Simple List of New Papers of Band Calculations(2001) [Top]
The author (careful after 11/19,
1997) selects new papers in a field of electronic structure
calculations and related studies.
All titles of a papers' list with the exception of Japanese titles
are deleted because of possibility of copyright problems (11/19,
1997). ("et. al.," --> "et al.")
- New papers [2008-][2007][2006][2005][2004][2003][2002][2000][1999][1997-1998]
- H. Rosner, R. Weht, M. D. Johannes, W. E. Pickett and E. Tosatti, Phys. Rev. Lett., Vol. 88, No. 2, 27001(2002)[Wien97][Superconductivity][Ferromagnetism]
- N. B. Zölfl, I. A. Nekrasov, Th. Pruschke, V. I. Anisimov and J. Keller, Phys. Rev. Lett., Vol. 87, No. 27, 276403(2001)[LDA+DMFT][LMTO][Spectral][Magnetic]
- G. L. W. Hart and A. Zunger, Phys. Rev. Lett., Vol. 87, No. 27, 275508(2001)[CE][Nonstoichiometry][Vacancy ordering]
- J. Gavillet, A. Loiseau, C. Journet, F. Willaime, F. Ducastelle and J.-C. Charlier, Phys. Rev. Lett., Vol. 87, No. 27, 275504(2001)[Experiment][Theory][QMD][HRTEM][Root-growth][Single-wall][Nanotube]
- B. Militzer, D. M. Ceperley, J. D. Kress, J. D. Johnson, L. A. Collins and S. Mazevet, Phys. Rev. Lett., Vol. 87, No. 27, 275502(2001)[PIMC][VASP][Double shock Hugoniot]
- N. A. Dubrovinskaia, et. al., Phys. Rev. Lett., Vol. 87, No. 27, 275501(2001)[Experiment][Theory][FP-LMTO][High pressure]
- R. Weht and W. E. Pickett, Phys. Rev. B65, 014415(2002)[Wien97][Magnetoelectronic][Ferrimagnetic][Hybrid]
- P. Javorsky, M. Divis, H. Sugawara, H. Sato and H. Mutka, Phys. Rev. B65, 014404(2002)[Experiment][Theory][Wien97][Crystal field][Magnetocrystalline anisotropy]
- S. Mazevet, J. D. Johnson, J. D. Kress, L. A. Collins and P. Blottiau, Phys. Rev. B65, 014204(2002)[VASP][Multiple-shock Hugoniot][Liquid]
- X. Huang, C. Bungaro, V. Godlevsky and K. M. Rabe, Phys. Rev. B65, 014108(2002)[PWSCF and PHONON][Lattice instability]
- R. E. Watson, M. Weinert and M. Alatalo, Phys. Rev. B65, 014103(2002)[FLASTO][Formation]
- X. Wan, J. Dong, H. Weng and D. Y. Xing, Phys. Rev. B65, 012502(2002)[Wien97][Different lattice constant]
- B. M'Passi-Mabiala, S. Meza-Aguilar and C. Demangeat, Phys. Rev. B65, 012414(2002)[TB-LMTO][Ferromagnetic][Surface ordered alloy][Substrate]
- K. Nakamura, A. J. Freeman, Ding-sheng Wang, L. Zhong, J. Fernandez-de-Castro, Phys. Rev. B65, 012402(2002)[FLAPW][Ferromagnetic][Antiferromagnetic][Interface][Exchange-biased film][Noncollinear][Roughness]
- E. Smargiassi, Phys. Rev. B65, 012301(2002)[FPMD][Self-diffusion]
- T. Iitaka and T. Ebisuzaki, Phys. Rev. B65, 012103(2002)[CASTEP][Elastic][High pressure]
- K. Leung, Phys. Rev. B65, 012102(2002)[VASP][Ion impurity]
- C. Gutierrez, A. Taga and B. Johansson, Phys. Rev. B65, 012101(2002)[VASP]
- D. J. Shu, F. Liu and X. G. Gong, Phys. Rev. B64, 245410(2001)[Predicting][Strain][Surface diffusion]
- N. Narita, S. Nagai and S. Suzuki, Phys. Rev. B64, 245408(2001)[FP-LCAO][Intercalated]
- S. Okada, Y. Miyamoto and M. Saito, Phys. Rev. B64, 245405(2001)[3D crystalline][Stable polymer]
- U. Freking, A. Mazur and J. Pollmann, Phys. Rev. B64, 245341(2001)[DFPT][Surface phonon]
- A. P. Horsfield, S. D. Kenny and H. Fujitani, Phys. Rev. B64, 245332(2001)[PLATO][ABINIT][Adsorption][Surface]
- Th. Lingner, et. al., Phys. Rev. B64, 245212(2001)[Experiment][Theory][LMTO-ASA][Vacancy][Annealing][Antisite pair]
- S. Inoue, K. Ueda, H. Hosono and N. Hamada, Phys. Rev. B64, 245211(2001)[Experiment][Theory][FLAPW][Transport][p-type]
- F. Gao, E. J. Bylaska, W. J. Weber and L. R. Corrales, Phys. Rev. B64, 245208(2001)[Defect]
- S. Ögut and J. R. Chelikowsky, Phys. Rev. B64, 245206(2001)[Real space][Point defect]
- M. Jain, L. Kronik, J. R. Chelikowsky and V. V. Godlevsky, Phys. Rev. B64, 245205(2001)[Spin polarization][Dilute magnetic]
- S. Fabris and C. Elsässer, Phys. Rev. B64, 245117(2001)[Mixed basis][Twin][Grain boundary]
- U. Häussermann and S. I. Simak, Phys. Rev. B64, 245114(2001)[Wien97][c/a variation][Divalent]
- R. Arita, Y. Tanida, K. Kuroki and H. Aoki, Phys. Rev. B64, 245112(2001)[TAPP][GW][Image-potential][Band-gap narrowing][Interface]
- Y. B. Abraham, N. A. W. Holzwarth, R. T. Williams, G. E. Matthews and A. R. Tackett, Phys. Rev. B64, 245109(2001)[PWPAW][Wien97][Defect]
- Jun-Hyung Cho, Dong-Hwa Oh and L. Kleinman, Phys. Rev. B64, 241306(R)(2001)[Surface]
- J. E. Jaffe and A. Zunger, Phys. Rev. B64, 241304(R)(2001)[VASP][Defect-induced][Nonpolar-to-polar transition][Surface]
- V. Tozzini, F. Buda and A. Fasolino, J. Phys. Chem. B, 105, 12477(2001)[Cluster][Prediction]
- J. A. Rodriguez, T. Jirsak, L. Gonzalez, J. Evans, M. Perez and A. Maiti, J. Chem. Phys., Vol. 115, No. 23, 10914(2001)[Experiment][Theory][CASTEP][Photoemission][XANES][Reaction][Doped][Cleavage]
- W. H. Xie and D. S. Xue, J. Phys.: Condens. Matter 13, 11679(2001)[FP-LMTO][Pressure][Substitution]
- A. Gali, J. E. Lowther and P. Deak, J. Phys.: Condens. Matter 13, 11607(2001)[Defect][Substitutional]
- H. Reniewicz, A. Andrejczuk, L. Dobrzynski, E. Zukowski and S. Kaprzyk, J. Phys.: Condens. Matter 13, 11597(2001)[Experiment][Theory][KKR][Compton scattering][Momentum density]
- G. Bester and M. Fähnle, J. Phys.: Condens. Matter 13, 11551(2001)[Mixed-basis PS][Interpretation][Chemical language][Stability]
- G. Bester and M. Fähnle, J. Phys.: Condens. Matter 13, 11541(2001)[Mixed-basis PS][Interpretation][Chemical language][Formalism][Implemetation]
- J. Choi, S. Mi Lee, Y. C. Choi, Y. H. Lee and J. C. Jiang, Chemical Physics Letters 349, 185(2001)[Experiment][Theory][CASTEP][ARUPS][Vertically aligned][Multiwall][Nanotube]
- Zhi-Pan Liu and P. Hu, J. Am. Chem. Soc. 123, 12596(2001)[Insight][Promotion][Dissociation][Surface]
- H. Cheng, D. B. Reiser, S. W. Dean, Jr. and K. Baumert, J. Phys. Chem. B, 105, 12547(2001)[VASP][Energetics][Formation][Surface]
- M. S. Miao, M.-L. Zhang, V. E. Van Doren, C. Van Alsenoy and J. L. Martins, J. Chem. Phys., Vol. 115, No. 24, 11317(2001)[VCS][Crystalline][High pressure]
- Z. Lodziana and J. K. Norskov, J. Chem. Phys., Vol. 115, No. 24, 11261(2001)[Adsorption][Surface][Stoichiometry]
- C. J. Zhang and P. Hu, J. Chem. Phys., Vol. 116, No. 1, 322(2002)[Transformation][Pathway][Energetics][Surface]
- S. Raugei and M. L. Klein, J. Chem. Phys., Vol. 116, No. 1, 196(2002)[CPMD][Solvation shell]
- P. H. Hahn, W. G. Schmidt and F. Bechstedt, Phys. Rev. Lett., Vol. 88, No. 1, 016402(2002)[Bulk excitonic][Surface][Optical]
- P. A. Korzhavyi, L. V. Pourovskii, H. W. Hugosson, A. V. Ruban and B. Johansson, Phys. Rev. Lett., Vol. 88, No. 1, 015505(2002)[FP-LMTO][Phase equilibria]
- Jun-Hyung Cho and L. Kleinman, Phys. Rev. B64, 235420(2001)[Adsorption][Surface]
- S. Tinte and M. G. Stachiotti, Phys. Rev. B64, 235403(2001)[FLAPW][Surface][Ferroelectric][Phase transition][Ultra thin film]
- G. Profeta, A. Blasetti, S. Picozzi, A. Continenza and A. J. Freeman, Phys. Rev. B64, 235312(2001)[FLAPW][Termination effect][Metal/ceramic junction][Interface][Schottky barrier]
- S. Tanaka and M. Kohyama, Phys. Rev. B64, 235308(2001)[Polar interface]
- Th. Böker, R. Severin, A. Müller, C. Janowitz, R. Manzke, D. Voss, P. Krüger, A. Mazur and J. Pollmann, Phys. Rev. B64, 235305(2001)[Experiment][Theory][ARPES][
- Jun-Hyung Cho, Dong-Hwa Oh, K. S. Kim and L. Kleinman, Phys. Rev. B64, 235302(2001)[Weakly correlated][1D chain][Surface]
- J. Y. Raty, V. V. Godlevsky, J. P. Gaspard, C. Bichara, M. Bionducci, R. Bellissent, R. Ceolin, J. R. Chelikowsky and Ph. Ghosez, Phys. Rev. B64, 235209(2001)[Experiment][Theory][Distance correlation][Liquid]
