Simple List of New Papers of Band Calculations(2002) [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][2001][2000][1999][1997-1998]
- Y. Zhao, T. Shishidou and A. J. Freeman, Phys. Rev. Lett., Vol. 90, No. 4, 047204(2003)[FLAPW][RKKY-like ferromagnetism]
- K. Reuter and M. Scheffler, Phys. Rev. Lett., Vol. 90, No. 4, 046103(2003)[Wien97][Thermodynamics]Catalysis][Surface phase diagram]
- Q. Sun, Q. Wang, Y. Kawazoe and P. Jena, Phys. Rev. B66, 245425(2002)[PAW][Design][Heterostructure peapod][Cluster]
- J. Opitz, P. Zahn and I. Mertig, Phys. Rev. B66, 245417(2002)[sKKR-ASA][Metallic][Nanowire][Nanotube]
- J. Serrano, et. al., Phys. Rev. B66, 245202(2002)[Experiment][Theory][ABINIT][Pressure][Temperature][Raman phonon][Isotoic]
- A. Stirling and A. Pasquarello, Phys. Rev. B66, 245201(2002)[PWPP][DMol][Gaussian98][Paramagnetic][Dangling-bond defect][Amorphous]
- A. Yamasaki and T. Fujiwara, Phys. Rev. B66, 245108(2002)[LMTO][GW][COHSEX]
- S. Han and J. Ihm, Phys. Rev. B66, 241402(R)(2002)[Field emission][Nanotube]
- M.-H. Tsai, Y.-H. Tang, I.-S. Hwang and T. T. Tsong, Phys. Rev. B66, 241304(R)(2002)[Nondissociative adsorption][Surface]
- P. P. Singh, Solid State Communications 125, 323(2003)[ABINIT][Electron-phonon interaction]
- N. H. de Leeuw and T. G. Cooper, J. Mater. Chem., 13, 93(2003)[VASP][Surface][Reactivity]
- O. M. Hu, D. S. Xu, R. Yang, D. Li and W. T. Wu, Philosophical Magagine, Vol. 83, No. 2, 217(2003)[LMTO-ASA][Ordering][Binary][Solid solution]
- S. L. Frederiksen and K. W. Jacobsen, Philosophical Magazine, Vol. 83, No. 3, 365(2003)[DACAPO][Screw dislocation]
- P. Minary, G. J. Martyna and M. E. Tuckerman, J. Chem. Phys., Vol. 118, No. 6, 2527(2003)[Isokinetic CPMD][Isokinetic ensemble][Algorithm]
- M. T. Romero and N. Takeuchi, Surface Science 524, 157(2003)[Molecule]
- S. D. Kenny, J. B. Pethica and R. G. Edgell, Surface Science 524, 141(2003)[CASTEP][Low coverage]
- M. Menetrey, A. Markovits and C. Minot, Surface Science 524, 49(2003)[VASP][Reactivity][Adsorption][Defective]
- A. Balzarotti, et. al., Surface Science 524, L71(2003)[Energy loss spectra]
- J. Raty, G. Galli, C. Bostedt, T. W. van Buuren and L. J. Terminello, Phys. Rev. Lett., Vol. 90, No. 3, 037401(2003)[JEEP][ABINIT][TDLDA][QMC][Quantum confinement][Surface reconstruction][Nano]
- M. Lazzeri and F. Mauri, Phys. Rev. Lett., Vol. 90, No. 3, 036401(2003)[PWSCF][RI][Vibrational Raman][Small ring][Crystalline]
- F. D. Novaes, A. J. R. da Silva, E. Z. da Silva and A. Fazzio, Phys. Rev. Lett., Vol. 90, No. 3, 036101(2003)[SIESTA][Impurity][Nanowire][Large distance]
- S. K. Estreicher, D. West, J. Goss, S. Knack and J. Weber, Phys. Rev. Lett., Vol. 90, No. 3, 035504(2003)[SIESTA][Pseudolocal vibrational mode][Pair]
- C. Rogero, et. al., Phys. Rev. B66, 235421(2002)[Experiment][Theory][VASP][LEED][2D][Epitaxially grown][Surface]
- P. van Beurden, H. G. J. Verhoeven, G. J. Kramer and B. J. Thijsse, Phys. Rev. B66, 235409(2002)[VASP][MEAM(CAMELION)][Atomistic potential][Adsorbate/surface]
- J. Cho and L. Kleinman, Phys. Rev. B66, 235405(2002)[Lattice distortion][1D dangling-bond wire]
- E. E. Krasovskii, W. Schattke, V. N. Strocov and R. Claessen, Phys. Rev. B66, 235403(2002)[Experiment][Theory][ELAPW kp][VLEED][Unoccupied band]
- K. Seino, W. G. Schmidt, J. Furthmüller and F. Bechstedt, Phys. Rev. B66, 235323(2002)[VASP][Chemisorption][Surface]
- R. H. Miwa and G. P. Srivastava, Phys. Rev. B66, 235317(2002)[Self-organized][Surface]
- O. Andersen, et. al., Phys. Rev. B66, 235205(2002)[Experiment][Theory][DLTS][Electrical activity]
- M. Veithen, X. Gonze and Ph. Ghosez, Phys. Rev. B66, 235113(2002)[ABINIT][Electron localization][Band-by-band decomposition]
- N. Richard, S. Bernard, F. Jollet and M. Torrent, Phys. Rev. B66, 235112(2002)[ABINIT]
- S. Q. Wang and H. Q. Ye, Phys. Rev. B66, 235111(2002)[ABINIT][Mechanical][Crystalline]
- S. Sahrakorpi, M. Lindroos and A. Bansil, Phys. Rev. B66, 235107(2002)[KKR][High-resolution ARPES][Matrix element effect][Spin-resolved]
- W. Y. Ching, Y. Xu and L. Ouyang, Phys. Rev. B66, 235106(2002)[OLCAO][Dielectric][Insulating]
- A. Grechnev, et. al., Phys. Rev. B66, 235104(2002)[FP-LMTO][VASP-PAW][Structural phase transition]
- J. J. Paggel, et. al., Phys. Rev. B66, 233403(2002)[Experiment][Theory][VASP][Atomic-layer-resolved quantum oscillation][Work function][Surface]
- S. S. Lee, et. al., Phys. Rev. B66, 233312(2002)[Experiment][Theory][FHI96MD][LEED][ARPES][Overlayer][Surface]
- Ji Y. Lee and M. Kang, Phys. Rev. B66, 233301(2002)[Atomic structure][Adsorbed][Surface]
- E. Lee and K. J. Chang, Phys. Rev. B66, 233205(2002)[Real-space][Electrically inactive][Complex]
- C. M. Carbonaro, V. Fiorentini and F. Bernardini, Phys. Rev. B66, 233201(2002)[VASP][Stability][Point defect][Complex][Doped]
- G. Fabricius and A. L. Garcia, Phys. Rev. B66, 233106(2002)[Wien97]
- J. Lee, T. Shishidou and A. J. Freeman, Phys. Rev. B66, 233102(2002)[FLAPW][Improved triangle method][2D BZ]
- T. Miyake and S. Saito, Solid State Communications 125, 201(2003)[PWPP][TB][Encapsulating][Nanotube]
- M. V. Lalic, J. Mestnik-Filho, A. W. Carbonari and R. N. Saxena, Solid State Communications 125, 175(2003)[Wien97][Impurity][Hyperfine interaction]
- G. Lu, M. Kohyama and R. Yamamoto, Philosophical Magazine Letters, Vol. 83, No. 3, 159(2003)[Grain boundary]
- S. W. Yang, X. Xie, P. Wu and K. P. Loh, J. Phys. Chem. B, 107, 985(2003)[CASTEP][Chemisorption][Biradical][Reconstructed][Surface]
- J. G. Quattrucci, B. Jackson and D. Lemoine, J. Chem. Phys., Vol. 118, No. 5, 2357(2003)[VASP][Eley-Rideal reaction][Adsorbed][Quasiclassical]
- Z. Lin, Z. Wang, C. Chen and M. Lee, J. Chem. Phys., Vol. 118, No. 5, 2349(2003)[CASTEP][Linear and nonlinear optical]
- P. Umari, X. Gonze and A. Pasquarello, Phys. Rev. Lett., Vol. 90, No. 2, 027401(2003)[Concentration][Small ring][Vitreous][Raman spectrum]
- S. Okada, K. Shiraishi and A. Oshiyama, Phys. Rev. Lett., Vol. 90, No. 2, 026803(2003)[Magnetic ordering][Dangling bond network][Surface]
- L. V. Pourovskii, A. V. Ruban, B. Johansson and I. A. Abrikosov, Phys. Rev. Lett., Vol. 90, No. 2, 026105(2003)[sKKR-ASA+M][DEMC][Anitisite-defect-induced][Surface segregation][Ordered alloy]
- X. Luo, S. B. Zhang and S. Wei, Phys. Rev. Lett., Vol. 90, No. 2, 026103(2003)[VASP][Ultrahigh doping]
- I. G. Batyrev, A. G. Norman, S. B. Zhang and S. Wei, Phys. Rev. Lett., Vol. 90, No. 2, 026102(2003)[VASP][Growth model][Quadrupole-period ordering]
- M. Marsman and J. Hafner, Phys. Rev. B66, 224409(2002)[VASP][Broken symmetry][Crystalline][Magnetic]
