Simple List of New Papers of Band Calculations(2006) [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][2005][2004][2003][2002][2001][2000][1999][1997-1998]
- G. S. Shafai, et. al., J. CHem. Phys., Vol. 126, No. 1, 014704(2007)[VASP][Interaction][Small][Cluster]
- G. Chen and Y. Kawazoe, J. Chem. Phys., Vol. 126, No. 1, 014703(2007)[VASP][Structural][Cluster]
- S. Ostanin, et. al., Phys. Rev. Lett., Vol. 98, No. 1, 016101(2007)[KKR-CPA][Stabilized][Imitation][New potential High-Tc ferromagnetic spintronics]
- S. Chen, X. G. Gong and S. Wei, Phys. Rev. Lett., Vol. 98, No. 1, 015502(2007)[ABINIT][Superhard pseudocubic][Superlattice]
- S. Yang, J. M. Phillips and L. Ouyang, Phys. Rev. B74, 245424(2006)[VASP-PAW][Geometric][Supported]
- P. V. Avramov, et. al., Phys. Rev. B74, 245417(2006)[VASP][Band-gap unification][Partially][Substituted single-wall][Nanotube]
- M. Lee, et. al., Phys. Rev. B74, 245412(2006)[Geometry][Thermodynamics][Pure][Doped]Cluster]
- Y. Yang, S. Meng and E. G. Wang, Phys. Rev. B74, 245409(2006)[VASP][Adsorption][Surface]
- J. Sun, et. al., Phys. Rev. B74, 245406(2006)[Experiment][Theory][FLEUR][Structural determination][Semimetal surface][LEED analysis]
- B. K. Agrawal, et. al., Phys. Rev. B74, 245405(2006)[ABINIT][Structural][Optical][Ultrathin][Nanowire]
- A. Chakrabarti, P. Kratzer and M. Scheffler, Phys. Rev. B74, 245328(2006)[Surface reconstruction][Atomic ordering][Film]
- E. Choi, J. Kang and K. J. Chang, Phys. Rev. B74, 245218(2006)[Energetics][Doped]
- F. Schmid, et. al., Phys. Rev. B74, 245212(2006)[Experiment][Theory][FHI96SPIN][Deactivation][Donor]
- L. Yang, et. al., Phys. Rev. B74, 245209(2006)[Experiment][Theory][VASP-PAW][WIEN2k][Pressure-induced phase transformation]
- A. Qteish, et. al., Phys. Rev. B74, 245208(2006)[SPHInX][OEPx(cLDA)][GW][Band gap][Effective mass][Deformation potential]
- E. Roman, et. al., Phys. Rev. B74, 245204(2006)[ABINIT][Nonlinear optics][Terahertz regime]
- O. Prytz, O. M. Lovvik and J. Tafto, Phys. Rev. B74, 245109(2006)[Experiment][Theory][VASP][Dielectric function][EELS]
- J. L. Xu and M. van Schilfgaarde, Phys. Rev. B74, 241304(R)(2006)[optimally designed digitally doped]
- C. Diaz, A. Perrier and G. J. Kroes, Chemical Physics Letters 434, 231(2007)[DACAPO][Associative desorption][Surface]
- F. Marinelli, A. Jelea and A. Allouche, Surface Science 601, 578(2007)[PWSCF][Interaction]
- H. Perron, et. al., Surface Science 601, 518(2007)[Experiment][Theory][VASP-PAW][Sorption][XPS]
- A. H. Zhang, J. Zhu and W. H. Duan, Surface Science 601, 475(2007)[VASP-PAW][Modified][Surface]
- F. Qin, et. al., Surface Science 601, 376(2007)[Experiment][Theory][VASP-PAW][Segregation][Clean surface]
- P. Crawford and P. Hu, Surface Science 601, 341(2007)[CASTEP][Dissociation][Molecularly adsorbed][Reaction barrier][Reaction enthalpy]
- C, J. Fennie and K. M. Rabe, Phys. Rev. Lett., Vol. 97, No. 26, 267602(2006)[VASP-PAW][GGA+U][Magnetic and electric phase control][Epitaxial]
- F. Bruneval, et. al., Phys. Rev. Lett., Vol. 97, No. 26, 267601(2006)[GW][Exchange and correlation effects][Excitation]