- Ji-Wook Jeong and A. Oshiyama, Phys. Rev. B64, 235204(2001)[Impurity][Diffusion pathway][Crystalline]
- P. Zhang, V. H. Crespi, E. Chang, S. G. Louie and M. L. Cohen, Phys. Rev. B64, 235201(2001)[Metastable][Alloy][CVD][Precursor]
- A. V. Smirnov and D. D. Johnson, Phys. Rev. B64, 235129(2001)[screened KKR][Accuracy][Limitation][Localized GF][Science application]
- K. Rossnagel, O. Seifarth, L. Kipp, M. Skibowski, D. Voss, P. Krüger, A. Mazur and J. Pollmann, Phys. Rev. B64, 235119(2001)[Experiment][Theroy][ARPES][ASPHERE][Fermi surface][CDW mechanism]
- A. Dal Corso, Phys. Rev. B64, 235118(2001)[DFPT][USPP]
- A. Simunek and J. Vackar, Phys. Rev. B64, 235115(2001)[Correlation][CLS][Bulk modulus]
- D. Ehm, F. Reinert, G. Nicolay, S. Schmidt, S. Hüfner, R. Claessen, V. Eyert and C. Geibel, Phys. Rev. B64, 235104(2001)[Experiment][Theory][ASW][ARPES]
- E. M. Levin, V. K. Pecharsky, K. A. Gschneidner, Jr. and G. J. Miller, Phys. Rev. B64, 235103(2001)[Experiment][Theory][TB-LMTO-ASA][Resistivity][Electronic heat capacity]
- C. Majumder, V. Kumar, H. Mizuseki and Y. Kawazoe, Phys. Rev. B64, 233405(2001)[VASP][Small cluster][Energetics][Fragmentation]
- J. S. Faulkner, Phys. Rev. B64, 233113(2001)[PCPA][Ergodicity]
- F. Starrost, H. Kim, S. C. Watson, E. Kaxiras and E. A. Carter, Phys. Rev. B64, 235105(2001)[Modeling][Bulk magnetism][Spin-dependent PS]
- O. N. Mryasov and A. J. Freeman, Phys. Rev. B64, 233111(2001)[FP-LMTO][Criteria][Transparent conducting]
- M. Iannuzzi and M. Parrinello, Phys. Rev. B64, 233104(2001)[CPMD][k-p method][DFPT][DOS]
- D. Ricci, G. Pacchioni, M. A. Szymanski, A. L. Shluger and A. M. Stoneham, Phys. Rev. B64, 224104(2001)[MD][VASP][Disorder][Amorphous][Embedded cluster][Defect center]
- A. S. Foster, V. B. Sulimov, F. L. Gejo, A. L. Shluger and R. M. Nieminen, Phys. Rev. B64, 224108(2001)[VASP][Electronic level][Point defect]
- S. A. Bonev and N. W. Ashcroft, Phys. Rev. B64, 224112(2001)[VASP][Jellium][First-principles pair interaction]
- S. Vannarat, M. H. F. Sluiter and Y. Kawazoe, Phys. Rev. B64, 224203(2001)[Solute-dislocation interaction][Alloy]
- M. Benoit, S. Ispas and M. E. Tuckerman, Phys. Rev. B64, 224205(2001)[CPMD][Structural][Molten]
- V. Cacius and A. V. Postnikov, Phys. Rev. B64, 224303(2001)[Wien97][Zone-center phonon]
- S. Araki, R. Settai, T. C. Kobayashi, H. Harima and Y. Onuki, Phys. Rev. B64, 224417(2001)[Experiment][Theory][FLAPW][dHvA][Fermi surface][Pressure]
- E. Ravindran, P. Vajeeston, R. Vidya, A. Kjekshus and H. Fjellvag, Phys. Rev. B64, 224509(2001)[Wien97][TB-LMTO-ASA47][FP-LMTO][Superconducting]
- E. Schwegler, G. Galli, F. Gygi and R. Q. Hood, Phys. Rev. Lett., Vol. 87, No. 26, 265501(2001)[Jeep][Dissociation][Pressure]
- R. Schaub, P. Thostrup, N. Lopez, E. Laegsgaard, I. Stensgaard, J. K. Norskov and F. Besenbacher, Phys. Rev. Lett., Vol. 87, No. 26, 266104(2001)[Experiment][Theory][STM][Vacancy][Active site][Dissociation][Surface]
- M. Lazzeri and A. Selloni, Phys. Rev. Lett., Vol. 87, No. 26, 266105(2001)[pwscf][Stress-driven reconstruction][Surface]
- S. Sanvito and N. A. Hill, Phys. Rev. Lett., Vol. 87, No. 26, 267202(2001)[SIESTA][Transport][Digital ferromagnetic][Heterostructure]
- E. J. Walter, S. P. Lewis and A. M. Rappe, Surface Science 495, 44(2001)[Adsorption]
- C. Engler, J. Dittmar and T. Chasse, Surface Science 495, 55(2001)[CASTEP][Stability][Reconstruction]
- S. D. Elliott and S. P. Bates, Surface Science 495, 211(2001)Stoichiometric][Reconstruction]
- S. Köstlmeier-Gemming and C. Elsässer, Phys. Chem. Chem. Phys., 3, 5140(2001)[Mixed basis][Corrosion][Adhesive interlayer]
- E. Z. da Silva, A. J. R. da Silva and A. Fazzio, Phys. Rev. Lett., Vol. 87, No. 25, 256102(2001)[NRL-TB-MD][Nanowire][Break]
- M. S. Patwari and R. H. Victora, Phys. Rev. B64, 214417(2001)[LASTO][Search][Magnetic moment][Recording head]
- O. J. Zogal, W. Wolf, P. Herzig, A. H. Vuorimäki, E. E. Ylinen and P. Vajda, Phys. Rev. B64, 214110(2001)[Experiment][Theory][FLAPW][Probing][NMR][Electric-field gradient]
- S. Ispas, M. Benoit, P. Jund and R. Jullien, Phys. Rev. B64, 214206(2001)[CPMD][MD][Structural][Glass]
- D. C. Swift, G. J. Ackland, A. Hauer and G. A. Kyrala, Phys. Rev. B64, 214107(2001)[CASTEP][EOS][Shock wave][Phase transition][Thermal]
- I. Loa, M. Divis, V. Nekvasil, S. Jandl, K. Syassen, A. A. Nugroho and A. A. Menovsky, Phys. Rev. B64, 214106(2001)[Experiment][Theory][Wien97][Raman][Crystal-field excitation][Pressure]
- D. Roundy and M. L. Cohen, Phys. Rev. B64, 212103(2001)[Ideal strength][Stress][Stain]
- N. C. Hernandez and J. F. Sanz, J, Phys. Chem. B, 105, 12111(2001)[MD][VASP][Deposition][Surface]
- Bao-xing Li and Pei-lin Cao, J. Phys.: Condens. Matter 13, 10865(2001)[FP-LMTO][Distorted cage][Cluster]
- E. Wachowicz and A. Kiejna, J. Phys.: Condens. Matter 13, 10767(2001)[fhi96md][Surface]
- S. J. Jenkins, M. A. Petersen and D. A. King, Surface Science 494, 159(2001)[CASTEP][Missing row reconstruction]
- S. J. Jenkins and D. A. King, Surface Science 494, L793(2001)[CASTEP][Minority][Surface state][Half-metallic ferrimagnet]
- P. Vassilev, C. Hartnig, M. T. M. Koper, F. Frechard and R. A. van Santen, J. Chem. Phys., Vol. 115, No. 21, 9815(2001)[VASP][Liquid][Water-vapor interface]
- D. Spisak and J. Hafner, Phys. Rev. B64, 205422(2001)[VASP][Growth][Film][Interdiffusion][Surfactant][Island formation]
- A. Klein, S. Tiefenbacher, V. Eyert, C. Pettenkofer and W. Jaegermann, Phys. Rev. B64, 205416(2001)[Experiment][Theory][ASW-ASA][LEED][Photoemission][Single-layer][Interlayer][van der Waals]
- D. Balamurugan and R. Prasad, Phys. Rev. B64, 205406(2001)[CPMD][Ground-state structure][Cluster]
- T. Balasubramanian, L. I. Johansson, P.-A. Glans, C. Virojanadara, V. M. Silkin, E. V. Chulkov and P. M. Echenique, Phys. Rev. B64, 205401(2001)[Experiment][Theory][Surface state lifetime]
- J. A. Rodriguez and N. Takeuchi, Phys. Rev. B64, 205315(2001)[Adsorption][Single monolayer]
- C. Colinet and A. Pasturel, Phys. Rev. B64, 205102(2001)[VASP][Phase stability]
- R. R. Wixom, G. B. Stringfellow and N. A. Modine, Phys. Rev. B64, 201322(R)(2001)[VASP][Triple-period ordering]
- Lin-Wang Wang, Phys. Rev. B64, 201107(R)(2001)[PS][Mask-function][Real-space implementation]
- S. Okada, S. Saito and A. Oshiyama, Phys. Rev. B64, 201303(R)(2001)[Semiconducting form][Chain][Encapsulated][Nanotube]
- C. D. Spataru, M. A. Cazalilla, A. Rubio, L. X. Benedict. P. M. Echenique and S. G. Louie, Phys. Rev. Lett., Vol. 87, No. 24, 246405(2001)[GW][Anomalous quasiparticle lifetime]
- S. Santi, S. B. Dugdale and T. Jarlborg, Phys. Rev. Lett., Vol. 87, No. 24, 247004(2001)[LMTO][Longitudinal spin fluctuation][Superconductivity][Ferromagnetic]
- M. Oshikiri and F. Aryasetiawan, phys. stat. sol. (b) 228, No. 2, 567(2001)[LMTO-ASA][GW][Self-energy correction][Band mass]
- B. Abbar, B. Bouhafs, H. Aourag, G. Nouet and P. Ruterana, phys. stat. sol. (b) 228, No. 2, 457(2001)[Wien97][Optical][Hydrostatic pressure]
- S. Stackhouse, P. V. Coveney and E. Sandre, J. Am. Chem. Soc., 123, 11764(2001)[CASTEP][Formation][Nanocomposite][Self-catalyzed][Polymerization]
- R. Drautz, H. Reichert, M. Fähnle, H. Dosch and J. M. Sanchez, Phys. Rev. Lett., Vol. 87, No. 23, 236102(2001)[Experiment][Theory][Mixed-basis][X-ray][Spontaneous L12 order][Surface]
- P. Sen, S. Ciraci, A. Buldum and I. P. Batra, Phys. Rev. B64, 195420(2001)[VASP][Atomic chain]