- V. Zelezny, et. al., Phys. Rev. B66, 224303(2002)[Experiment][Theory][VASP][Temperature dependence][Infrared-active phonon]
- W. Wolf and P. Herzig, Phys. Rev. B66, 224112(2002)[VASP-PAW][Energetics][EFG][Optical]
- S. Zapata and A. E. Carlsson, Phys. Rev. B66, 224109(2002)[VASP][Gaussian98][Energetics][Low-coordination environment]
- H. Sugawara, et. al., Phys. Rev. B66, 220504(R)(2002)[FLAPW][LDA+U][Fermi surface][Heavy-fermion superconductor]
- J. M. An, S. Y. Savrasov, H. Rosner and W. E. Pickett, Phys. Rev. B66, 220502(R)(2002)[FP-LMTO][Extreme electron-phonon coupling][Layered superconductor]
- S. Khmelevski and P. Mohn, Phys. Rev. B66, 220404(R)(2002)[ASW][FSM][Invar-like anomaly]
- H. Crogman and L. Bellaiche, Phys. Rev. B66, 220103(R)(2002)[Vacancy-rich ordered]
- S. Han, L. A. Zepeda-Ruiz, G. J. Ackland, R. Car and D. J. Srolovitz, Phys. Rev. B66, 220101(R)(2002)[PWSCF][Self-interstitial]
- H. Fu and O. Gülseren, Phys. Rev. B66, 214114(2002)[Mixed basis][Piezoelectric][Interplay][Atomic ordering][Ferroelectric][Pressure]
- T. R. Mattsson and A. E. Mattsson, Phys. Rev. B66, 214110(2002)[VASP][Vacancy][Formation energy]
- K. Yamaguchi, S. Ishida and S. Asano, Materials Transactions, Vol. 44, No. 1, 204(2003)[LMTO-ASA][Phase transformation][Shape memory alloy]
- J. Ireta, F. Aparicio, M. Viniegra and M. Galvan, J. Phys. Chem. B, 107, 811(2003)[TEPC][Electrostatic potential][Reactivity][Surface]
- D. Mei, E. W. Hansen and M. Neurock, J. Phys. Chem. B, 107, 798(2003)[Bimetallic][Surface][Dynamics MC]
- A. Kasahara, et. al., J. Phys. Chem. B, 107, 791(2003)[Experiment][Theory][CASTEP][Visible-light][Photocatalyst]
- B. Winkler, et. al., Journal of Physics and Chemistry of Solids 64, 405(2003)[CASTEP]
- H. J. Liu and C. T. Chen, Solid State Communications 125, 77(2003)[DMOL][VASP][Chirality][Energetics][Intercalated][Nanotube]
- W. Orellana, A. J. R. da Silva and A. Fazzio, Phys. Rev. Lett., Vol. 90, No. 1, 016103(2003)[SIESTA][Interface][Spin degree of freedom]
- O. Dulub, U. Diebold and G. Kresse, Phys. Rev. Lett., Vol. 90, No. 1, 016102(2003)[VASP][Novel stabilization][Polar surface]
- E. H. Majzoub, R. G. Henning and K. F. Kelton, Philosophical Magazine Letters, Vol. 83, No. 1, 65(2003)[Experiment][Theory][VASP][Rietvelt refinement]
- A. S. Barnard, S. P. Russo and I. K. Snook, Philosophical Magazine Letters, Vol. 83, No. 1, 39(2003)[VASP][Stability][Nanocrystalline][Morphology]
- G. A. Papoian, W. F. DeGrado and M. L. Klein, J. AM. CHEM. SOC. 125, 560(2003)[CPMD][PROBING][Configurational space][Binuclear][Cofactor]
- M. Profeta, F. Mauri and C. J. Pickard, J. AM. CHEM. SOC, 125, 541(2003)[RARATEC][CPMD][Gaussian98][GIPAW][NMR][Assignment]
- G. Chelkowska, J. A. Morkowski, A. Szajek and R. Troc, Philosophical Magazine B, Vol. 82, No. 18, 1893(2002)[LMT0-ASA][XPS]
- Y. Inada, et. al., Philosophical Magazine B, Vol. 82, No. 18, 1867(2002)[Experiment][Theory][LAPW][dHvA][Hollow cylindrical Fermi surface][Quasi 2D]
- A. S. Barnard, S. P. Russo and I. K. Snook, Philosophical Magazine B, Vol. 82, No. 17, 1767(2002)[CRYSATL98][VASP][ECP][Comparative HF and DFT]
- G.-M. Rignan, J. C. Charlier and X. Gonze, Phys. Rev. B66, 205416(2002)[ABINIT][Vibrational][Dielectric][Polymorph]
- S. Brochard, et. al., Phys. Rev. B66, 205403(2002)[Experiment][Theory][SIESTA][STM][Surface]
- S. Picozzi, Y. Zhao, A. J. Freeman and B. Delley, Phys. Rev. B66, 205206(2002)[FLAPW][DMol3][Doped][Ferromagnetic semiconductor]
- R. J. Guerrero-Moreno and N. Takeuchi, Phys. Rev. B66, 205205(2002)[Wien97][Structural phase transformation]
- L.-S. Hsu, Y.-K. Wang, G. Y. Guo and C. S. Lue, Phys. Rev. B66, 205203(2002)[Experiment][Theory][WIEN2k][XANES]
- S. Sapra, N. Shanthi and D. D. Sarma, Phys. Rev. B66, 205202(2002)[LMTO-ASA][Realistic TB model]
- P. Söderlind, A. Landa and B. Sadigh, Phys. Rev. B66, 205109(2002)[FP-LMTO][KKR][CPA][PAW][DLM][Magnetism]
- D. Djajaputa and B. R. Cooper, Phys. Rev. B66, 205108(2002)[FP-LMTO][Impurity][Hybridization]
- Y. Yan, S. B. Zhang and M. M. Al-Jassim, Phys. Rev. B66, 201401(R)(2002)[VASP][Surface reconstruction][n-type]
- N. Farrer and L. Bellaiche, Phys. Rev. B66, 201203(R)(2002)[Hexagonal versus Wurtzite]
- H. M. Senn, P. M. Margl, R. Schmid, T. Ziegler and P. E. Blöchl, J. Chem. Phys., Vol. 118, No. 3, 1089(2003)[AIMD][PAW][COSMO][Continuum solvation model]
- P. Giannozzi, R. Car and G. Scoles, J. Chem. Phys., Vol. 118, No. 3, 1003(2003)[PWSCF][Adsorption][Nanotube]
- P. de la Mora, M. Castro and G. Tavizon, Journal of Solid State Chemistry 169, 168(2002)[Wien97][Normal-state conductivity]
- E. Dashjav, C. Lee and H. Kleinke, Journal of Solid State Chemistry 169, 96(2002)[Experiment][Theory][LMTO][Crystal structure][Prediction]
- J. Tani and H. Kido, Journal of Solid State Chemistry 169, 19(2002)[CASTEP][Ternary]
- L. Kong, H. Gong, W. Lai and B. Liu, Journal of the Physical Society of Japan, Vol. 72. No. 1, 5(2003)[VASP][N-Body potential][Interfacial behavior][Immiscible][EAM][MD]
- J. A. Rodriguez, et. al., J. AM. CHEM. SOC. 125, 276(2003)[Experiment][Theory][CASTEP][High-resolution photoemission][Coverage effect]
- M. Alfredsson and C. R. A. Catlow, Phys. Chem. Chem. Phys., 4, 6100(2002)[CASTEP]
- M. Nonella, G. Mathias, M. Eichinger and P. Tavan, J. Phys. Chem. B, 107, 316(2003)[Combined][CPMD][QM/MM][Vibrational frequency]
- J. W. Medlin and M. D. Allendorf, J. Phys. Chem. B, 107, 217(2003)[CASTEP][Adsorption][Surface]
- S. Alavi, D. C. Sorescu and D. L. Thompson, J. Phys. Chem. B, 107, 186(2003)[VASP][Adsorption][Surface]
- I. M. Ciobica, A. W. Kleyn and R. A. Van Santen, J. Phys. Chem. B, 107, 164(2003)[VASP][Adsorption][Coadsorption][Surface]
- H. Sano, G. Mizutani, W. Wolf and R. Podloucky, Phys. Rev. B66, 195338(2002)[FLAPW][Linear and nonlinear optical responses][Surface]
- Fu-He Wang, P. Krüger and J. Pollmann, Phys. Rev. B66, 195335(2002)[Surface]
- T. Kita, O. Wada, T. Nakayama and M. Murayama, Phys. Rev. B66, 195312(2002)[Experiment][Theory][RD][Optical reflectance][Wetting layer][Self-assembled quantum dot growth]
- H. M. Tütüncü, G. P. Srivastava and J. S. Tse, Phys. Rev. B66, 195305(2002)[Dynamical][Capped][Monolayer]
- J. T. Schick, C. G. Morgan and P. Papoulias, Phys. Rev. B66, 195302(2002)[FHIMD][Interstitial][Convergence][Relaxation][Formation]
- W. Luo, S. Ismail-Beigi, M. L. Cohen and S. G. Louie, Phys. Rev. B66, 195215(2002)[GW][Quasiparticle]
- A. Mattoni, F. Bernardini and L. Colombo, Phys. Rev. B66, 195214(2002)[MD][VASP][Self-interstitial trapping][Complex]