- L. Tsetseris and S. T. Pantelides, Phys. Rev. Lett., Vol. 97, No. 26, 266805(2006)[VASP][Encapsulation][Floating][Nanotube]
- X. Wan, Q. Yin and S. Y. Savrasov, Phys. Rev. Lett., Vol. 97, No. 26, 266403(2006)[FP-LMTO][LDA+U][LDA+DMFT][CED][Magnetic exchange interaction][Mott-Hubbard system]
- A. N. Kolmogorov and S. Curtarolo, Phys. Rev. B74, 224507(2006)[VASP-PAW][Stability]
- P. Ravindran, et. al., Phys. Rev. B74, 224412(2006)[VASP-PAW][Magnetoelectric]
- A. Hermann, B. Vest and P. Schwerdtfeger, Phys. Rev. B74, 224402(2006)[VASP-PAW][Structural][Magnetic]
- X. Hao, et. al., Phys. Rev. B74, 224112(2006)[CASTEP][Low-compressibility][Hard material][Prediction]
- Y. Jiang, J. R. Smith and A. G. Evans, Phys. Rev. B74, 224110(2006)[VASP][Temperature dependence][Activity][Dilute][Solid solution]
- K. Umemoto and R. M. Wentzcovitch, Phys. Rev. B74, 224105(2006)[Quantum-ESPRESSO][Potential ultrahigh pressure polymorphs]
- A. Filippetti and V. Fiorentini, Phys. Rev. B74, 220401(R)(2006)[pseudo-SIC][Double-exchange driven ferromagnetic metal-paramagnetic insulator transition][Doped]
- E. S. Zijlstra, L. L. Tatarinova and M. E. Garcia, Phys. Rev. B74, 220301(R)(2006)[WIEN2k][Laser-induced phonon-phonon interaction]
- C. Yang, J. Zhao and J. P. Lu, Phys. Rev. B74, 235445(2006)[VASP-PAW][Nanocable][Wire][Sheath]
- K. Meinel, et. al., Phys. Rev. B74, 235444(2006)[Experiment][Theory][VASP][Surface][Interface][Epitaxial][Film]
- D. Cakir, et. al., Phys. Rev. B74, 235433(2006)[VASP][Mechanical][Nanowire]
- M. Palummo, et. al., Phys. Rev. B74, 235431(2006)[ABINIT][BSE][EXC][SELF][Many-body effect][EELS][Surface]
- A. Kiejna, Phys. Rev. B74, 235429(2006)[VASP][Comparative][Adsorption][Surface]
- A. Allouche and Y. Ferro, Phys. Rev. B74, 235426(2006)[Quantum-ESPRESSO]
- G. W. Peng, et. al., Phys. Rev. B74, 235416(2006)[VASP][Structural][Nanotube][Surface]
- I. Vilfan and D. Mihailovic, Phys. Rev. B74, 235411(2006)[WIEN2k][Nonlinear elastic][Nanowire]
- M. Preuss, et. al., Phys. Rev. B74, 235406(2006)[Experiment][Theory][VASP-PAW][Clean][Functionalized][Terminated][Surface][Geometry][Energetics][LEED][XPS]
- M. S. Miao and W. R. L. Lambrecht, Phys. Rev. B74, 235218(2006)[FP-LMTO][Magnetic][Doped]
- J. Sjakste, V. Tyuterev and N. Vast, Phys. Rev. B74, 235216(2006)[ESPRESSO][Gamma-X intervalley scattering][Pressure]
- A. F. Wright and N. A. Modine, Phys. Rev. B74, 235209(2006)[Socorro][UBC][LMCC][Circumventing the Coulomb divergence][Supercell][Charged point defect]
- D. Iusan, B. Sanyal and O. Eriksson, Phys. Rev. B74, 235208(2006)[KKR-ASA][CPA][Magnetism][Doped][With and without defects]
- J. Chen, et. al., Phys. Rev. B74, 235207(2006)[VASP][Vacancy-enhanced ferromagnetism][Doped]
- S. M.-M. Dubois, et. al., Phys. Rev. B74, 235203(2006)[ABINIT][Ideal strength]
- U. Mizutani, et. al., Phys. Rev. B74, 235119(2006)[FLAPW][LMTO-ASA][Mediated resonance effect][Phase stability]
- K. Nakamura, et. al., Phys. Rev. B74, 235113(2006)[TAPP][Effective onsite Coulomb interaction][Constrained LDA approach][Maximally localized Wannier function]