- S. Reich, C. Thomsen and P. Ordejon, Phys. Rev. B64, 195416(2001)[SIESTA][Phonon][Chiral nanotube]
- E. Hult, P. Hyldgaard, J. Rossmeisl and B. I. Lundqvist, Phys. Rev. B64, 195414(2001)[DACAPO][van der Waals force][Free-electron-like surface]
- D. J. Chadi, Phys. Rev. B64, 195403(2001)[Intrinsic][Defect][Interface]
- P. Carrier, L. J. Lewis and M. W. C. Dharma-wardana, Phys. Rev. B64, 195330(2001)[Wien97][Confinement][Optical enhancement][Superlattice]
- R. H. Miwa and G. P. Srivastava, Phys. Rev. B64, 195328(2001)[Covered][Surface]
- C. Sgiarovello, N. Binggeli and A. Baldereschi, Phys. Rev. B64, 195305(2001)[Surface morphology][Ionization potential]
- C. Wang and Q.-M. Zhang, Phys. Rev. B64, 195204(2001)[Passivation]
- G. K. H. Madsen, P. Blaha, K. Schwarz, E. Sjöstedt and L. Nordström, Phys. Rev. B64, 195134(2001)[Efficient linearization][LAPW][APW+lo][Wien97]
- I. Matsumoto, H. Kawata and N. Shiotani, Phys. Rev. B64, 195132(2001)[Experiment][Theory][KKR-CPA][Compton scattering][Fermi-surface][Disordered alloy][SRO]
- J. S. Dolado, V. M. Silkin, M. A. Cozalilla, A. Rubio and P. M. Echenique, Phys. Rev. B64, 195128(2001)[Lifetime][Mean-free path][Hot electron]
- A. Marini, G. Onida and R. D. Sole, Phys. Rev. B64, 195125(2001)[Absorption]
- I. I. Tupitsuyn, A. Deineka, V. A. Trepakov, L. Jastrabik and S. E. Kapphan, Phys. Rev. B64, 195111(2001)[CASTEP][INDO][Energy structure]
- G. K. H. Madsen, Bo B. Iversen, P. Blaha and K. Schwarz, Phys. Rev. B64, 195102(2001)[Wien97][
- K. Umemoto, S. Saito, S. Berber and D. Tomanek, Phys. Rev. B64, 193409(2001)[Foam][Spanning][Phase space]
- C. Uiberacker and P. M. Levy, Phys. Rev. B64, 193404(2001)[SPR-KKR-ASA][Interface state][Magnetic tunnel junction]
- W. Kim, H. Kim, G. Lee, Young-Kyu Hong, K. Lee, C. Hwang, Dal-Hyun Kim and Ja-yong Koo, Phys. Rev. B64, 193313(2001)[Experiment][Theory][VASP][STM][Adsorption][Molecule][Surface]
- P. Sen, S. Ciraci, I. P. Batra and C. H. Grein, Phys. Rev. B64, 193310(2001)[VASP][Covered][Surface][Reconstruction]
- P. Venezuela, G. M. Dalpian, A. J. R. da Silva and A. Fazzio, Phys. Rev. B64, 193202(2001)[Atomistic][Alloy]
- P. Maragakis, J. Soler and E. Kaxiras, Phys. Rev. B64, 193101(2001)[Real space][Variational finite-difference][Kinetic energy operator]
- Special Issue on Advances in Computational Materials Science and Engineering II, Materials Transactions, Vol. 42, No. 11, November 2001, Many papers for band calculations
- I. Tanaka, F. Oba, M. Yoshiya, K. Tatsumi and W. Y. Ching, OYOBUTSURI, Vol. 70, No. 12, 1442(2001)[High pressure][Material design][Direct band-gap][Dopant][XANES/ELNES][Chemical bond](in Japanese)
- S. Limpijumnong and C. G. Van de Walle, phys. stat. sol. (b) 223, No. 1, 303(2001)[Passivation][Doping]
- A. A. Demkov and O. F. Sankey, J. Phys.: Condens. Matter 13, 10433(2001)[Fireball96][Supralattice]
- J. Y. Huang, L.-C. Tang and M. H. Lee, J. Phys.: Condens. Matter 13, 10417(2001)[CASTEP][Optical][Ternary]
- Ye Xu and M. Mavrikakis, Surface Science 494, 131(2001)[DACAPO][Adsorption][Dissociation][Thermochemistry][Reaction barrier][Strain]
- L. Pizzagalli and A. Catellani, Surface Science 494, 53(2001)[Restructuring]
- N. Takeuchi, Surface Science 494, 21(2001)[Bond conserving rotation][Adatom][Rest atom][Reconstruction]
- L. G. Hector Jr., S. M. Opalka, G. A. Nitowski, L. Wieserman, D. J. Siegel, H. Yu and J. B. Adams, Surface Science 494, 1(2001)[VASP-PAW][Reaction enthalpy][Chemical reaction]
- Hae-Kyung Jeong, T. Komesu, I. N. Yakovkin and P. A. Dowben, Surface Science 494, L773(2001)[Experiment][Theory][LAPW][IPES][Sensitivity][Unoccupied band]
- Journal of Physics and Chemistry of Solids, SPECIAL ISSUE SAGAMORE XIII: CHARGE AND MOMENTUM DENSITIEES, Vol. 62, No. 12, December(2001), Many papers for band calculations
- H. C. Herper, P. Weinberger, A. Vernes, L. Szunyogh and C. Sommers, Phys. Rev. B64, 184442(2001)[screened KKR][Electric transport][Heterostructure]
- V. Popescu, H. Ebert, B. Nonas and P. H. Dederichs, Phys. Rev. B64, 184407(2001)[SPR-KKR][Spin][Orbital][Magnetic moment][Impurity][surface]
- A. van der Ven, G. Ceder, M. Asta and P. D. Tepesch, Phys. Rev. B64, 184307(2001)[VASP][ECI][Ionic diffusion][Nondilute carrier]
- R. Kouba, A. Taga, C. Ambrosch-Draxl, L. Nordstr&ounl;m and B. Johansson, Phys. Rev. B64, 184306(2001)[LAPW][Phonon][Electron-phonon interaction][Linear-response]
- P. L. Potapov, S. E. Kulkova, D. Schryvers and J. Verbeeck, Phys. Rev. B64, 184110(2001)[Experiment][Theory][Wien97][EELS][ELNES][Ionization edge][Intermetallic]
- K. Tatsumi, I. Tanaka, H. Inui, K. Tanaka, M. Yamaguchi and H. Adachi, Phys. Rev. B64, 184105(2001)[CASTEP][Energetic][Solid solution]
- T. Shishidou, A. J. Freeman and R. Asahi, Phys. Rev. B64, 180401(R)(2001)[FLAPW][Effect of GGA][Half-metallicity][Itinerant ferromagnet]
- J. H. Shim, S. K. Kwon and B. I. Min, Phys. Rev. B64, 180510(R)(2001)[LMTO][Antiperovskite superconductor]
- V. P. Zhukov, V. M. Silkin, E. V. Chulkov and P. M. Echenique, Phys. Rev. B64, 180507(R)(2001) [PWPP][TB-LMTO][Dielectric function][Collective excitation]
- D. M. Benoit, D. Sebastiani and M. Parrinello, Phys. Rev. Lett., Vol. 87, No. 22, 226401(2001)[CPMD][DFPT][Accurate total energy][Without self-consistency]
- M. Pagliai, S. Raugei, G. Cardini and V. Schettino, Phys. Chem. Chem. Phys., 3, 4870(2001)[CPMD][Gaussian98][SN2 reaction]
- S. Ghosh, B. Sanyal, C. B. Chaudhuri and A. Mookerjee, Eur. Phys. J. B 23, 455(2001)[TB-LMTO-ASR][Magnetism][Disordered alloy]
- M. Fuentes-Cabrera, J. Phys.: Condens. Matter 13, 10117(2001)[VASP][Vibrational][Pressure]
- D. C. Sorescu, K. D. Jordan and P. Avouris, J. Phys. Chem. B, 105, 11227(2001)[VASP][Adsorption][Single-walled][Nanotube]
- I. Wilkinson, R. J. Hughes, Zs. Major, S. B. Dugdale, M. A. Alam, E. Bruno, B. Ginatempo and E. S. Giuliano, Phys. Rev. Lett., Vol. 87, No. 21, 216401(2001)[KKR-CPA][2D-ACAR][Fermi surface][Nesting][Disordered alloy]
- G. Held, W. Braun, H.-P. Steinrück, S. Yamagishi, S. J. Jenkins and D. A. King, Phys. Rev. Lett., Vol. 87, No. 21, 216102(2001)[Experiment][Theory][CASTEP][LEED][Light-atom][Adsorbed][Surface]
- Guang-Hong Lu, A. Suzuki, A. Ito, M. Kohyama and R. Yamamoto, Philosophical Magazine Letters, Vol. 81, No. 11, 757(2001)[Grain boundary][Impurity]
- Z. Fang and K. Terakura, Journal of the Physical Society of Japan, Vol. 70, No. 11, 3356(2001)[Surface magnetic phase diagram][VCA][CMR]
- W. Münch, K.-D. Kreuer, W. Silvestri, J. Maier and G. Seifert, Solid State Ionics 145, 437(2001)[CPMD][Diffusion mechanism][Molecule chain]
- L. Benco, D. Tunega, J. Hafner and H. Lischka, J. Phys. Chem. B, 105, 10812(2001)[VASP][PAW][Upper limit][Bond]
- M. Alfredsson and C. R. A. Catlow, Phys. Chem. Chem. Phys., 3, 4129(2001)[VASP][Modelling][Surface]
- J. S. Braithwaite, C. R. A. Catlow, J. H. Harding and J. D. Gale, Phys. Chem. Chem. Phys., 3, 4052(2001)[GULP][VASP][Intercalation][Combined classical, quantum]
- Y. Hara, N. T. Hashimoto and M. Nagaoka, Chemical Physics Letters 348, 107(2001)[CASTEP][Adsorption][Surface][Linear dependence][Coverage ratio]
- A. Kowalczyk, G. Chelkowska and A. Szajek, Solid State Communications 120, 407(2001)[Experiment][Theory][TB-LMTO-ASA47][XPS]
- C. R. S. da Silva, P. Venezuela, A. J. R. da Silva and A. Fazzio, Solid State Communications 120, 369(2001)[FP-VCS-MD][Pressure induced phase transition]
- U. F. Röhrig and I. Frank, J. Chem. Phys., Vol. 115, No. 18, 8670(2001)[CPMD][Gaussian98][Polymer][Tensile stress]