- D. M. Bercha, K. Z. Rushchanskii, M. Sznajder, A. Matkovskii and P. Potera, Phys. Rev. B66, 195203(2002)[OLCAO][ABINIT][Elementary energy band]
- M. Taillefumier, D. Cabaret, Anne-Marie Flank and F. Mauri, Phys. Rev. B66, 195107(2002)[PAW][X-ray absorption][Near-edge][K edge]
- V. N. Strocov, R. Claessen, F. Aryasetiawan, P. Blaha and P. O. Nilsson, Phys. Rev. B66, 195104(2002)[Experiment][Theory][Wien97][VLEED][k-dependent self-energy][Unoccupied and occupied quasiparticle band]
- S. J. Asadabadi, S. Cottenier, H. Akbarzadeh, R. Saki and M. Rots, Phys. Rev. B66, 195103(2002)[Wien97][Valency][EFG]
- S. Sharma, L. Nordström and B. Johansson, Phys. Rev. B66, 195101(2002)[Wien97][Stabilization][CDW]
- P. Jensen, J. Gale and X. Blase, Phys. Rev. B66, 193403(2002)[SIESTA][Catalysis][Nanotube][Plasticity][Tensile strain]
- Y. He, X. H. Zhang and J. G. Che, Phys. Rev. B66, 193304(2002)[FHI96MD][Stress relief][Reconstruction]
- Xiao-Gang Wang, J. R. Smith and A. Evans, Phys. Rev. Lett., Vol. 89, No. 28, 286102(2002)[FLAWP][Fundamental influence][Adhesion][Interface]
- Zhong-Yi Lu, C. J. Nicklaw, D. M. Fleetwood, R. D. Schrimpf and S. T. Pantelides, Phys. Rev. Lett., Vol. 89, No. 28, 285505(2002)[Dyanmics][Vacancy][Amorphous]
- F. Mittendorfer and J. Hafner, J. Phys. Chem. B, 106, 13299(2002)[VASP][Surface]
- Y. Aray, et .al., J. Phys. Chem. B, 106, 13242(2002)[Wien97][Adsorption][Surface][Laplacian]
- D. Padro, et. al., J. Phys. Chem. B, 106, 13176(2002)[Experiment][Theory][Wien97][Solid state NMR-Correlation]
- U. Häussermann, K. Söderberg and R. Norrestam, J. AM. CHEM. SOC. 124, 15359(2002)[VASP][High pressure]
- J. Yao, B. Deng, D. E. Ellis and J. A. Ibers, Inorg. Chem. 41, 7094(2002)[Experiment][Theory][TB-LMTO][Quaternary][Synthesis]
- A. M. Saitta and M. L. Klein, J. Chem. Phys., Vol. 118, No. 1, 1(2003)[CPMD][Tunneling][Fatty]
- H. Ogasawara, et. al., Phys. Rev. Lett., Vol. 89, No. 27, 276102(2002)[Experiment][Theory][DACAPO][STOBE][XPS][Bonding]
- G. Profeta, A. Continenza, F. Bernardini and S. Massidda, Phys. Rev. B66, 184517(2002)[PWSCF][FLAPW][Dynamical][Surface][Superconducting]
- Ya-Qiong Xu, Bang-Gui Liu and D. G. Pettifor, Phys. Rev. B66, 184435(2002)[WIEN2k][{FAPWLO][Half-metallic ferromagnetism]
- P. Novak and F. R. Wagner, Phys. Rev. B66, 184434(2002)[FLAPW][Correlation][Spin-orbit coupling]
- H. Zeng, et. al., Phys. Rev. B66, 184425(2002)[Experiment][Theory][LMTO-ASA][Curie temperature][Nanocomposite film]
- A. Scherz, et. al., Phys. Rev. B66, 184401(2002)[Experiment][Theory][SPR-KKR][CPA][XMCD][Magnetic]
- X. Ke and G. J. Kramer, Phys. Rev. B66, 184304(2002)[VASP][Absorption][Diffusion][Alloy]
- G. P. Das, B. K. Rao, P. Jena and S. C. Deevi, Phys. Rev. B66, 184203(2002)[LMTO][Substoichiometric][Intermetallic]
- I. G. Kim, J. I. Lee and A. J. Freeman, Phys. Rev. B66, 174512(2002)[FLAPW][Surface][Superconductor]
- D. J. Huang, et. al., Phys. Rev. B66, 174440(2002)[FP-LMTO][LSDA+U][Orbital magnetic moment]
- I. Galanakis, P. H. Dederichs and N. Papanikolaou, Phys. Rev. B66, 174429(2002)[ASW][Slater-Pauling behavior][Half-metallicity]
- B. Yu. Yavorsky, I. Mertig, A. Ya. Perlov, A. N. Yaresko and V. N. Antonov, Phys. Rev. B66, 174422(2002)[LMTO][Giant magnetoresistance][Domain wall]
- H. W. Hugosson, et. al., Phys. Rev. B66, 174111(2002)[FP-LMTO][Stabilization][Superhard]
- N. Jiang, et. al., Phys. Rev. B66, 172502(2002)[WIEN2k][Anisotropic exciton][Orientation-dependent][EELS]
- A. Incze, A. Pasturel and P. Peyla, Phys. Rev. B66, 172101(2002)[VASP][Elastic interaction][Surface]
- E. Sjöstedt, L. Nordström, F. Gustavsson and O. Eriksson, Phys. Rev. Lett., Vol. 89, No. 26, 267203(2002)[APW+lo][Uniaxial magnetocrystalline anisotropy][Metal/Semiconductor interface]
- V. Blum, et. al., Phys. Rev. Lett., Vol. 89, No. 26, 266102(2002)[Experiment][Theory][VASP][LEED][Segragation][Strongly ordering][Consitutional defect]
- V. Fiorentinin and G. Gulleri, Phys. Rev. Lett., Vol. 89, No. 26, 266101(2002)[VASP-PAW][Gate][Microelectronics]
- T. Yamamoto, Thin Solid Films 420-421, 100(2002)[ASA-ASA][Codoping][Fabrication][p-type]
- C. M. Fang, et. al., Journal of Physics and Chemistry of Solid, 64, 281(2003)[VASP][Local structure][Perovskite]
- G. Vaitheeswaran, V. Kanchana and M. Rajagopalan, Journal of Physics and Chemistry of Solid, 64, 15(2003)[TB-LMTO][High pressure]
- T. Yildirim and O. Gülseren, Journal of Physics and Chemistry of Solid, 63, 2201(2002)[Simple theory][Superconductivity][Mass and pressure]
- A. Bansil, et. al., Journal of Physics and Chemistry of Solid, 63, 2175(2002)[Experiment][Theory][KKR][ARPES][Polarization]
- G. Sun, J. Kürti, M. Kertesz and R. H. Baughman, J. AM. CHEM. SOC. 124, 15076(2002)[VASP][Dimensional change][Charge injection][Single-walled nanotube]
- L. Bernasconi and P. A. Madden, J. Phys. Chem. B, 106, 12916(2002)[CASTEP][Optical][Intercalation]
- D. Dominguez-Ariza, C. Sousa, N. M. Harrison, M. V. Ganduglia-Pirovano and F. Illas, Surface Science 522, 185(2003)[CRYSTAL][Wien97][Chemisorption]
- C. Quiros, O. Robach, H. Isern, P. Ordejon and S. Ferrer, Surface Science 522, 161(2003)[SIESTA][Compressibility][Adsorbed][Ambient][Pressure][XRD]
- F. E. Olsson, N. Lorente and M. Persson, Surface Science 522, L27(2003)[DACAPO][STM image][Molecularly and atomically chemisorbed]
- B. Masenelli, F. Tournus, P. Melinon, A. Perez and X. Blase, J. Chem. Phys., Vol. 117, No. 23, 10627(2002)[SIESTA][Cluster]
- V. I. Anisimov, et. al., Phys. Rev. Lett., Vol. 89, No. 25, 257203(2002)[TBLMTO][First-order transition][Small gap][Ferromagnetic][Isoelectronic alloy]
- R. Hirschl, F. Delbecq, P. Sautet and J. Hafner, Phys. Rev. B66, 155438(2002)[VASP][Surface][Adsorption]
- R. Singh, et. al., Phys. Rev. B66, 155416(2002)[Experiment][Theory][Formation][Ordered dimer]
- S. Fabris, S. Nufer, C. Elsässer and T. Gemming, Phys. Rev. B66, 155415(2002)[Mixed basis][Prismatic][Twin boundary][Transmission electron microscopy]
- H. Ishida and A. Liebsch, Phys. Rev. B66, 155413(2002)[Static and quasistatic response][Surface][Uniform electric field][FLAPW]
- M. Machon, S. Reich, C. Thomsen, D. Sanchez-Portal and P. Ordejon, Phys. Rev. B66, 155410(2002)[SIESTA][Optical][Single-walled nanotube]
- J. A. Steckel, G. Kresse and J. Hafner, Phys. Rev. B66, 155406(2002)[VASP][Structural characterization][Surface]
- K. Joshi, D. G. Kanhere and S. A. Blundell, Phys. Rev. B66, 155329(2002)[Abnormally high melting temperature][Cluster]
- M. C. Qian, M. Göthelid, B. Johansson and S. Mirbt, Phys. Rev. B66, 155326(2002)[VASP][Anion vacancy][Surface]