- R. C. Rai, et. al., Phys. Rev. B74, 235101(2006)[Experiment][Theory][WIEN2k][Optical][Magnetic-field-induced phase transition][Ferroelectric]
- C. Moon, et. al., Phys. Rev. B74, 233202(2006)[VASP][Band-gap bowing coefficient][Large size-mismatched][Alloy]
- X. Du, et. al., Phys. Rev. B74, 233201(2006)[VASP-PAW][Magnetic][Doped]
- T. Roman, et. al., Carbon 45, 203(2007)[DACAPO][Pairing]
- Y. Zhu, et. al., Carbon 45, 21(2007)[PAW][CI-NEB][Diffusion][Growth][Fishbone-type][Nanofiber]
- R. Bulanek, et. al., Phys. Chem. Chem. Phys., 8, 5535(2006)[Experiment][Theory][VASP-PAW][TurboMol][Site-specificity][Complex]
- W. Yim, et. al,, J. Phys. Chem. C, 111, 445(2007)[Experiment][Theory][VASP-PAW][Universal phenomena][Adsorption][Surface][Low-coordinated site]
- R. B. Getman and W. F. Schneider, J. Phys. Chem. C, 111, 389(2007)[VASP-PAW][Characterization][Multiple adsorption modes][Surface]
- S. H. Jang, S. Jeong and J. R. Hahn, J. Phys. Chem. C, 111, 340(2007)[Experiment][Theory][VASP][STM][Adsorption structure][Surface]
- D. M. Aruguete, et. al., J. Phys. Chem. C, 111, 75(2007)[Experiment][Theory][Qbox][ABINIT][Surface structure][Nanorod][Revealed][X-ray absorption fine structure measurement]
- J. S. Kim, et. al., Phys. Rev. B74, 214513(2006)[Experiment][Theory][PWSCF][Effect of pressure][Superconducting][Intercalated]
- L. M. Sandratskii and E. Sasioglu, Phys. Rev. B74, 214422(2006)[ASW][Unusual sequence][Phase transition]
- J. Graetz, et. al., Phys. Rev. B74, 214114(2006)[Experiment][Theory][CASTEP][Pressure-induced structural and electronic changes]
- Y. Cai, et. al., Phys. Rev. B74, 214112(2006)[CASTEP][Structural stability][Phase-transition mechanism]
- X. Sha and R. E. Cohen, Phys. Rev. B74, 214111(2006)[FP-LMTO][Thermoelasticity][Pressure]
- B. S. Thomas, N. A. Marks and P. Harrowell, Phys. Rev. B74, 214109(2006)[VASP-PAW][Inversion of defect interaction][Ordering]
- D. Koudela, et. al., Phys. Rev. B74, 214103(2006)[FPLO][Lifshitz transition][Elastic][Pressure]
- A. B. Belonoshko, et. al., Phys. Rev. B74, 214102(2006)[VASP-PAW][Stability][bct phase][High pressure][Ground-state energy][Phonon spectra]
- H. M. Tütüncü, et. al., Phys. Rev. B74, 212506(2006)[PWSCF][Phonon][Anomalous]
- M. Ross, L. H. Yang and W.-C. Pilgrim, Phys. Rev. B74, 212302(2006)[Liquid][Critical density]
- M. Du, et. al., Phys. Rev. Lett., Vol. 97, No. 25, 256602(2006)[VASP][Bistability-mediated carrier recombination][Light-induced][Complex]
- I. Arvidsson and K. Larsson, Diamond and Related Materials 16, 131(2007)[CASTEP][Adsorption][Surface]
- H. Ruuska and K. Larsson, Diamond and Related Materials 16, 118(2007)[CASTEP][Surface reactivity]
- B. R. Wu, Diamond and Related Materials 16, 21(2007)[Structural][Vibration][6H]
- R. Meyer, et. al., Surface Science 601, 134(2007)[VASP][Adsorption][Diffusion]
- P. Blonski and A. Kiejna, Surface Science 601, 123(2007)[VASP][Structural][Magnetic]
- O. Gourdon, et. al., Inorg Chem. 46, 251(2007)[Experiment][Theory][TB-LMTO-ASA][COHP][Atomic distribution][Structural]
- J. Zhu, et. al., Inorg. Chem. 46, 208(2007)@Experiment][Theory][CASTEP][Synthesis][Optical][Layered][1D][Chain]