- A. Michaelides and P. Hu, J. Chem. Phys., Vol. 115, No. 18, 8570(2001)[Surface][Chemisorption][Adsorption]
- Y. Ishii and T. Fujiwara, Phys. Rev. Lett., Vol. 87, No. 20, 206408(2001)[LMTO-ASA][Hybridization mechanism][Cohesion][Quasicrystal]
- D. Connetable, V. Timoshevskii, E. Artacho and X. Blase, Phys. Rev. Lett., Vol. 87, No. 20, 206405(2001)[PWPP][Wien97][Tailoring band gap][Hardness][Intercalation][Doped]
- S. Limpijumnong, J. E. Northrup and C. G. Van de Walle, Phys. Rev. Lett., Vol. 87, No. 20, 205505(2001)[Entropy-driven stabilization][Novel configuration][Acceptor]
- M. Eberhart, Phys. Rev. Lett., Vol. 87, No. 20, 205503(2001)[FLASTO][Charge-density-shear-moduli][Alloy]
- Siu-Pang Chan, G. Chen, X. G. Gong and Zhi-Feng Liu, Phys. Rev. Lett., Vol. 87, No. 20, 205502(2001)[VASP][Chemisorption][Nanotube][High pressure]
- J. Kunes, P. M. Oppeneer, H.-Ch. Mertins, F. Schäfers, A. Gaupp, W. Gudat and P. Novak, Phys. Rev. B64, 174417(2001)[Experiment][Theory][Wien97][X-ray Faraday effect][L2,3 edge]
- D. Gall, M. Stoehr and J. E. Greene, Phys. Rev. B64, 174302(2001)[Experiment][Theory][VASP][Vibrational mode][Epitaxial][Surface][Raman spectroscopy]
- A. Janotti, S.-H. Wei and D. J. Singh, Phys. Rev. B64, 174107(2001)[FLAPW][Stability]
- A. Eichler, Phys. Rev. B64, 174103(2001)[VASP][Doped][Ion conductivity]
- M. Ross and L. H. Yang, Phys. Rev. B64, 174102(2001)[GGA-MD][Shock-compressed][Liquid][Failure of DFT]
- V. M. Silkin, E. V. Chulkov and P. M. Echenique, Phys. Rev. B64, 172512(2001)[Surface][Image-potential]
- D. A. Papaconstantopoulos and M. J. Mehl, Phys. Rev. B64, 172510(2001)[Precise tight-binding description]
- S. Ogata, N. Hirosaki, C. Kocer and H. Kitagawa, Phys. Rev. B64, 172102(2001)[Ideal tensile strength]
- J. VandeVondele, A. Magistrato and U. Rothlisberger, Inorg. Chem., 40, 5780(2001)[CPMD][Cis-trans][Isomerization][Triply-bonded][Pathway]
- A. Markovits, M. K. Skalli, C. Minot, G. Pacchioni, N. Lopez and F. Illas, J. Chem. Phys., Vol. 115, No. 17, 8172(2001)[Gaussian98][CRYSTAL][VASP][Competition][Chemical bonding][Magnetism][Adsorption][Surface]
- D. Loffreda, F. Delbecq, D. Simon and P. Sautet, J. Chem. Phys., Vol. 115, No. 17, 8101(2001)[VASP][Breaking][bond][Alloy surface][Reaction path]
- M. V. Bollinger, J. V. Lauritsen, K. W. Jacobsen, J. K. Norskov, S. Helveg and F. Besenbacher, Phys. Rev. Lett., Vol. 87, No. 19, 196803(2001)[DACAPO][1D metallic edge state]
- P. Mohn, C. Persson, P. Blaha, K. Schwarz, P. Novak and H. Eschrig, Phys. Rev. Lett., Vol. 87, No. 19, 196401(2001)[Wien97][Correlation][Paramagnetic]
- J. Schäfer, E. Rotenberg, S. D. Kevan, P. Blaha, R. Claessen and R. E. Thorne, Phys. Rev. Lett., Vol. 87, No. 19, 196403(2001)[Wien97][High-temperature symmetry breaking][Quasi-1D solid]
- C. C. Cudia, S. W. Hla, G. Comelli, Z. Sljivancanin, B. Hammer, A. Baraldi, K. C. Prince and R. Rosei, Phys. Rev. Lett., Vol. 87, No. 19, 196104(2001)[Experimental[Theory][Reaction mechanism][Catalytic][Surface][STM]
- D. Donadio, M. Bernasconi and M. Boero, Phys. Rev. Lett., Vol. 87, No. 19, 195504(2001)[CPMD][Photoinduced interconversion][Deficient center][Amorphous]
- U. Grossner, J. Furthmüller and F. Bechstedt, Phys. Rev. B64, 165308(2001)[VASP][Stability][Reconstruction][Surface electronic state]
- P. A. Fedders, Phys. Rev. B64, 165206(2001)[SIESTA][Energetics][Bonded][Supercell]
- M. Yu, C. S. Jayanthi, D. A. Drabold and S. Y. Wu, Phys. Rev. B64, 165205(2001)[PAO][Strain relaxation][Local structural change][Alloy]
- C. W. Myles, J. Dong and O. F. Sankey, Phys. Rev. B64, 165202(2001)[VASP][Structural]
- L. C. Balbas, J. L. Martins and J. M. Soler, Phys. Rev. B64, 165110(2001)[EX][Energy][Potential][Stress]
- N. G. Szwacki and B. Boguslawski, Phys. Rev. B64, 161201(R)(2001)[Alloy][Symmetry-induced]
- G. Kresse, S. Surnev, M. G. Ramsey and F. P. Netzer, Surface Science 492, 329(2001)[VASP][PAW][Growth][Thermodynamics]
- ISSI PDSC-2000, Surface Science 493, No. 1-3, Many papers for band calculations
- I. R. Shein and A. L. Ivanovskii, phys. stat. sol. (b) 227, No. 2, R1(2001)[FP-LMTO][Supercondcutivity]
- M. Said, F. Ben Zid, C. M. Bertoni and S. Ossicini, Eur. Phys. J. B. 23, 191(2001)[LMTO-ASA]
- J. D. Gale, A. L. Rohl, V. Milman and M. C. Warren, J. Phys. Chem. B, 105, 10236(2001)[CASTEP][SIESTA]
- E. L. P. Blanca, C. O. Rodriguez, J. Shitu and D. L. Novikov, J. Phys.: Condens. Matter 13, 9463(2001)[Wien97][FP-LMTO][Localization][Exchange-correlation hole][Magnetic]
- M. Geshi, T. Oda and Y. Hiwatari, J. Phys.: Condens. Matter 13, 9401(2001)[Wien97][Structural stability][High pressure][Orthorombic phase]
- F. Mittendorfer and J. Hafner, Surface Science 492, 27(2001)[VASP][PAW][Adsorption]
- P. J, Feibelman and T. Michely, Surface Science 492, L723(2001)[VASP][STM][FIM][Dimer][Dissociation]
- D. R. Jennison, O. Dulub, W. Hebenstreit and U. Diebold, Surface Science 492, L677(2001)[Experiment][Theory][VASP][SMSI][Ultrathin film][Nanocrystal]
- K. Knorr, B. Winkler and V. Milman, Z. Kristallogr. 216, 495(2001)[CASTEP][Compression mechanism][Phase transition]
- Xiao-Gang Wang and J. R. Smith, Phys. Rev. Lett., Vol. 87, No. 18, 186103(2001)[FLAPW][Adhesion][Termination]
- S. Chacko, M. Deshpande and D. G. Kanhere, Phys. Rev. B64, 155409(2001)[BOMD][Structural][Binary cluster]
- T. Nagano, K. Tsumuraya, H. Eguchi and D. J. Singh, Phys. Rev. B64, 155403(2001)[Bonding][Charge transfer][Cluster]
- M. M. Bülbül, M. Cakmak, G. P. Srivastava and K. Colakoglu, Phys. Rev. B64, 155318(2001)[Adsorption][Surface]
- B. J. Ingram, T. O. Mason, R. Asahi, K. T. Park and A. J. Freeman, Phys. Rev. B64, 155114(2001)[Experiment][Theory][FLAPW][Small polaron hole][Transport]
- J. E. Klepeis, O. Beckstein, O. Pankratov and G. L. W. Hart, Phys. Rev. B64, 155110(2001)[FPLMTO][Chemical bonding][Elasticity][Valence force field]
- E. K. Chang, X. Blase and S. G. Louie, Phys. Rev. B64, 155108(2001)[Quasiparticle][GW]
- J. Tobola, L. Jodin, P. Pecheur, H. Scherrer, G. Venturini, B. Malaman and S. Kaprzyk, Phys. Rev. B64, 155103(2001)[Experiment][Theory][KKR-CPA][Composition-induced MSM][Crossover]
- J. Kunes and P. Novak, R. Schmid, P. Blaha and K. Schwarz, Phys. Rev. B64, 153102(2001)[Wien97][Spin-orbit][Local orbital extension]
- K. T. Park, J. Phys.: Condens. Matter 13, 9231(2001)[FLAPW][Layered]
- S. Jenkins and I. Morrison, J. Phys.: Condens. Matter 13, 9207(2001)[CASTEP][Projected vibrational DOS][Various phase]
- J. R. Chelikowsky, J. J. Derby, V. V. Godlevsky, M. Jain and J. Y. Raty, J. Phys.: Condens. Matter 13, R817(2001)[Ab initio][Liquid semiconductor][PDFM][Topical Review]
- S. Izvekov and G. A. Voth, J. Chem. Phys., Vol. 115, No. 15, 7196(2001)[CPMD][Interface]
- C. J. Zhang and P. Hu, J. Chem. Phys., Vol. 115, No. 15, 7182(2001)[Decomposition][Surface][Bond scission]
- A. D. Fortes, J. P. Brodholt, I. G. Wood, L. Vocadlo and H. D. B. Jenkins, J. Chem. Phys., Vol. 115, No. 15, 7006(2001)[VASP]
- Y. Nagai, T. Chiba, Z. Tang, T. Akahane, T. Kanai, M. Hasegawa, M. Takenaka and E. Kuramoto, Phys. Rev. Lett., Vol. 87, No. 17, 176402(2001)[Experiment][Theory][FLAPW][2D-ACAR][NCEP][Fermi surface]
- I. A. Abrikosov, W. Olovsson and B. Johansson, Phys. Rev. Lett., Vol. 87, No. 17, 176403(2001)[CPA][Hybridization][CLS][Random alloy]
- Y. Gohda and S. Watanabe, Phys. Rev. Lett., Vol. 87, No. 177601(2001)[Total energy distribution][Field-emitter] [Surface][Single-atom terminated]