- M. Mikami, S. Nakamura, O. Kitao and H. Arakawa, Phys. Rev. B66, 155213(2002)[ABINIT][Lattice dynamics][Dielectric]
- S. Wei and S. B. Zhang, Phys. Rev. B66, 155211(2002)[LAPW][Defect formation][Doping limit]
- B. Delley, Phys. Rev. B66, 155125(2002)[Hardness conserving semilocal PS]
- A. N. Baranov, et. al., Phys. Rev. B66, 155117(2002)[FP-KKR][Divalent impurity]
- N. Nagasako, A. Fukumoto and K. Miwa, Phys. Rev. B66, 155106(2002)
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- L. Kronik, M. Jain and J. R. Chelikowsky, Phys. Rev. B66, 041203(R)(2002)[Spin polarization]
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- V. G. Zavodinsky, Surface Science 516, 203(2002)[FHI96MD][Nanosized cluster]
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- A. Delin and T. Klüner, Phys. Rev. B66, 035117(2002)[FP-LMTO][Excitation spectra][Inverted band-structure]
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- C. C. Wilson and C. A. Morrison, Chemical Physics Letters 362, 85(2002)[VASP][Short bond][Neutron diffraction][Acid]
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- M. Borg, et. al., Surface Science 515, 267(2002)[Experiment][Theory][PWPP][LEED][HRCLS][Formation]
- A. Bogicevic and D. R. Jennison, Surface Science 515, L481(2002)[VASP][Vacancy][Island nucleation]
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- G. Lu and E. Kaxiras, Phys. Rev. Lett., Vol. 89, No. 10, 105501(2002)[EAM][PWPP][Vacancy][Lubricate][Dislocation motion]
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- Z. Sljivancanin and B. Hammer, Surface Science 515, 235(2002)[Dissociation][Terrace][Step]
- N. Lopez and J. K. Norskov, Surface Science 515, 175(2002)[Interface]
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- Y. Morikawa, C. C. Liew and H. Nozoye, Surface Science 514, 389(2002)[STATE][Vacancy formation]
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- Y. Yoshimoto and S. Tsuneyuki, Surface Science 514, 200(2002)[TAPP][Inter interaction]
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- N. H. de Leeuw, Phys. Chem. Chem. Phys., 4, 3865(2002)[VASP][Local ordering]
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- J. Akola and M. Manninen, Phys. Rev. B65, 245424(2002)[BO-LSD-MD][Cluster][Geometry]
- S. D. Elliott and S. P. Bates, Phys. Rev. B65, 245415(2002)[VASP][Assigning][Surface][Reconstruction]
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- Jun-Hyung Cho and L. Kleinman, Phys. Rev. B65, 245407(2002)[Adsorbed][Surface]
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- L. Magaud, A. Pasturel and J.-Y. Veuillen, Phys. Rev. B65, 245306(2002)[Experiment][Theory][VASP][STM][Instability][Dimer line]
- J. Dabrowski, H.-J. Müssig, V. Zavodinsky, R. Baierle and M. J. Caldas, Phys. Rev. B65, 245305(2002)[FHI97MD][Dopant segregation][Interface]
- M. Fuchs, J. L. F. Da Silva, C. Stampfl, J. Neugebauer and M. Scheffler, Phys. Rev. B65, 245212(2002)[FLAPW][PWPP][Cohesive][Comparative study][All-electron][PS calc][GGA]
- A. Mani, A. Bharathi, S. M. Jaya, G. L. N. Reddy, C. S. Sundar and Y. Hariharan, Phys. Rev. B65, 245206(2002)[Experiment][Theory][TB-LMTO][Evolution][Kondo insulating gap]
- L. Yu, et. al., Phys. Rev. B65, 245110(2002)[FLAPW][Mechanism][Control][Metal-to-insulator transition]
- S. Ishii, K. Ohno, Y. Kawazoe and S. G. Louie, Phys. Rev. B65, 245109(2002)[GW][Quasiparticle][Cluster]
- J. K. Tomfohr and O. F. Sankey, Phys. Rev. B65, 245105(2002)[SIESTA][VASP][Complex band][Decay length][Fermi level alignment][Simple molecular]
- O. Wunnicke, Ph. Mavropoulos, R. Zeller, P. H. Dederichs and D. Grundler, Phys. Rev. B65, 241306(2002)[screened-KKR][Ballistic spin injection]
- J. Song and M. Choi, Phys. Rev. B65, 241302(2002)[VASP][CAS-SCF][Stability][Nanoparticle]
- E. Ko, M. Jain and J. R. Chelikowsky, J. Chem. Phys., Vol. 117, No. 7, 3476(2002)[BOMD][Liquid][Amorphous]
- P. Piekarz, P. T. Jochym, K. Parlinski and J. Lazewski, J. Chem. Phys., Vol. 117, No. 7, 3340(2002)[VASP][High pressure][Thermal]
- A. Janotti, S. B. Zhang, Su-Huai Wei and C. G. Van de Walle, Phys. Rev. Lett., Vol. 89, No. 8, 086403(2002)[Dilute alloy]
- R. Asahi, et. al., Thin Solid Films 411, 101(2002)[FLAPW][sX-LDA][High conductivity][Optical transparency]
- J. Robertson, P. W. Peacock, M. D. Towler and R. Needs, Thin Solid Films 411, 96(2002)[CASTEP][CRYSTAL][p-type][Conducting][Transparent]
- H. J. Choi, D. Roundy, H. Sun, M. L. Cohen and S. G. Louie, NATURE, Vol. 418, 15 August, 758(2002)
- X. Liu, P. Muller, P. Kroll and R. Dronskowski, Inorg. Chem. 41, 4259(2002)[Experiment][Theory][VASP-PAW][Synthesis][Structure determination][Alternate polymorph]
- E. Le Fur, R. Gautier, E. Furet and J. Y. Pivan, Inorg. Chem. 41, 4227(2002)[Experiment][Theory][LMTO][Unprecedented][Cluster]
- A. Hung, J. Muscat, I Yarovsky and S. P. Russo, Surface Science 513, 511(2002)[VASP][CRYSTAL98]
- R. Miotto and A. C. Ferraz, Surface Science 513, 422(2002)[Adsorption]
- T. Hashimoto, Y. Morikawa, Y. Fujikawa, T. Sakurai, M. G. Lagally and K. Terakura, Surface Science 513, L445(2002)[STATE][Rebonded SB step][STM]
- R. Burch, S. T. Daniells and P. Hu, J. Chem. Phys., Vol. 117, No. 6, 2902(2002)[Formation][Surface]
- Z. Lin, Z. Wang, H. Yang, C. Chen and Ming-Hsien Lee, J. Chem. Phys., Vol. 117, No. 6, 2809(2002)[CASTEP][Linear][Nonlinear][Optical]
- J. Lazewski, P. T. Jochym and K. Parlinski, J. Chem. Phys., Vol. 117, No. 6, 2726(2002)[VASP][Born effective charge][Lattice dynamics]
- J. A. Rodriguez, A. Etxeberria, L. Gonzalez and A. Maiti, J. Chem. Phys., Vol. 117, No. 6, 2699(2002)[CASTEP]
- X. Luo, S. B. Zhang and Su-Huai Wei, Phys. Rev. Lett., Vol. 89, No. 7, 076802(2002)[VASP][LBNL][Chemical design][Direct-gap][Light-emitting]
- A. G. Marinopoulos, et. al., Phys. Rev. Lett., Vol. 89, No. 7, 076402(2002)[RDLDA][Anisotropy][Interplane interaction][Dielectric response]
- W. E. McMahon, I. G. Batyrev, J. M. Olson and S. B. Zhang, Phys. Rev. Lett., Vol. 89, No. 7, 076103(2002)[VASP][Strain-driven mesoscopic reconstruction][Surface]
- L. G. Wang, S. J. Pennycook and S. T. Pantelides, Phys. Rev. Lett., Vol. 89, No. 7, 075506(2002)[VASP][Nanoscale][Surface reaction]
- M. Terrones, F. Banhart, N. Grobert, J.-C. Charlier, H. Terrones and P. M. Ajayan, Phys. Rev. Lett., Vol. 89, No. 7, 075505(2002)[TBMD][Molecular junction][Single-walled][Nanotube]
- G. Csanyi and T. A. Arias, Chemical Physics Letters 360, 552(2002)[PAW][DFT++][Hyperfine coupling]