- Y. X. Wang, W. L. Zhong, C. L. Wang and P. L. Zhang, Solid State Communications 120, 137(2001)[Wien97]
- Y. X. Wang, W. L. Zhong, C. L. Wang and P. L. Zhang, Solid State Communications 120, 133(2001)[Wien97][Optical]
- F. Bechstedt, A. Fissel, J. Furthmüller, U. Grossner and A. Zywietz, J. Phys.: Condens. Matter 13, 9027(2001)[VASP][Native defect][Complex]
- P. Deak, B. Aradi and A. Gali, J. Phys.: Condens. Matter 13, 9019(2001)[FHI98MD][Doping][Passivation]
- C. Persson, R. Ahuja, A. F. da Silva and B. Johansson, J. Phys.: Condens. Matter 13, 8945(2001)[Wien97][Dielectric function]
- C. Persson, Bo E. Sernelius, A. F. da Silva, R. Ahuja and B. Johansson, J. Phys.: Condens. Matter 13, 8915(2001)[Wien97][Effective][Hole mass][Intrinsic][Heavily n-type][Doped]
- H. Katayama-Yoshida, T. Nishimatsu, T. Yamamoto and N. Orita, J. Phys.: Condens. Matter 13, 8901(2001)[ASW][PWPP][Codoping][Fabrication][low-resistivity][Wide band-gap][p-type][n-type][Prediciton]
- J. A. Chisholm and P. D. Bristowe, J. Phys.: Condens. Matter 13, 8875(2001)[CETEP][Formation energy][Acceptor level][Dopant]
- A. Calzolari, C. A. Pignedoli, R. Di Felice, C. M. Bertoni and A. Catellani, Surface Science 491, 265(2001)[FHI98MD][Adsorption]
- S. K. Nayak, P. Jena, V. S. Stepanyuk and W. Hergert, Surface Science 491, 219(2001)[KKR][Atomic relaxation][Magnetic moment][Dimer]
- R. C. Egeberg, S. Dahl, A. Logadottir, J. H. Larsen, J. K. Norskov and I. Chorkendorff, Surface Science 491, 183(2001)[Experiment][Theory][DACAPO][Dissociation][Step]
- N. H. de Leeuw, J. Phys. Chem. B, 105, 9747(2001)[VASP][Defect]
- Y. Tokiwa, et. al., Journal of the Physical Society of Japan, Vol. 70, No. 10, 2982(2001)[Experiment][Theory][RLAPW][dHvA][Magnetic][Fermi surface]
- C. Rovira, J. J. Novoa and P. Ballone, J. Chem. Phys., Vol. 115, No. 14, 6406(2001)[Bonding][Collective proton mode][Cluster][periodic layer][acid]
- A. A. Farajan, M. Mikami, P. Ordejon and K. Tanabe, J. Chem. Phys., Vol. 115, No. 14,6401(2001)[Ring closure][Formation process]
- S. Heinze, G. Bihlmayer and S. Blügel, phys. stat. sol.(a) 187, No. 1, 215(2001)[FLAPW][STM][Surface alloy]
- K. Hermann, A. Chakrabarti, A. Haras, M. Witko and B. Tepper, phys. stat. sol.(a) 187, No. 1, 137(2001)[FLAPW(Wien?)][Periodic][Local system]
- S. N. Rashkeev, D. M. Fleetwood, R. D. Schrimpf and S. T. Pantelides, Phys. Rev. Lett., Vol. 87, No. 16, 165506(2001)[Defect generation][Interface]
- S. B. Zhang, W. E. McMahon, J. M. Olson and Su-Huai Wei, Phys. Rev. Lett., Vol. 87, No. 16, 166104(2001)[Step][Revisited][Theory versus experiment][Surface]
- V. Bellini, R. Zeller and P. H. Dederichs, Phys. Rev. B64, 144427(2001)[SKKR][Hyperfine][Interface]
- C. O. Rodriguez, M. V. Ganduglia-Pirovano, E. L. P. Blanca and M. Petersen, Phys. Rev. B64, 144419(2001)[Wien97][Hyperfine][Impurity][Interface]
- A. V. Andreev, M. Divis, P. Javorsky, K. Prokes, V. Sechovsky, J. Kunes and Y. Shiokawa, Phys. Rev. B64, 144408(2001)[Experiment][Theory][Wien97][Magnetism]
- C. Massobrio, A. Pasquarello and R. Car, Phys. Rev. B64, 144205(2001)[Short][Intermediate][Liquid]
- M. Rasamny, M. Weinert, G. W. Fernando and R. E. Watson, Phys. Rev. B64, 144107(2001)[LASTO][PWPP][Thermodynamic][Defect]
- C. Berne, M. Sluiter, Y. Kawazoe, T. Hansen and A. Pasturel, Phys. Rev. B64, 144103(2001)[Experiment][Theory][VASP][ECI's][Site occupancy]
- D. J. Singh and I. I. Mazin, Phys. Rev. B64, 140507(R)(2001)[LAPW][Superconductivity]
- V. N. Antonov, B. N. Harmon, V. P. Antropov, A. Ya. Perlov and A. N. Yaresko, Phys. Rev. B64, 134410(2001)[LMTO-ASA][LSDA+U][MOKE][Substituted]
- R. Schiller, W. Müller and W. Nolting, Phys. Rev. B64, 134409(2001)[TB-LMTO][Kondo lattice][Temperature-dependent][Film]
- G.-M. Rignanese, F. Detraux, X. Gonze and A. Pasquarello, Phys. Rev. B64, 134301(2001)[ABINIT][Dynamical][Dielectric]
- B. Sanyal, S. K. Bose, V. Drchal and J. Kudrnovsky, Phys. Rev. B64, 134111(2001)[LMTO-CPA][Ordering][Segregation][Random alloy]
- H. Rosner, W. E. Pickett, S.-L. Drechsler, A. Handstein, G. Behr, G. Fuchs, K. Nenkov, K.-H. Müller and H. Eschrig, Phys. Rev. B64, 144516(2001)[FPLO][Weak electron-phonon coupling]
- K. D. Belashchenko, V. P. Antropov and S. N. Rashkeev, Phys. Rev. B64, 132506(2001)[LMTO][Anisotropy][Nuclear spin lattice relaxation]
- M. J. Mehl, D. A. Papaconstantopoulos and D. J. Singh, Phys. Rev. B64, 140509(R)(2001)[LAPW][Substitution][Superconducting]
- J. Haines, J. M. Leger, F. Gorelli, D. D. Klug, J. S. Tse and Z. Q. Li, Phys. Rev. B64, 134110(2001)[Experiment][Theory][VASP][X-ray diffraction][High pressure][Phase transition]
- O. Yu. Kontsevoi, Yu. N. Gornostyrev, O. N. Mryasov, A. J. Freeman, M. I. Katsnelson and A. V. Trefilov, Phys. Rev. B64, 134103(2001)[TB-LMTO-REC(ASA)][Electron localization][Dislocation][Real-space]
- J. Song, L. R. Corrales, G. Kresse and H. Jonsson, Phys. Rev. B64, 134102(2001)[VASP][Migration][Vacancy][Exciton][Electron hole]
- M. Neumayer and M. Fähnle, Phys. Rev. B64, 132102(2001)[MBPP][Wien97][Atomic defect][Stabilization][Magnetism]
- J. A. Rodriguez, T. Jirsak, G. Liu, J. Hrbek, J. Dvorak and A. Maiti, J. Am. Chem. Soc., 123, 9597(2001)[Experiment][Theory][CASTEP][Photoemission][XANES][Surface][Formation][Vacancy interaction]
- Q. Ge, S. Desai, M. Neurock and K. Kourtakis, J. Phys. Chem. B, 105, 9533(2001)[VASP][Adsorption][Surface alloy]
- M. C. Vargas, P. Giannozzi, A. Selloni and G. Scoles, J. Phys. Chem. B, 105, 9509(2001)[Coverage-dependent adsorption][Surface]
- L. Vitos, I. A. Abrikosov and B. Johansson, Phys. Rev. Lett., Vol. 87, No. 15, 15640(2001)[FCD-EMTO-CPA][Random alloy][Anisotropic lattice distortion]
- W. Orellana, A. J. R. da Silva and A. Fazzio, Phys. Rev. Lett., Vol. 87, No. 15, 15590(2001)[Diffusion][Triplet versus singlet]
- F. Finocchi and J. Goniakowski, Phys. Rev. B64, 125426(2001)[Interaction][Molecule][Vacancy][Surface]
- S. Ovesson, A. Bogicevic, G. Wahnström and B. I. Lundqvist, Phys. Rev. B64, 125423(2001)[DACAPO][Adsorbate interaction][Diffusion prefactor anomaly]
- A. Quandt, A. Y. Liu and I. Boustani, Phys. Rev. B64, 125422(2001)[VASP][Prototype][Nanotube]
- S. Narasimhan, Phys. Rev. B64, 125409(2001)[fhi96md][Reversed anisotropy][Thermal contraction][Surface]
- P. J. Feibelman, Phys. Rev. B64, 125403(2001)[VASP][Surface-diffusion][Electric field][Surface]
- N. Park, S. Han and J. Ihm, Phys. Rev. B64, 125401(2001)[Adsorption][Nanotube][Field emitter]
- H. Wu, Phys. Rev. B64, 125126(2001)[FP-LCAO][Double perovskite][LSDA+U]
- S. J. Lee, J. M. Park, T. A. Wiener, L. L. Miller and D. W. Lynch, Phys. Rev. B64, 125112(2001)[Experiment][Theory][TB-LMTO-ASA][Ellipsometry][Optical]
- E. Engel, A. Höck, R. N. Schmidt, R. M. Dreizler and N. Chetty, Phys. Rev. B64, 125111(2001)[Core-valence interaction][PS][Exact exchange]
- W. A. Hofer, J. Redinger and R. Podloucky, Phys. Rev. B64, 125108(2001)[FLAPW][Modeling STM tip][Adsorbed atom][Film]
- L. Uba, S. Uba, V. N. Antonov, A. N. Yaresko and R. Gontarz, Phys. Rev. B64, 125105(2001)[SPR-LMTO-ASA][Microscopic][Magneto-optical][Alloy]
- N. Kobayashi, M. Aono and M. Tsukada, Phys. Rev. B64, 121402(R)(2001)[Recursion-trasfer-matrix][ECD][Conduction channel][Wire][Finite bias]
- D. Raczkowski, A. Canning and L. W. Wang, Phys. Rev. B64, 121101(R)(2001)[PWPP][Thomas-Fermi charge mixing]
- Journal of Physics Condensed Matter, Vol. 13, No. 38, Special issue containing papers from the proceedings of the Hume-Rothery Award Symposium for Prof. Gyorffy, Many papers for band calculations[KKR-CPA, etc.].