- S. Serra, S. Iarlori, E. Tosatti, S. Scandolo, M. C. Righi and G. E. Santoro, Chemical physics Letters 360, 487(2002)[Sel-trapping vs. non-trapping][holes][Organic insulator]
- W. F. Schneider, K. C. Hass, M. Miletic and J. L. Gland, J. Phys. Chem. B, 106, 7405(2002)[VASP][DMol][Dramatic][Cooperative effect][Adsorption][Surface]
- Y. A. Mantz, F. M. Geiger, L. T. Molina, M. J. Molina and B. L. Trout, J. Phys. Chem. A, 106, 6972(2002)[CPMD][Interaction][Crystalline]
- T. J. Bastow, M. I. Burgar and C. Maunders, Solid State Communications 122, 629(2002)[Experiment][Theory][Wien97][EFG]
- U. K. Gautam, R. Seshadri, S. Vasudevan and A. Maignan, Solid State Communications 122, 607(2002)[Experiment][Theory][TB-LMTO-ASA47][XRD][Magnetic][Transport][Layered]
- N. Sandberg, B. Magyari-Köpe and T. R. Mattsson, Phys. Rev. Lett., Vol. 89, No. 6, 065901(2002)[VASP][Self-diffusion rate][Combined first-principles and model-potential]
- A. I. Landa, C.-C. Chang, P. N. Kumta, L. Vitos and I. A. Abrikosov, Solid State Ionics 149, 209(2002)[FCD-EMTO-CPA][Phase stability][Battery][Cathode]
- L. M. Molina and B. Hammer, Chemical Physics Letters 360, 264(2002)[Reconstruction][Surface]
- B. Chen, J. M. Park, I. Ivanov, G. Tabacchi, M. L. Klein and M. Parrinello, J. AM. CHEM. SOC. 124, 8534(2002)[CPMD][Solution]
- M. Boero, K. Terakura and M. Tateno, J. AM. CHEM. SOC. 124, 8949(2002)[CPMD][Catalytic][Selection][Competing reaction paths][Enzymatic]
- N. W. C. Hon, Zhi-Da Chen and Zhi-Feng Liu, J. Phys. Chem. A, 106, 6792(2002)[VASP][Gaussian98][Thermal dissociation channels]
- M. J. S. Spencer, A. Hung, I. K. Snook and I. Yarovsky, Surface Science 513, 389(2002)[VASP][Relaxation]
- R. J. Nichols, T. Nouar, C. A. Lucas, W. Haiss and W. A. Hofer, Surface Science 513, 263(2002)[Experiment][Theroy][VASP][Surface relaxation][Surface stress]
- J. K. Freericks, A. Y. Liu, A. Quandt and J. Geerk, Phys. Rev. B65, 224510(2002)[VASP][Nonconstant][Tunneling inversion][Superconductor]
- J.-S. Kang, et. al., Phys. Rev. B65, 224422(2002)[Experiment][Theory][LMTO][LSDA+U+SO]
- J. W. Taylor, et. al., Phys. Rev. B65, 224408(2002)[Experiment][Theory][LMTO][Magnetic Compton scattering][Spin-polarized][Momentum density][Inver]
- J. Muscat, V. Swamy and N. M. Harrison, Phys. Rev. B65, 224112(2002)[CASTEP][LCAO][High pressure][Phase stability]
- C. Bungaro andf K. M. Rabe, Phys. Rev. B65, 224106(2002)[PWSCF][PHONON][Lattice instability][Superlattice]
- M. Saito, Phys. Rev. B65, 220508(R)(2002)[Hybrid][Electron-phonon coupling][[Electron- or hole-injected]
- F. Gygi and G. Galli, Phys. Rev. B65, 220102(R)(2002)[Electronic excitation][Compressibility]
- P. Sen, O. Gülseren, T. Yildirim, I. P. Batra and S. Ciraci, Phys. Rev. B65, 235433(2002)[VASP][CASTEP][Pentagonal nanowire]
- Z. Yang, G. Liu and R. Wu, Phys. Rev. B65, 235432(2002)[FLAPW][Impurity][Surface]
- M. V. Koudriachova, N. M. Harrison and S. W. de Leeuw, Phys. Rev. B65, 235423(2002)[CASTEP][CRYSTAL][Intercalation]
- J. A. Rodriguez, J. Hrbek, Z. Chang, J. Dvorak, T. Jirsak and A. Maiti, Phys. Rev. B65, 235414(2002)[Experiment][Theory][CASTEP][LEED][Vacancy][Surface][Adsorption]
- D. Spisak and J. Hafner, Phys. Rev. B65, 235405(2002)[VASP][Nanowire][Vicinal surface]
- N. Takeuchi and S. E. Ulloa, Phys. Rev. B65, 235307(2002)[Wien97][Surface]
- F. Maca and J. Masek, Phys. Rev. B65, 235209(2002)[Wien97][Substitutional versus interstitioal]
- C. W. Myles, J. Dong, O. F. Sankey, C. A. Kendziora and G. S. Nolas, Phys. Rev. B65, 235208(2002)[VASP][Vibrational]
- M.-H. Tsai, F. C. Peiris, S. Lee and J. K. Furdyna, Phys. Rev. B65, 235202(2002)[PWPP][LAPW][LMTO][Ternary alloy][Superlattice]
- S. P. Rudin, M. D. Jones, C. W. Greeff and R. C. Albers, Phys. Rev. B65, 235114(2002)[TB][Wien97][Thermodynamic]
- T. Fordell, P. Salo and M. Alatalo, Phys. Rev. B65, 233408(2002)[VASP][Self-diffusion][Metal surface]
- G. S. Hwang and W. A. Goddard III, Phys. Rev. B65, 233205(2002)[CPMD][Diffusion][Dissociation][Neutral divacancy]
- X. Zhao and D. Vanderbilt, Phys. Rev. B65, 233106(2002)[Vibrational][Lattice dielectric]
- Jose-Luis Mozos, P. Ordejon and E. Canadell, Phys. Rev. B65, 233105(2002)[SIESTA]
- J. S. Arellano, L. M. Molina, A. Rubio, M. J. Lopez and J. A. Alonso, J. Chem. Phys., Vol. 117, No. 5, 2281(2002)[FHI96MD][Interaction][Single-wall][Nanotube]
- I. Grinberg, Y. Yourdshahyan and A. M. Rappe, J. Chem. Phys., Vol. 117, No. 5, 2264(2002)[Surface][Puzzle][Solution]
- N. Capron, G. Boureau, A. Pasturel and J. Hafner, J. Chem. Phys., Vol. 117, No. 4, 1843(2002)[VASP][Thermodynamic]
- A. Al-Yacoub, L. Bellaiche and S.-H. Wei, Phys. Rev. Lett., Vol. 89, No. 5, 057601(2002)[Piezoelectric][Complex semiconductor alloy]
- P. Puschnig and C. Ambrosch-Draxl, Phys. Rev. Lett., Vol. 89, No. 5, 056405(2002)[Wien97][Suppression][Electron-hole correlation][3D polymer]
- P. Zhang and V. H. Crespi, Phys. Rev. Lett., Vol. 89, No. 5, 056403(2002)[Nanotube][1D]
- G. S. Hwang and W. A. Goddard III, Phys. Rev. Lett., Vol. 89, No. 5, 055901(2002)[CPMD][Diffusion]
- L. A. Errico, G. Fabricius, M. Renteria, P. de la Presa and M. Forker, Phys. Rev. Lett., Vol. 89, No. 5, 055503(2002)[Wien97][Experimenttal support][Anisotropic relaxation][Impurity]
- J. S. Ahn, E. S. Choi, W. Kang, D. J. Singh, M. Han and E. J. Choi, Phys. Rev. B65, 214534(2002)[Experiment][Theory][LAPW][VCA][Thermoelectric power]
- L. Boeri, G. B. Bachelet, E. Cappelluti and L. Pietronero, Phys. Rev. B65, 214501(2002)[ABINIT][Small Fermi energy][Phonon anharmonicity]
- V. Drchal, J. Kudrnovsky, P. Bruno, P. H. Dederichs, I. Turek and P. Weinberger, Phys. Rev. B65, 214414(2002)[TB-LMTO][CPA][Electron transport][Magnetic multilayer][Disorder]
- M. Veithen and Ph. Ghosez, Phys. Rev. B65, 214302(2002)[ABINIT][Dielectric][Dynamical]
- L. He, J. B. Neaton, M. H. Cohen, D. Vanderbilt and C. C. Homes, Phys. Rev. B65, 214112(2002)[VASP][Lattice dielectric response]
- K. Leung, E. Cockayne and A. F. Wright, Phys. Rev. B65, 214111(20002)[VCA][Effective Hamiltonian]
- L. Vocadlo and D. Alfe, Phys. Rev. B65, 214105(2002)[VASP][Melting curve]
- J. Kunes and V. Kambersky, Phys. Rev. B65, 212411(2002)[Wien97][Damping][Fast magnetization precession][Ferromagnetic]
- M. Komelj and M. Fähnle, Phys. Rev. B65, 212410(2002)[Wien97][Complete set][Second-order magnetoelastic couplingconstant][Epitaxial film]
- G. Mills, M. S. Gordon and H. Metiu, Chemical Physics Letters 359, 493(2002)[VASP][Adsorption][Neutral][Negative][Cluster]
- U. Häussermann, H. Blomqvist and D. Noreus, Inorg. Chem., 41, 3684(2002)[VASP][Bonding][Stability][Strage material]