- M. Talanana, M. Benakki, F. Amalou, S. Bouarab and C. Demangeat, Eur. Phys. J. B 22, 497(2001)[TB-LMTO-ASA][Magnetic reconstruction][Surface][Alloy]
- A. A. Valladares, F. Alvarez, Z. Liu, J. Sticht and J. Harris, Eur. Phys. J. B 22, 443(2001)[FastStructure][Amorphous semiconductor][Atomic structure]
- Y. C. Zhou, X. H. Wang, Z. M. Sun and S. Q. Chen, J. Mater. Chem., 11, 2335(2001)[CASTEP][Structural][Layered ternary]
- Q. Ma, K. Klier, H. Cheng, J. W. Mitchell and K. S. Hayes, J. Phys. Chem. B, 105, 9230(2001)[Wien97][Catalyst][Support][Surface]
- S. K. Desai, V. Pallassana and M. Neurock, J. Phys. Chem. B, 105, 9171(2001)[DACAPO][Deprotonation][Acid][Surface]
- S. Okada and A. Oshiyama, Phys. Rev. Lett., Vol. 87, No. 14, 146803(2001)[Magnetic ordering][Bonded sheets]
- M. Eder, K, Terakura and J. Hafner, Phys. Rev. B64, 115426(2001)[VASP][Initial stage][Surface]
- H. Okamoto, K. Takeda and K. Shiraishi, Phys. Rev. B64, 115425(2001)[LCAO-PP][Molecular][Nanotube][Ring]
- P. Monachesi, M. Palummo, R. Del Sole, R. Ahuja and O. Eriksson, Phys. Rev. B64, 115421(2001)[FP-LMTO][Reflectance anisotropy spectra][Surface]
- V. Kumar and Y. Kawazoe, Phys. Rev. B64, 115405(2001)[Hund's rule][Cluster][Prediction][High magnetic moment]
- Jun-Hyung Cho, Dong-Hwa Oh and L. Kleinman, Phys. Rev. B64, 115404(2001)[SCLS][Low coordination][Stepped surface]
- W. T. Geng and A. J. Freeman, Phys. Rev. B64, 115401(2001)[FLAPW][Multilayer][Relaxation][Surface]
- P. Perlin, et. al., Phys. Rev. B64, 115319(2001)[Experiment][Theory][FP-LMTO][Epilayer][[Pressure][Optical][Quantum]
- P. O. Nilsson, S. Mankefors, J. Guo, J. Nordgren, D. Debowska-Nilsson, W.-X. Ni and V. Hansson, Phys. Rev. B64, 115306(2001)[Experiment][Theory][FHI94MD][RHEED][Ultrathin][Surface]
- K. Stahrenberg, Th. Herrmann, K. Wilmers, N. Esser, W. Richter and M. J. G. Lee, Phys. Rev. B64, 115111(2001)[Experiment][Theory][Wien97][RAS][Optical]
- D. Singh, V. Srivastava, M. Rajagopalan, M. Husain and A. K. Bandyopadhyay, Phys. Rev. B64, 115110(2001)[TB-LMTO-ASA][High pressure][Structural stability]
- N. V. Skorodumova, R. Ahuja, S. I. Simak, I. A. Abrikosov, B. Johansson and B. I. Lundqvist, Phys. Rev. B64, 115108(2001)[FP-LMTO][Bonding][Optical]
- D. N. Jayawardane, C. J. Pickard, L. M. Brown and M. C. Payne, Phys. Rev. B64, 115107(2001)[Experiment][Theory][CASTEP][ELNES][Near-edge]
- C. A. Pignedoli, R. Di Felice and C. M. Bertoni, Phys. Rev. B64, 113301(2001)[Dissociative chemisorption][Molecule][Surface]
- D. Wolverson, D. M. Bird, C. Bradford, K. A. Prior and B. C. Cavenett, Phys. Rev. B64, 113203(2001)[Experiment][Theory][CASTEP][Lattice dynamics][Elastic]
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- N. Kobayashi, OYOBUTURI, Vol. 70, No. 10, 1178(2001)[Atom manipulation][STM](in Japanese)
- H. Tamura, H. Zhou, S. Takami, M. Kubo, A. Miyamoto, M. N.-Gamo and T. Ando, J. Chem. Phys., Vol. 115, No. 11, 5284(2001)[CASTEP][Growth][CVD][Surface]
- C. J. Zhang, R. J. Baxter, P. Hu, A. Alavi and M.-H. Lee, J. Chem. Phys., Vol. 115, No. 11, 5272(2001)[Alloy surface][Reaction]
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- O. Sipr and A. Simunek, J. Phys.: Condens. Matter 13, 8519(2001)[AEFP-PWPP][RS-MS][XASCF][Polarized Cu K x-ray absorption][Near-edge]
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- R. Ahuja, S. Rekhi, S. K. Saxena and B. Johansson, Journal of Physics and Chemistry of Solids 62, 2035(2001)[FP-LMTO][High pressure][Phase transition][Geophysical]
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- J. P. Crocombette, F. Jollet, L. T. Nga and T. Petit, Phys. Rev. B64, 104107(2001)[ABINIT][Point defect]
- T. Ikeda, Phys. Rev. B64, 104103(2001)[CPMD][Pressure-induced phase transition][Low temperature]
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- D. Spisak and J. Hafner, Phys. Rev. B64, 094418(2001)[VASP-PAW][Adsorbate-induced demagnetization][Restructuring][Ultrathin magnetic film][Surface]
- M. Battocletti and H. Ebert, Phys. Rev. B64, 094417(2001)[SPR-KKR-CPA][Decomposition][Relativistic][Hyperfine interaction][Ferromagnetic alloy]
- F. Erler, P. Zahn and I. Mertig, Phys. Rev. B64, 094408(2001)[s-KKR][Finit-size effect][GMR]
- P. Krüger, Phys. Rev. B64, 094404(2001)[TB-LMTO-ASA47][Magnetic][Surface]
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- H. Wu, Phys. Rev. B64, 092413(2001)[FP-LMTO][Spin state][Phase competition]
- X. Qian and W. Hübner, Phys. Rev. B64, 092402(2001)[FLAPW][Magnetocrytalline][Anisotropy][Surface]
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- J. Lazewski and K. Parlinski, Journal of Alloys and Compounds 328, 162(2001)[VASP][Dynamical][Phonon]
- J. Konior, J. Goniakowski and S. Kaprzyk, Journal of the Alloys and Compounds 328, 139(2001)[LAPW]
- K. Parlinski, Journal of Alloys and Compounds 328, 97(2001)[VASP][Lattice dynamics][Phonon]
- F. Filippone and M. Parrinello, Chemical Physics Letters 345, 179(2001)[CPMD][Vibrational][Linear response]
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- Yuan-Xu Wang, Wei-Lie Zhong, Chun-Lei Wang and Pei-Lin Zhang, Solid State Communications 119, 665(2001)[Wien95][Optical][Ferroelectric][Paraelectric]
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- C. Martinsky, C. Minot and J. M. Ricart, Surface Science 490, 237(2001)[VASP][Binding]
- J. Oviedo and M. J. Gillan, Surface Science 490, 221(2001)[VASP][Interaction]
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- L. Kronik, I. Vasiliev, M. Jain anf J. R. Chelikowsky, J. Chem. Phys., Vol. 115, No. 9, 4322(2001)[Real space][Polarizability][Cluster]
- P. Liu and J. K. Norskov, Phys. Chem. Chem. Phys., 3, 3814(2001)[Ligand][Ensemble effect][Adsorption][Alloy surface]
- S. Raugei and M. L. Klein, J. Phys. Chem. B, 105, 8212(2001)[CPMD][Cation][Super acid]
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- K. Reuter and M. Scheffler, Surface Science 490, 20(2001)[Wien97][CLS][Morphology][Roughness][XPS]
- G.-M. Rignanese and A. Pasquarello, Surface Science 490, L614(2001)[CLS][Saturated][XPS]
- T. Morishita, Phys. Rev. Lett., Vol. 87, No. 10, 105701(2001)[Liquid-liquid phase transition][Constant pressure]
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- D. Hall, et. al., Phys. Rev. B64, 064506(2001)[LMTO][dHvA]
- T. Saha-Dasgupta and D. D. Sarma, Phys. Rev. B64, 064408(2001)[LMTO-ASA][Disorder][Magnetic]
- J. Izquierdo, R. Robles, A. Vega, M. Talanana and C. Demangeat, Phys. Rev. B64, 060404(R)(2001)[TB-LMTO][Dead magnetic][Overlayer][Surface]
- L. Giordano, J. Goniakowski and G. Pacchioni, Phys. Rev. B64, 075417(2001)[Wien97][Adsorption][Surface][Vacancy]
- M. A. Mäki-Jaskari and T. T. Rantala, Phys. Rev. B64, 075407(2001)[CASTEP][Optical][Surface]
- T. Yildirim, O. Gülseren and S. Ciraci, Phys. Rev. B64, 075404(2001)[Exohydrogenated][Single-wall][Nanotube]
- M. T. Romero, J. A. Rodriguez and N. Takeuchi, Phys. Rev. B64, 075317(2001)[Adsorption][Surface]
- D. B. Migas, L. Miglio, W. Henrion, M. Rebien, F. Marabelli, B. A. Cook, V. L. Shaposhnikov and V. E. Borisenko, Phys. Rev. B64, 075208(2001)[Experiment][Theory][Wien97][Optical][Isostructural]
- G. Chelkowska, J. A. Morkowski, A. Szajek and R. Troc, Phys. Rev. B64, 075119(2001)[Experiment][Theory][TB-LMTO-ASA47][XPS][Kondo-dense compound]
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- D. Foerster, R. Hayn, T. Pruschke, M. Zölfl and H. Rosner, Phys. Rev. B64, 075104(2001)[FPLO][Metal-insulator transition][Orbital degeneracy][Spin disproportionation]
- J. Yang, H. J. Liu and C. T. Chan, Phys. Rev. B64, 085420(2001)[Insertion][Small-radius][Nanotube][Single-atom chain]
- R. J. Baierle, S. B. Fagan, R. Mota, A. J. R. da Silva and A. Fazzio, Phys. Rev. B64, 085413(2001)[Structural][Doped][Nanotube]
- J.-S. Filhol, D. Simon and P. Sautet, Phys. Rev. B64, 085412(2001)[VASP][Surface phase stability][Deposit]
- E. Penev, P. Kratzer and M. Scheffler, Phys. Rev. B64, 085401(2001)[Strain][Surface diffusion][Heteroepitaxy]
- F. Bernardini and V. Fiorentini, Phys. Rev. B64, 085207(2001)[VASP][Nonlinear macroscopic polarization][Alloy]
- A. Continenza, S. Picozzi, W. T. Geng and A. J. Freeman, Phys. Rev. B64, 085204(2001)[FLAPW][Coordination][Chemical effect][Magnetic]
- D. Djajaputra and B. R. Cooper, Phys. Rev. B64, 085121(2001)[FP-LMTO][Impurity][Relaxation effect]
- Eun-Cheol Lee, Y.-S. Kim, Y.-G. Jin and K. J. Chang, Phys. Rev. B64, 085120(2001)[Real space][Compensation mechanism][Acceptor]
- P. E. A. Turch, A. Gonis, V. Drchal and J. Kudrnovsky, Phys. Rev. B64, 085112(2001)[TB-LMTO-ASA-CPA][Stability][Local order][Substitutional alloy]
- P. Khalifah and R. J. Cava, Phys. Rev. B64, 085111(2001)[TB-LMTO-ASA47][Metal-metal bonding][Band gap formation]
- G. Theurich and N. A. Hill, Phys. Rev. B64, 073106(2001)[Self-consistent treatment][Spin-orbit coupling][Relativistic][Fully separable PS]
- K. Hirose and T. Ono, Phys. Rev. B64, 085105(2001)[Direct minimization][Proper occupation number]