- J. S. Tse, D. D. Klug, V. Shpakov and J. R. Rodgers, Solid State Communications 122, 557(2002)[VASP-PAW][High pressure][Elastic][Quasi-harmonic lattice dynamics]
- M. S. Palmer, M. Neurock and M. M. Olken, J. AM. CHEM. SOC., 124, 8452(2002)[VASP][ADF][Activation][Point defect][Doped surface site]
- Materials Transactions, Vol. 43, No. 7, Many papers for band calculations
- L. Mollnitz, N. P. Blake and H. Metiu, J. Chem. Phys., Vol. 117, No. 3, 1302(2002)[VASP][Morphology][Transport][Seebeck coefficient]
- J. Oviedo and M. J. Gillan, Surface Science 513, 26(2002)[VASP][Reconstruction][Strongly reduced]
- M. M. J. Bischoff, et. al., Surface Science 513, 9(2002)[Experiment][Theory][FLEUR][STM][Contaminated]
- N. Gayathri, S. Izvekov and G. A. Voth, J. Chem. Phys., Vol. 117, No. 2, 872(2002)[CPMD][Interface]
- Y. Yourdshahyan and A. M. Rappe, J. Chem. Phys., Vol. 117, No. 2, 825(2002)[DACAPO][Energetics][Adsorption][Surface]
- S. Yamagishi, S. J. Jenkins and D. A. King, J. Chem. Phys., Vol. 117, No. 2, 819(2002)[CASTEP][Aromatic back-bonding][Surface]
- H. Häkkinen, M. Moseler and U. Landman, Phys. Rev. Lett., Vol. 89, No. 3, 033401(2002)[Bonding][Cluster][Relativistic effect]
- P. Vassilev, M. T. M. Koper and R. A. van Santen, Chemical Physics Letters 359, 337(2002)[VASP][Coadsorption][Surface]
- J. V. Badding and T. J. Scheidemantel, Solid State Communications 122, 473(2002)[Wien97][Stability][EOS][Rectangurated]
- A. Bilic, J. R. Reimers and N. S. Hush, J. Phys. Chem. B, 106, 6740(2002)[VASP][Adsorption][Surface][Alligator clips][Molecular wire]
- A. Vittadini and A. Selloni, J. Chem. Phys., Vol. 117, No. 1, 353(2002)[Small cluster][Stoichiometric][Defected][Interaction]
- R. Lin, et. al., J. Chem. Phys., Vol. 117, No. 1, 321(2002)[Experiment][Theory][DACAPO][Spontaneous dissociation][Conjugated molecule][Surface]
- B. Hammer, Phys. Rev. Lett., Vol. 89, No. 1, 016102(2002)[Adsorbate][Raction][Monolayer film]
- C. Bichara, J. Y. Raty and R. J.-M. Pellenq, Phys. Rev. Lett., Vol. 89, No. 1, 016101(2002)[ABINIT][Adsorption][Wire][First order transition][Microporous]
- S. C. Erwin, Sung-Hoon Lee and M. Scheffler, Phys. Rev. B65, 205422(2002)[FHI96MD][Nucleation][Growth][Interface]
- T. Huhne and H. Ebert, Phys. Rev. B65, 205125(2002)[KKR][Symmetry][Scattering path operator][Translationally invariant]
- J. M. Carlsson, Bo Hellsing, H. S. Domingos and P. D. Bristowe, Phys. Rev. B65, 205122(2002)[DACAPO][Pure][Doped]
- A. B. Preobrajenski, et. al., Phys. Rev. B65, 205116(2002)[Experiment][Theory][CASTEP][Molecular effect][X-ray absorption][Resonant Auger spectroscopy]
- M. Takahashi and J. Igarashi, Phys. Rev. B65, 205114(2002)[KKR][Lattice distortion][K-edge resonant x-ray scattering]
- P. Smok, I. V. Kityk, K. J. Plucinski and J. Berdowski, Phys. Rev. B65, 205103(2002)[Experiment][Theory][Origin of giant anisotropy]
- SPECIAL ISSUE, Proceedings of the 8th ISSP International Symposium ISSP-Kashiwa 2001, Journal of Physics and Chemistory of Solids, Vol. 63, No. 6-8, Many papers for band calculations
- M. S. Palmer, M. Neurock and M. M. Olken, J. Phys. Chem. B, 106, 6543(2002)[VASP][Dissociative adsorption]
- P. Jungwirth and D. J. Tobias, J. Phys. Chem. B, 106, 6361(2002)[Ion][Interface]
- H. M. Tütüncü, G. P. Srivastava and J. S. Tse, Surface Science 512, 67(2002)[ECLS][EXS][Dynamical][Overlayer]
- S. P. Bates, Surface Science 512, 29(2002)[VASP][Full-coverage adsorption][Stabilisation]
- H. Mehrez, A. Wlasenko, B. Larade, J. Taylor, P. Grütter and H. Guo, Phys. Rev. B65, 195419(2002)[Experiment][Theory][I-V characteristics][Conductance fluctuation][Nanowire]
- H. Winnefeld, et. al., Phys. Rev. B65, 195319(2002)[Experiment][Theory][FLAPW][Electron localization][Reconstructed][Surface][NMR][Adsorbed]
- M. Pavesi, P. L. Rigolli, M. Manfredi, P. Palestri and L. Selmi, Phys. Rev. B65, 195209(2002)[FHI96MD][Hot-carrier photon emission rate][Semiconductor device]
- A. Filippetti and N. A. Hill, Phys. Rev. B65, 195120(2002)[PWSCF][Coexistence][Magnetism][Ferroelectricity]
- Z. Tang, M. Hasegawa, Y. Nagai and M. Saito, Phys. Rev. B65, 195108(2002)[FLAPW][Metastable][Momentum density][Positron-electron]
- M. Colarieti-Tosti, O. Eriksson, L. Nordström, J. Wills and M. S. S. Brooks, Phys. Rev. B65, 195102(2002)[FP-LMTO][Crystal-field level][Magnetic susceptibility]
- P. Venezuela, G. M. Dalpian, A. J. R. da Silva and A. Fazzio, Phys. Rev. B65, 193306(2002)[Vacancy-mediated diffusion][Disordered alloy][Self-diffusion]
- B. Magyari-Köpe, L. Vitos, G. Grimvall, B. Johansson and J. Kollar, Phys. Rev. B65, 193107(2002)[LAPW][Low-temperature crystal structure]
- Ye Xu and M. Mavrikakis, J. Chem. Phys., Vol. 116, No. 24, 10846(2002)[DACAPO][Adsorption][Dissociation][Surface]
- I. Galanakis, N. Papanikolaou and P. H. Dederichs, Surface Science 511, 1(2002)[Screened-KKR-ASA][Applicability][Broken-bond rule]
- Z. Zhang, K. Sumitomo, H. Omi, T. Ogino, J. Nakamura and A. Natori, Phys. Rev. Lett., Vol. 88, No. 25, 256101(2002)[Experiment][Theory][TAPP][STM][Surface]
- G. H. Johannesson, T. Bligaard, A. V. Ruban, H. L. Skriver, K. W. Jacobsen and J. K. Norskov, Phys. Rev. Lett., Vol. 88, No. 25, 255506(2002)[LMTO][KKR][Combined electronic structure][Evolutionary search][Material design]
- Q. Ge, M. Neurock, Chemical Physics Letters 358, 377(2002)[Correlation][Adsorption energy][Surface]
- J. Greeley and M. Mavrikakis, J. AM. CHEM. SOC., 124, 7193(2002)[DACAPO][Decomposition][Surface]
- A. Travert, H. Nakamura, R. A. van Santen, S. Cristol, Jean-Francois Paul and E. Payen, J. AM. CHEM. SOC., 124, 7084(2002)[VASP][Activation][Catalyst]
- I. M. Ciobica and R. A. van Santen, J. Phys. Chem. B, 106, 6200(2002)[VASP][Chemisorption][Transition state][Activation][Surface]
- D. C. Sorescu and J. T. Yates, Jr., J. Phys. Chem. B, 106, 6184(2002)[VASP][Adsorption][Defective][Surface]
- S. Izvekov and G. A. Voth, J. Chem. Phys., Vol. 116, No. 23, 10372(2002)[CPMD][Liquid]
- D. W. Boukhvalov, et al., Phys. Rev. B65, 184435(2002)[LMTO][LDA+U][Local Coulomb interaction][Magnetic molecule]
- R. Hafner, D. Spisak, R. Lorenz and J. Hafner, Phys. Rev. B65, 184432(2002)[VASP-PAW][LMTO-ASA][Magnetic ground state]
- F. Schiller, S. V. Halilov and C. Laubschat, Phys. Rev. B65, 184430(2002)[Experiment][Theory][LKKR-ASA][LEED][Interface state]
- M. Posternak, A. Baldereschi, S. Massidda and N. Marzari, Phys. Rev. B65, 184422(2002)[FLAPW][Maximally localized Wannier function][Antiferromagnetic]