- J.-S. Kang, J.-G. Park, K. A. McEwen, C. G. Olson, S. K. Kwon and B. I. Min, Phys. Rev. B64, 085101(2001)[Experiment][Theory][LMTO][LSDA+U][Photoemission][Temperature-dependent]
- S. E. Kulkova, D. V. Valujsky, J. S. Kim, G. Lee and Y. M. Koo, Solid State Communications 119, 619(2001)[Wien97][KKR-CPA][Binary][Ternary][Shape-memory alloy]
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- E. G. Maksimov and D. Yu. Savrasov, Solid State Communications 119, 569(2001)[FP-LMTO][Lattice stability][Superconductivity][High pressure]
- D. Spisak, Surface Science 489, 151(2001)[VASP][Energetics][Vicinal surface]
- A. Logadottir and J. K. Norskov, Surface Science 489, 135(2001)[Strain][Dissociation]
- K. Honkala, P. Pirilä and K. Laasonen, Surface Science 489, 72(2001)[FINGER][Adsorption][Co-adsorption]
- C. Ghidoni, R. Magri and S. Ossicini, Surface Science 489, 59(2001)[LMTO][Optical][Superlattice]
- K. Larsson and J.-O. Carlsson, phys. stat. sol. (a) 186, 319(2001)[CASTEP][Incorporation][Growth step][Surface]
- M. Plazanet, N. Fukushima, M. R. Johnson, A. J. Horsewill and H. P. Trommsdorff, J. Chem. Phys., Vol. 115, No. 7, 3241(2001)[Experiment][Theory][VASP][Inelastic neutron scattering][Vibrational][Crystalline]
- R. Asokamani and R. Rita, phys. stat. sol. (b) 226, No. 2, 375(2001)[TB-LMTO-ASA][Ternary]
- B. Song, Pei-Lin Cao, W. Zhao and Bao-Xing Li, phys. stat. sol. (b) 226, No. 2, 305(2001)[FP-LMTO][Cluster]
- H.-S. Sim, H.-W. Lee and K. J. Chang, Phys. Rev. Lett., Vol. 87, No. 9, 096803(2001)[Real space][Even-odd][Conductance][Wire]
- P. K. Schmidt, K. Christmann, G. Kresse, J. Hafner, M. Lischka and A. Gross, Phys. Rev. Lett., Vol. 87, No. 9, 096103(2001)[Experiment][Theory][VASP][TPD][HREELS][Coexistance][Chemisorption][Surface]
- A. Mikkelsen, M. Borg, J. H. Petersen, J. N. Andersen and D. L. Adams, Phys. Rev. Lett., Vol. 87, No. 9, 096102(2001)[Experiment][Theory][LEED][Multilayer][Surface alloy]
- F. Mauri, N. Vast and C. J. Pickard, Phys. Rev. Lett., Vol. 87, No. 8, 085506(2001)[GIPAW][Icosahedral][NMR spectra]
- A. Y. Liu, I. I. Mazin and J. Kortus, Phys. Rev. Lett., Vol. 87, No. 087005(2001)[Beyond Eliashberg superconductivity][Anhamonicity][Two-phonon scattering][Multiple gaps][Linear-response]
- P. P. Singh, Phys. Rev. Lett., Vol. 87, No. 8, 087004(2001)[ABINIT][FP-LMTO][p-electron][Hole][Superconducting]
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- S. E. Kulkova, D. V. Valujsky, J. S. Kim, G. Lee and Y. M. Koo, Physica B 304, 186(2001)[Wien97][Optical][Thin film]
- Byung-Sub Kang, Suhk-Kun Oh, Jean-Soo Chung and Ki-Soo Sohn, Physica B 304, 67(2001)[FP-LMTO][Structural][Magnetic][Thin film]
- Y. F. Zhang, J. Q. Li and L. X. Zhou, Surface Science 488, 256(2001)[DODPW][CRYSTAL98][Geometry][Adsorbed]
- B. G. Willis and K. F. Jensen, Surface Science 488, 303(2001)[PWPP][Gaussian94][Disproportionation]
- D. C. Sorescu and D. L. Thompson, J. Phys. Chem. A, 105, 7413(2001)[CASTEP][Pressure][Crystalline]
- G. Liu, J. A. Rodriguez, J. Hrbek, J. Dvorak and C. H. F. Peden, J. Phys. Chem. B, 105, 7762(2001)[Experiment][Theory][CASTEP][DMol3][Photoemission][XANES][Surface][Adsorption]
- Xi Lin, N. J. Ramer, A. M. Rappe, K. C. Hass, W. F. Schneider and B. L. Trout, J. Phys. Chem. B, 105, 7739(2001)[CPMD][Particle size][Adsorption][Surface]
- J. Olander and K. Larsson, J. Phys. Chem. B, 105, 7619(2001)[CASTEP][Adsorbed][Reconstruction][Surface]
- N. Manini, A. Dal Corso, M. Fabrizio and E. Tosatti, Philosophical Magazine B, Vol. 81, No. 8, 793(2001)[Electron-vibration coupling][Positively charged]
- Seung-Hoon Jhi, S. G. Louie, M. L. Cohen and J. W. Morris, Jr., Phys. Rev. Lett., Vol. 87, No. 7, 075503(2001)[Mecahnical instability][Ideal shear strength]
- M. C. Righi, S. Scandolo, S. Serra, S. Iarlori, E. Tosatti and G. Santoro, Phys. Rev. Lett., Vol. 87, No. 7, 076802(2001)[Surface state][NEA]
- X. Rozanska, R. A. van Santen, F. Hutschka and J. Hafner, J. Am. Chem. Soc., 123, 7655(2001)[VASP][Intramolecular isomerization reaction][Catalyzed]
- M. Zhang, J. Shen and J. He, J. Mater. Res., Vol. 16, No. 8, 2293(2001)[CASTEP][Elastic][Polycrystalline]
- B. Winkler, M. Hytha, U. Hantsch and V. Milman, Chemical Physics Letters 343, 622(2001)
- F. C. Lightstone, E. Schwegler, R. Q. Hood, F. Gygi and G. Galli, Chemical Physics Letters 343, 549(2001)[Ion]
- J. B. Liu, Z. F. Li, J. X. Zhang, B. X. Liu, G. Kresse and J. Hafner, Phys. Rev. B64, 054102(2001)[Experiment][Theory][VASP][Irradiation][Interface][Formation][Nonequiribrium phase]
- K. Seino and A. Ishii, HYOMEN KAGAKU, Vol. 22, No. 8, 510(2001)[STM][Adsorption][Surface](in Japanese)
- E. Apinaniz, J. S. Garitaonandia and F. Plazaola, Journal of Non-Crystalline Solids 287, 302(2001)[TB-LMTO-ASA][Disorder][Alloy][Magnetic]
- L. C. Ciacchi, W. Pompe and A. De Vita, J. Am. Chem. Soc. 123, 7371(2001)[LAUTREC][Cluster][Solution]
- A. P. Seitsonen, Y. Zhu, K. Bedürftig and H. Over, J. Am. Chem. Soc. 123, 7347(2001)[Experiment][Theory][PWPP][LEED][Bonding][Atomic geometry][Ordered][Overlayer][Surface]
- E. Gaudin, F. Boucher and M. Evain, Journal of Solid State Chemistry 160, 212(2001)[Wien97][Low coordination][Environment]
- C. Felser, Journal of Solid State Chemistry 160, 93(2001)[LMTO-ASA][Metal-Metal distance][Electronc counts][Superconducting]
- Surface Science, ECOSS-19 Proceedings of the 19th European Conference on Surface Science, Vol. 482 - 485(2001), Many papers for band calculations.
- K. Honkala and K. Laasonen, J. Chem. Phys., Vol. 115, No. 5, 2297(2001)[FINGER][Precursor state][Surface]
- M. Boero, K. Terakura, T. Ikeshoji, C. C. Liew and M. Parrinello, J. Chem. Phys., Vol. 115, No. 5, 2219(2001)[CPMD][Supercritical]
- M. Moseler, H. Häkkinen and U. Landman, Phys. Rev. Lett., Vol. 87, No. 5, 053401(2001)[BO-LSD-MD][TDLDA][Photoabsorption][Cluster][Thermal line-broadening]
- A. I. Lichtenstein, M. I. Katsnelson and G. Kotliar, Phys. Rev. Lett., Vol. 87, No. 6, 067205(2001)[LDA+DMFT][Finite temperature][Magnetism]
- P. Mahadevan, K. Terakura and D. D. Sarma, Phys. Rev. Lett., Vol. 87, No. 6, 066404(2001)[Spin][Orbital ordering]
- S. V. Dudiy and B. I. Lundqvist, Phys. Rev. B64, 045403(2001)[DACAPO][Interface][Adhesion]
- A. Ohtake, J. Nakamura, T. Komura, T. Hanada, T. Yao, H. Kuramochi and M. Ozeki, Phys. Rev. B64, 045318(2001)[Experiment][Theory][Surface][RHEED][STM]
- G. Profeta, A. Continenza and A. J. Freeman, Phys. Rev. B64, 045303(2001)[FLAPW][Energetics][Bonding][Interface]
- K. Okazaki, K. Tanaka, J. Matsuno, A. Fujimori, L. F. Mattheiss, S. Iida, E. Kerimova and N. Mamedov, Phys. Rev. B64,045210(2001)[Experiment][Theory][LAPW][ARPES][Linear chain]
- A. Zoroddu, F. Bernardini, P. Ruggerone and V. Fiorentini, Phys. Rev. B64, 045208(2001)[VASP][Energetics][Formation enthalpy][Elastic][Polarization][Piezoelectric]
- A. Kitano, K. Moriguchi, M. Yonemura, S. Munetoh, A. Shintani, H. Fukuoka, S. Yamanaka, E. Nishibori, M. Takata and M. Sakata, Phys. Rev. B64,045206(2001)[CASTEP][[Thermodynamic stability][Doped][Synthesized][High pressure]
- D. Alfe, G. D. Price and M. J. Gillan, Phys. Rev. B64,045123(2001)[PAW-VASP][Thermodynamics][Earth's core][High pressure]
- I. Matsumoto, J. Kwiatkowska, F. Maniawski, M. Itou, H. Kawata, N. Shiotani, S. Kaprzyk, P. E. Mijnarends, B. Barbiellini and A. Bansil, Phys. Rev. B64, 045121(2001)[KKR-CPA][2D folding][Fermi surface][Momentum density][Compton scattering][Disordered alloy]
- M. Meyer, G. Onida, M. Palummo and L. Reining, Phys. Rev. B64,045119(2001)[Equilibrium]
- G. A. de Wijs and A. Selloni, Phys. Rev. B64, 041402(R)(2001)[VASP][Patterning][Surface][Chemical potential]
- H. Meyer, P. Entel and J. Hafner, Surface Science 488, 177(2001)[VASP][Physisorption]
- I. N. Yakovkin, Surface Science 488, 7(2001)[LAPW][Nonmetal-to-metal transition][Film]
- U. Schwarz, S. Bräuninger, U. Burkhardt, K. Syassen and M. Hanfland, Z. Kristallogr. 216, 331(2001)[Experiment][Theory][TB-LMTO-ASA46][High pressure][Phase transition]
- Y. A. Mantz, F. M. Geiger, L. T. Molina, M. J. Molina and B. L. Trout, J. Phys. Chem. A, 105, 7037(2001)[CPMD][Adsorption][Surface]
- W. F. Schnider, J. Li and K. C. Hass, J. Phys. Chem. B, 105, 6972(2001)[Experiment][Theory][CPMD][IR][Adsorption]
- G. Skorek, J. Deniszczyk, J. Szade and B. Tyszka, J. Phys.: Condens. Matter 13, 6397(2001)[Experiment][Theory][TB-LMTO-ASA][AES][XPS][Ferromagnetic]
- S. K. Estreicher, K. Wells, P. A. Fedders and P. Ordejon, J. Phys.: Condens. Matter 13, 6271(2001)[SIESTA][Dynamics][Interstitial][Crystalline]
- A. Eichler and J. Hafner, Chemical Physics Letters 343, 383(2001)[VASP][Reduction][Reaction rate][Surface]
- H. Katayama-Yoshida, K. Sato and T. Yamamoto, OYOBUTURI, Vol. 70, No. 8, 969(2001)[Codoping][Material design][Functional][Semiconductor][Wide gap][Spintronics](in Japanese)
- T. Uesugi, M. Kohyama, M. Kohzu and K. Higashi, Materials Transactions, Vol. 42, No. 7, 1167(2001)[Elastic][Alloy]
- M. Beutl, J. Lesnik, K. D. Rendulic, R. Hirschl, A. Eichler, G. Kresse and J. Hafner, Chemical Physics Letters 342, 473(2001)[VASP][Precursor][Adsorption][Subsurface]