- J. Braun, C. Math, A. Postnikov and M. Donath, Phys. Rev. B65, 184412(2002)[Experiment][Theory][Wien97][LEED][Surface resonance]
- M. Kohyama, Phys. Rev. B65, 184107(2002)[Tensile strength][Fracture][Tilt boundary][Polar interface]
- N. D. Drummond and G. J. Ackland, Phys. Rev. B65, 184104(2002)[CASTEP][Quasiharmonic][Phonon][Dynamically stabilized soft-mode]
- R. Caracas and X. Gonze, Phys. Rev. B65, 184103(2002)[ABINIT][High-T][low-T]
- R. Yu, L. L. He and H. Q. Ye, Phys. Rev. B65, 184102(2002)[Wien97][Stability][Intermetallic]
- I. I. Mazin and J. Kortus, Phys. Rev. B65, 180510(R)(2002)[Wien97][Interpretation of dHvA]
- A. B. Shick, Phys. Rev. B65, 180509(R)(2002)[FLAPW][Magnetic]
- S. V. Halilov, D. J. Singh and D. A. Papaconstantopoulos, Phys. Rev. B65, 174519(2002)[FLAPW][Soft mode][Superconductivity][Layered hexagonal]
- I. Hase, Phys. Rev. B65, 174507(2002)[KANSAI-94][Superconducting]
- T. Andersen and W. Hübner, Phys. Rev. B65, 174409(2002)[Wien97][Subtrate effect][Magneto-optical second-harmonic generation]
- G. E. Grechnev, R. Ahuja, B. Johansson and O. Eriksson, Phys. Rev. B65, 174408(2002)[FP-LMTO][Magnetic][Cohesive]
- J. H. Park, S. K. Kwon and B. I. Min, Phys. Rev. B65, 174401(2002)[LMTO][Half-metallic][Antiferromagnetic][Double perovskite]
- A. S. Foster, F. L. Gejo, A. L. Shluger and R. M. Nieminen, Phys. Rev. B65, 174117(2002)[VASP][Vacancy and interstitial defects]
- J. Laegsgaard, Phys. Rev. B65, 174114(2002)[Dissolution][Cluster][Codoping][Microscopic model]
- P. H. Andersson, L. Nordström, P. Mohn and O. Eriksson, Phys. Rev. B65, 174109(2002)[FLAPW][Pressure-induced phase transition]
- J. Laegsgaard, Phys. Rev. B65, 174104(2002)[Incorporation]
- D. A. Papaconstantopoulos and M. J. Mehl, Phys. Rev. B65, 172510(2002)[FLAPW][Superconductivity][High pressure]
- M.-H. Whangbo, H.-J. Koo, D. Dai and A. Villesuzanne, Journal of Solid State Chemistry 165, 345(2002)[Wien97][Electron localization][Anisotropy][Conductivity][Orbital ordering][Spin-exchange][Semi-empirical calculation]
- K. P. Loh, X. N. Xie, S. W. Yang, J. S. Pan and P. Wu, Diamond and Related Materials 11, 1379(2002)[Experiment][Theory][CASTEP][NEA]
- C. A. Morrison, D. S. Wright and R. A. Layfield, J. AM. CHEM. SOC., 124, 6775(2002)[CASTEP][Molecular crystal][Disorder]
- B. J. Teppen, Ching-Hsing Yu, S. Q. Newton, D. M. Miller and L. Schäfer, J. Phys. Chem. A, 106, 5498(2002)[CASTEP][Interlayer][Clay mineral]
- S. Cristol, J. F. Paul, E. Payen, D. Bougeard, S. Clemendot and F. Hutschka, J. Phys. Chem. B, 106, 5659(2002)[VASP][Chemical potential analysis][Total pressure][Surface stability]
- P. Gall, N. Barrier, R. Gautier and P. Gougeon, Inorganics Chemistry, Vol. 41, No. 11, 2879(2002)[Experiment][Theory][TB-LMTO-ASA][Synthesis][Structural trend][Infinite chain][Trans-edge-shared][Cluster]
- T. Oguchi, Journal of the Physical Society of Japan, Vol. 71, No. 6, 1495(2002)[FLAPW][Cohesion][Heat of formation]
- Diamond and Related Materials, Vol. 11, Issues 3 - 6, Proceedings of Diamond 2001, Many papers for band calculations
- A. Asthagiri and D. S. Sholl, J. Chem. Phys., Vol. 116, No. 22, 9914(2002)[VASP][Adhesion][Growth][Surface]
- A. Kokalj, I. Kobal, H. Horino, Y. Ohno and T. Matsushima, Surface Science 506, 196(2002)[PWSCF][XCrySDen][Orientation]
- Zhong-Yi Lu, C. Z. Wang and K. M. Ho, Surface Science 506, L282(2002)[Ad-dimer][Diffusion trigger][Intermixing]
- I. H. Inoue, C. Bergemann, I. Hase and S. R. Julian, Phys. Rev. Lett., Vol. 88, No. 23, 236403(2002)[Experiment][Theory][KANSAI-94][dHvA][Fermi surface][Mott transition]
- S. Monastra, et al., Phys. Rev. Lett., Vol. 88, No. 23, 236402(2002)[Experiment][Theory][LMTO][Quenching][Majority-channel quasiparticle excitation]
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- P. Tangney and S. Fahy, Phys. Rev. B65, 054302(2002)[Ultrafast laser excitation][Phonon]
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- M. Ferhat and F. Bechstedt, Phys. Rev. B65, 075213(2002)[VASP][Gap bowing][Alloy][Thermodynamic]
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- V. Kumar and Y. Kawazoe, Phys. Rev. B65, 073404(2002)[Magic][Cluster]
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- R. Hirschl and J. Hafner, Surface Science 498, 21(2002)[VASP][Surface alloy][Clean surface]
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- G. Bester and M. Fähnle, Surface Science 497, 305(2002)[Mixed basis]
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- D. Spisak and J. Hafner, Phys. Rev. Lett., Vol. 88, No. 5, 056101(2002)[VASP][Shear instability][Ultrathin film]
- T. Bakos, S. N. Rashkeev and S. T. Pantelides, Phys. Rev. Lett., Vol. 88, No. 5, 055508(2002)[Reaction][Diffusion][Amorphous]
- V. Humblot, S. Haq, C. Muryn, W. A. Hofer and R. Raval, J. AM. CHEM. SOC. Vol. 124, No. 3, 503(2002)[Experiment][Theory][VASP][STM][LEED][AES][Adsorption][Chiral surface][Acid]
- M. T. M. Koper, T. E. Shubina and R. A. van Santen, J. Phys. Chem. B, 106, 686(2002)[VASP][Adsorption][Alloy surface][Tolerant fuel cell catalyst]
- G. Chen, Z. F. Liu and X. G. Gong, J. Chem. Phys., Vol. 116, No. 4, 1339(2002)[Growth][Cluster]
- P. Mahadevan and A. Zunger, Phys. Rev. Lett., Vol. 88, No. 4, 047205(2002)[VASP][Room-temperature ferromagnetism][Doped][Semiconducting]
- J. Li and D. A. Drabold, Phys. Rev. Lett., Vol. 88, No. 4, 046803(2002)[Experiment][Theory][FIREBALL96][Glassy][XPS]
- K. Schroeder, A. Antons, R. Berger and S. Blügel, Phys. Rev. Lett., Vol. 88, No. 4, 046101(2002)[Surfactant][Heteroepitaxy vs Homoepitaxy][Kinetics][Adatom][Passivated]
- C. Jo, C. Kim and Y. H. Lee, Phys. Rev. B65, 035420(2002)[Doped][Single-wall][Nanotube bundle]
- R. Suzuki, H. Taoka, M. Aoki, S. Masuda and Y. Morikawa, Phys. Rev. B65, 035416(2002)[Experiment][Theory][STATE][LEED][Local electronic state][Adsorbed][Condensed][Surface]
- A. P. Seitsonen, Y. D. Kim, M. Knapp, S. Wendt and H. Over, Phys. Rev. B65, 035413(2002)[Experiment][Theory][LEED][Adsorption][Surface][Energetics]
- A. Sandell, P. H. Andersson, E. Holmström, A. J. Jaworowski and L. Nordström, Phys. Rev. B65, 035410(2002)[Experiment][Theory][KKR][VASP][Geometric][Bimetallic][Surface]
- K. Reuter and M. Scheffler, Phys. Rev. B65, 035406(2002)[Wien97][Composition][Stability][Surface]
- V. I. Gavrilenko and R. Q. Wu, Phys. Rev. B65, 035405(2002)[film-FLAPW][SHG][Surface]
- T. Albaret, F. Finocchi, C. Noguera and A. De Vita, Phys. Rev. B65, 035402(2002)[Surface reduction][Adsorption]
- H. M. Tütüncü and G. P. Srivastava, Phys. Rev. B65, 035319(2002)[Vibrational][Surface]