- H. Over, A. P. Seitsonen, E. Lundgren, M. Wiklund and J. N. Andersen, Chemical Physics Letters 342, 467(2001)[Spectroscopic][Catalytically activ surface]
- Y. Wang, W. Wang, K. Fan and J. Deng, Surface Science 487, 77(2001)[VASP]
- E. A. A. Jarvis, A. Christensen and E. A. Carter, Surface Science 487, 55(2001)[VASP][Weak bonding][Coating]
- L. V. Pourovskii, A. V. Ruban, I. A. Abrikosov, Y. Kh. Vekilov and B. Johansson, Phys. Rev. B64, 035421(2001)[KKR-(CPA)-ASA+M][Bulk ordering][Surface segregation]
- Fu-He Wang, P. Krüger and J. Pollmann, Phys. Rev. B64, 035305(2001)[Surface]
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- P. J. Feibelman, Surface Science 478, L349(2001)[VASP][Accelerated mound decay][Kink][Vicinal]
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- V. S. Oudovenko and S. Savrasov, Phys. Rev. B63, 132401(2001)[LMTO][Linear-response][Dyamical spin susceptibility][Doped]
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- K. Leung, Phys. Rev. B63, 134415(2001)[VASP][Substituent]
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- R. H. Miwa and G. P. Srivastava, Phys. Rev. B63, 125341(2001)[Reconstruction][Surface]
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- R. Miotto, G. P. Srivastava and A. C. Ferraz, Phys. Rev. B63, 125321(2001)[Dissociative][Adsorption][Surface]
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- T. Oguchi, Phys. Rev. B63, 125115(2001)[FLAPW][Stability]
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- D. A. Papaconstantopoulos, M. Lach-hab and M. J. Mehl, Physica B 296, 129(2001)[TB Hamiltonian][Realistic]
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- Y. J. lee, J. von Boehm, M. Pesola and R. M. Nieminen, Phys. Rev. Lett., Vol. 86, No. 14, 3060(2001)[Finger][Aggregation kinetics][Thermal double donnors]
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- X. Yin and K. Hermann, Phys. Rev. B63, 115417(2001)[FLAPW][Magnetic][Ultrathin][Film][Surface]
- F. Favot, A. Dal Corso and A. Baldereschi, Phys. Rev. B63, 115416(2001)[Adsorption][Surface magnetism][Low coverage]
- I. N. Yakovkin, J. Zhang and P. A. Dowben, Phys. Rev. B63, 115408(2001)[Experiment][Theory][FLAPW][LEED][ARPES][Interplay][Plasmon][Surface]
- T. Yamasaki, C. Kaneta, T. Uchiyama, T. Uda and K. Terakura, Phys. Rev. B63, 115314(2001)[Geometric][Interface]
- N. Ohba, K. Miwa, N. Nagasako and A. Fukumoto, Phys. Rev. B63, 115207(2001)[Dielectric][Dynamical][DFPT][Polytype]
- P. P. Rushton, S. J. Clark and D. J. Tozer, Phys. Rev. B63, 115206(2001)[CASTEP][Semiconductor][Semiempirical EX functional]
- F. Detraux and X. Gonze, Phys. Rev. B63, 115118(2001)[ABINIT][Photoelasticity]
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- M. Weissmann and A. M. Llois, Phys. Rev. B63, 113402(2001)[Wien97][Adsorbed][Dimer][Signature]
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- R. Hafner, D. Spisak, R. Lorenz and J. Hafner, J. Phys.: Condens. Matter 13, L239(2001)[VASP-PAW][SDW][Ground state]
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- Y. Miyamoto, Solid State Communications 117, 727(2001)[Anti-bonding][Emission][Desorption][Surface][Time dependent]
- K. Hirai, Journal of the Physical Society of Japan, Vol. 70. No. 3, 841(2001)[KKR][SDW][Interlayer][Magnetic][Coupling][Superlattice]
- E. Tsuchida and K. Terakura, Journal of the Physical Society of Japan, Vol. 70, No. 3, 924(2001)[FEMTECK][CMD][Large timestep]
- Wai-Leung Yim and Zhi-feng Liu, J. Am. Chem. Soc. 123, 2243(2001)[VASP][A priori elucidation][Unimolecular decomposition]
- M. Chen, C. M. Friend and E. Kaxiras, J. Am. Chem. Soc. 123, 2224(2001)[ACRES][Real space][Surface][Point defect][Adsorption]
- C. Rovira and J. J. Novoa, J. Phys. Chem. B, 105, 1710(2001)[CPMD][Low-energy][Polymorphic form][Acid][Atom-atom force field]
- D. Sebastiani and M. Parrinello, J. Phys. Chem. A, 105, 1951(2001)[CPMD][New ab-initio approach][NMR][Chemical shift]
- M. Moseler, H. Häkkinen, R. N. Barnett and U. Landman, Phys. Rev. Lett., Vol. 86, No. 12, 2545(2001)[Magnetism][Neutral][Anionic][Cluster]
- M. Otani and N. Suzuki, Phys. Rev. B63, 104516(2001)[FPLMTO][Superconducting][High pressure]
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- J. Schwitalla, B. L. Györffy and L. Szunyogh, Phys. Rev. B63, 104423(2001)[SPR-SKKR][Bloch wall][Ferromagnet]
- D. Garcia, R. Casero, M. Vazquez and A. Hernando, Phys. Rev. B63, 104421(2001)[Wien97][Magnetcrystalline anisotropy][Ordered alloy][Magnetization]
- A. M. N. Niklasson, J. M. Wills and L. Nordström, Phys. Rev. B63, 104417(2001)[LMTO][SDW][Film]
- P. Zahn and I. Mertig, Phys. Rev. B63, 104412(2001)[KKR][Interface alloy][Multilayer][Interlayer exchange coupling][Giant magnetoresistance]
- K. Miura and K. Terakura, Phys. Rev. B63, 104402(2001)[LDA+U][Magnetic][Superexchange]
- G.-M. Rignanese, X. Gonze and A. Pasquarello, Phys. Rev. B63, 104305(2001)[ABINIT][Dynamical][Dielectric]
- B. Magyari-Köpe, L. Vitos and J. Kollar, Phys. Rev. B63, 104111(2001)[SCA-EMTO][FCD][Thermal]
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- O. Grotheer, C. Ederer and M. Fähnle, Phys. Rev. B63, 100401(2001)[TB-LMTO-ASA][Adiabatic spin wave][Complex]
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- J. Optiz, P. Zahn, J. Binder and I. Mertig, Phys. Rev. B63, 094418(2001)[Screened KKR][Interlayer exchange coupling][Multilayer][Impurity][Interface]
- P. Weinberger, L. Szunyogh, C. Blaas, C. Sommers and P. Entel, Phys. Rev. B63, 094417(2001)[KKR-CPA][Magnetic][Free surface][Spin-valve]
- F. Shimojo, K. Hoshino and Y. Zempo, Phys. Rev. B63, 094206(2001)[Stability][Chain][Liquid]
- F. Jona and P. M. Marcus, Phys. Rev. B63, 094113(2001)[Wien97]
- C. Woodward, M. Asta, G. Kresse and J. Hafner, Phys. Rev. B63, 094103(2001)[VASP][Constitutional][Thermal][Point defect]
- R. Ahuja, O. Eriksson and B. Johansson, Phys. Rev. B63, 092102(2001)[FP-LMTO][High pressure][Phase]
- M. Fornari and D. J. Singh, Phys. Rev. B63, 092101(2001)[Coexistence][Rotational][Ferroelectric][Lattice distortion]
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- M. Li, J. Phys.: Condens. Matter 13, 1907(2001)[LAPW][Interatomic][Phonon]
- S. Pick and H. Dreysse, Surface Science 474, 64(2001)[TB-LMTO-ASA][Adsorption][Magnetism]
- T. Uchiyama, T. Uda and K. Terakura, Surface Science 474, 21(2001)[Desorption][Molecule]
- W. A. Hofer, A. J. Fisher and R. A. Wolkow, Surface Science 475, 83(2001)[VASP][Adsorption][STM image]
- S. Clarke, G. Bihlmayer and S. Blügel, Phys. Rev. B63, 085416(2001)[FLAPW][Chemical effect][Adsorption][Surface]
- Chu-Chun Fu, M. Weissmann, M. Machado and P. Ordejon, Phys. Rev. B63, 085411(2001)[SIESTA][Multisubstituted][Neutral][Charged]
- A. Kiejna and B. I. Lundqvist, Phys. Rev. B63, 085405(2001)[DACAPO][Surface][Subsurface]
- W. A. Hofer, A. J. Fisher, G. P. Lopinski and R. A. Wolkow, Phys. Rev. B63, 085314(2001)[FLAPW][Adsorption][STM image]
- B. Arnaud and M. Alouani, Phys. Rev. B63, 085208(2001)[PAW][QP][GW][Local-field][Excitonic][Optical]
- F. Grosse and J. Neugebauer, Phys. Rev. B63, 085207(2001)[Valence force field]
- L. K. Teles, J. Furthmüller, L. M. R. Scolfaro, J. R. Leite and F. Bechstedt, Phys. Rev. B63, 085204(2001)[VASP][Composition fluctuation][Strain][Gap bowing]
- S. J. Youn and A. J. Freeman, Phys. Rev. B63, 085112(2001)[FLAPW][Thermoelectric]
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- M. Fuentes-Cabrera and O. F. Sankey, J. Phys.: Condens. Matter 13, 1669(2001)[VASP][GDFT][Ordered-vacancy]
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- S. Raugei, G. Cardini and V. Schettino, J. Chem. Phys., Vol. 114, No. 9, 4089(2001)[CPMD][Microsolvation][Chemical reactivity]
- Th. Demuth, L. Benco, J. Hafner, H. Toulhoat and F. Hutschka, J. Chem. Phys., Vol. 114, No. 8, 3703(2001)[VASP][Adsorption]
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- G.-M. Rignanese, X. Blase and S. G. Louie, Phys. Rev. Lett., Vol. 86, No. 10, 2110(2001)[GW][Quasiparticle][Tunneling current][Adsorbed][Surface]
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- C. Kilic, S. Ciraci, O. Gülseren and T. Yildirim, Phys. Rev. B62, R16345(2000)[CASTEP][Variable][Reversible][Quantum structure][Nanotube]
- T. Kawai, Y. Miyamoto, O. Sugino and Y. Koga, Phys. Rev. B62, R16349(2000)[Ribbon][Stability]
- A. Bongiorno and A. Pasquarello, Phys. Rev. B62, R16326(2000)[Validity][Bond-energy picture][Energetic][Interface]
- F. Bernardini, M. Peressi and V. Fiorentini, Phys. Rev. B62, R16302(2000)[VASP][Band offset][Stability][Heterojunction]
- O. K. Andersen and T. Saha-Dasgupta, Phys. Rev. B62, R16219(2000)[Muffin-tin orbital][Arbitrary order][NMTO]
- H. Kleinke, Inorg. Chem., 40, 95(2001)[Extended Hückel][TB-LMTO][3D][Network]
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- T. H. Rod and J. K. Norskov, J. Am. Chem. Soc., 122, 12751(2000)[Modeling][Cofactor]
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[2008-][2007][2006][2005][2004][2003][2002][2000][1999][1997-1998][To Guide][Top]