- M. Jain, V. V. Godlevsky, J. J. Derby and J. R. Chelikowsky, Phys. Rev. B65, 035212(2002)[PDFM][Liquid]
- S. Gundel and W. Faschinger, Phys. Rev. B65, 035208(2002)[fhi96md][p-type doping]
- M. A. Monge, M. Biasini, G. Ferro, M. Gemmi, G. Satta, S. Massidda, P. Lejay and A. Continenza, Phys. Rev. B65, 035114(2002)[Experiment][Theory][FLAPW][2D-ACAR][Fermi surface][Heavy-fermion][kondo temperature]
- M. Verstraete and X. Gonze, Phys. Rev. B65, 035111(2002)[Smearing scheme][Finite-temperature]
- I. Souza, N. Marzari and D. Vanderbilt, Phys. Rev. B65, 035109(2002)[Maximally localized Wannier function][Entangled energy band]
- H. Aoki, M. Koshino, D. Takeda, H. Morise and K. Kuroki, Phys. Rev. B65, 035102(2002)[Periodic curved surface][Topological band]
- G. Nicolay, F. Reinert, S. Hüfner and P. Blaha, Phys. Rev. B65, 033407(2002)[Experiment][Theory][Wien97][Photoemission][Spin-orbit splitting][L-gap surface state]
- M. C. Troparevsky, L. Kronik and J. R. Chelikowsky, Phys. Rev. B65, 033311(2002)[TDLDA][Absorption spectra][Cluster]
- O. Eriksson, M. Cahay and J. M. Wills, Phys. Rev. B65, 033304(2002)[FP-LMTO][NEA][Surface]
- T. M. Schmidt, R. H. Miwa, W. Orellana and H. Chacham, Phys. Rev. B65, 033205(2002)[SIESTA][Stacking fault][Doped]
- H. Iwata, U. Lindefelt, S. Öberg and P. R. Briddon, Phys. Rev. B65, 033203(2002)[Localized electronic state][Stacking fault]
- C. M. Fang, R. A. de Groot and G. A> Wiegers, Journal of Physics and Chemistry of Solids 63, 457(2002)[LSW][Low-temperature phase]
- T. E. Mosuang and J. E. Lowther, Journal of Physics and Chemistry of Solids 63, 363(2002)[Stability][Different hexagonal forms]
- P. Jungwirth and D. J. Tobias, J. Phys. Chem. A, 106, 379(2002)[CPMD][Anion][Cluster][Interface][Liquid][Solvent][Polarizability]
- J. A. Rodriguez, J. C. Hanson, A. I. Frenkel, J. Y. Kim and M. Perez, J. AM. CHEM. SOC. Vol. 124, No. 2, 346(2002)[Experiment][Theory][CASTEP][Reaction][Vacancy][Reduction]
- M. Pouchard, A. Villesuzanne and Jean-Pierre Doumerc, Journal of Solid State Chemistry 162, 282(2001)[CAESAR][Wien97][Spin state]
- A. Valcarcel, J. M. Ricart, A. Clotet, A. Markovits, C. Minot and F. Illas, J. Chem. Phys., Vol. 116, No. 3, 1165(2002)[Gaussian98][VASP][Bonding][Surface][Cluster]
- E. M. Müller, A. de Meijere and H. Grubmüller, J. Chem. Phys., Vol. 116, No. 3, 897(2002)[CPMD][Predicting][Unimolecular][Chemical flooding]
- J. W. Taylor, et al., Phys. Rev. B65, 024442(2002)[Experiment][Theory][KKR-CPA][Spin-polarized momentum density][Alloy]
- J. M. Pruneda, R. Robles, S. Bouarab, J. Ferrer and A. Vega, Phys. Rev. B65, 024440(2002)[TB-LMTO][Antiferromagnetic interlayer coupling][Sandwich][Multilayer]
- E. I. Isaev, L. V. Pourovskii, A. M. N. Niklasson, Yu. Kh. Vekilov, B. Johansson and I. A. Abrikosov, Phys. Rev. B65, 024435(2002)[TB-LMTO][Magnetic][Trilayer][Surface]
- A. K. Arzhnikov, L. V. Dobysheva, G. N. Konygin, E. V. Voronina and E. P. Yelsukov, Phys. Rev. B65, 024419(2002)[Experiment][Theory][Wien97][Hyperfine magnetic field][Disordered alloy]
- A. R. Merchant, D. R. Mckenzie and D. G. McCulloch, Phys. Rev. B65, 024208(2002)[CPMD][Amorphous]
- M. Krajci, J. Hafner and M. Mihalkovic, Phys. Rev. B65, 024205(2002)[VASP][TB-LMTO][Electronic transport][Quasiperiodic]
- Q. Zhang, F. Chen, N. Kioussis, S. G. Demon and H. B. Radousky, Phys. Rev. B65, 024108(2002)[CASTEP][Structural][Ferroelectric transition]
- P. T. Jochym and K. Parlinski, Phys. Rev. B65, 024106(2002)[CASTEP][Elastic][Phase stability][Pressure]
- C. Domain and C. S. Becquart, Phys. Rev. B65, 024103(2002)[VASP][EAM][Defect][Dilute alloy]
- I. I. Oleinik, E. Y. Tsymbal and D. G. Pettifor, Phys. Rev. B65, 020401(R)(2002)
- N. Vast, L. Reining, V. Olevano, P. Schattschnider and B. Jouffrey, Phys. Rev. Lett., Vol. 88, No. 3, 037601(2002)[Local field effect][EELS spectra]
- P. Kratzer and M. Scheffler, Phys. Rev. Lett., Vol. 88, No. 3, 036102(2002)[DFT][kMC][Reaction-limited island][MBE]
- L. T. Kong, J. B. Liu and B. X. Liu, Journal of the Physical Society of Japan, Vo. 71, No. 1, 141(2002)[VASP][Predict][Non-equilibrium solid phase][Immiscible]
- H. Shishido, et al., Journal of the Physical Society of Japan, Vo. 71, No. 1, 162(2002)[Experiment][Theory][FLAPW][dHvA][Fermi surface][Magnetic][Superconducting]
- E. Tsuchida and K. Terakura, Journal of the Physical Society of Japan, Vo. 71, No. 1, 179(2002)[Acceleration][PAO][FEMTECK]
- E. Tsuchida, Journal of the Physical Society of Japan, Vo. 71, No. 1, 197(2002)[Efficient algorithm][FEM][Quasi-Newton][BFGS]
- F. Ishii and T. Oguchi, Journal of the Physical Society of Japan, Vo. 71, No. 1, 336(2002)[FLAPW][Spontaneous polarization][Phase stabilit][Ferroelectric]
- S. Narasimhan, Surface Science 496, 331(2002)[fhi96md][Lattice dynamics]
- X. Sha and B. Jackson, Surface Science 496, 318(2002)[VASP][Energetics]
- C. J. Zhang, M. Lynch and P. Hu, Surface Science 496, 221(2002)[Stepwise][Reaction][Synthesis]
- P. Broqvist, I. Panas, E. Fridell and H. Persson, J. Phys. Chem. B, 106, 137(2002)[CASTEP][Storage][Two channel scenario]
- C. Manca, C. Martin, A. Allouche and P. Roubin, J. Phys. Chem. B, 105, 12861(2001)[Experiment][Theory][CRYSTAL92][EMBED93][CASTEP][Adsorption]
- B. Winkler and V. Milman, Solid State Communications 121, 155(2002)[CASTEP][Polymorphism]
- S. Elgazzar, P. M. Oppeneer, S.-L. Drechsler, R. Hayn and H. Rosner, Solid State Communications 121, 99(2002)[ASW][dHvA data][Plasma frequency]
- J. Gottschalck and B. Hammer, J. Chem. Phys., Vol. 116, No. 2, 784(2002)[Adsorption]
- W. Langel, Surface Science 496, 141(2002)[CPMD][Dissociation]
- S. Letardi, M. Celino, F. Cleri and V. Rosato, Surface Science 496, 33(2002)[LauTREC][Adsorption][Stone-Wales defect]
- K. H. Hansen, Z. Sljivancanin, B. Hammer, E. Laegsgaard, F. Besenbacher and I. Stensgaard, Surface Science 496, 1(2002)[STM][Ordered structure]
- Z. Yang and R. Wu, Surface Science 496, L23(2002)[FLAPW][Intermixing][Interface][Magnetic]
- R. M. Lynden-Bell, L. D. Site and A. Alavi, Surface Science 496, L1(2002)[FEMD][Adsorbed][Layer]
- A. Vernes, P. Weinberger, C. Blaas, P. Mohn, L. Szunyogh, P. M. Levy and C. Sommers, Philosophical Magazine B, Vol. 82, No. 1, 85(2002)[screened KKR][Magnetic][Interlayer exchange coupling][Electric transport]
- G. Carlot and D. Davesne, Philosophical Magazine B, Vol. 82, No. 1, 73(2002)[FHI98MD][Energetically favourable site]
- Q. M. Hu, D. S. Xu and D. Li, Philosophical Magazine A, Vol. 81, No. 12, 2809(2001)[LMTO-ASA][Solute-vacancy interaction][Creep]
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