- C. Hwang, J. Chem. Phys., Vol. 125, No. 22, 226101(2006)[VASP][Self-diffusion constant][Classical rate theory]
- P. P. Singh, Phys. Rev. Lett., Vol. 97, No. 24, 247002(2006)[FP-LMTO][PWSCF][E2g][Other modes][Effect of pressure][Electron-phonon interaction]
- J. Feng, et. al., Phys. Rev. Lett., Vol. 97, No. 24, 246102(2006)[VASP][Interface][Alloy][Complex structure][Thermodynamics]
- O. Delaire and B. Fultz, Phys. Rev. Lett., Vol. 97, No. 24, 245701(2006)[Experiment][Theory][WIEN2k][VASP-PAW][Charge redistribution][Phonon entropy][Alloy]
- M. Walter and H. Häkkinen, Phys. Chem. Chem. Phys., 8, 5407(2006)[BO-MD][Hollow tetrahedral cage][Dianion][Robust backbone][Tuneable sub-nanometer][Reduction agent][Endhedral doping]
- S. F. Parker, et. al., Inorg. Chem. 45, 10951(2006)[Experiment][Theory][CASTEP][Spectroscopic][Characterization][Ion]
- M. Ryazanov, A. Simon and H. Mattausch, Inorg. Chem. 45, 10728(2006)[Experiment][Theory][TB-LMTO][COHP][New layered][Unusual electrical property]
- A. Klaveness, et. al., Inorg. Chem. 45, 10698(2006)[VASP-PAW][Gaussian03][Coordination preference]
- S. Livraghi, et. al., J. AM. CHEM. SOC., 128, 15666(2006)[Experiment][Theory][PWSCF][Origin of photoactivity][Doped][Visible light]
- M. Boero, et. al., J. AM. CHEM. SOC., 128, 16798(2006)[QM/MM][CPMD][Insight][Dissociation][Joint catalytic role][Metal cation][Reaction]
- K. R. Harikumar, et. al., J. AM. CHEM. SOC., 128, 16791(2006)[Experiment][Theory][VASP][STM][Electronic switching][Single][Atom][Molecular field]
- M. M. Sadek and L. Wang, J. Phys. Chem. A, 110, 14036(2006)[VASP-PAW][Effect of adsorption site, size and composition][Bimetallic cluster][Frequency]
- C. S. Cucinotta, et. al., J. Phys. Chem. A, 110, 14013(2006)[Gaussian03][CPMD][Rearrangement reaction][Intramolecular][Scrambling process]
- P. Crawford and P. Hu, J. Phys. Chem. B, 110, 24929(2006)[CASTEP][Importance of electronegativity difference][Surface structure][Molecular dissociation]
- N. E. Singh-Miller, D. A. Scherlis and N. Marzari, J. Phys. Chem. B, 110, 24822(2006)[Gaussian03][Quantum-ESPRESSO][Effect of couterion][Interaction][Charged]
- C. Melis, et. al., J. Phys. Chem. B, 110, 26313(2006)[CPMD][Exploring the binding][Receptor]
- S. Tao, G. Wang and X. Bu, J. Phys. Chem. B, 110, 26045(2006)[STATE][ANEBA][Effect of pre-covered][Reaction][Surface]
- J. Liu and Q. Ge, J. Phys. Chem. B, 110, 25863(2006)[VASP-PAW][Interaction][Doped][Surface][Energetics]
- A. Tilocca and N. H. de Leeuw, J. Phys. Chem. B, 110, 25810(2006)[CPMD][Bioactive][Glass]
- Z. Zhou, et. al., J. Phys. Chem. B, 110, 25678(2006)[VASP][Nanotube]
- L. Zhang, et. al., Phys. Rev. B74, 184519(2006)[WIEN2k][Quantum-ESPRESSO][CASTEP][Pressure-induced enhancement of electron-phonon coupling][Superconducting]
- T. Andersen and W. Hübner, Phys. Rev. B74, 184415(2006)[WIEN2k][Substrate effect][Surface magnetism]
- B. Sanyal, O. Eriksson and C. Aron, Phys. Rev. B74, 184401(2006)[KKR-ASA][CPA][Volume-dependent exchange interaction][Noncollinear magnetism]
- K. Parlinski, Phys. Rev. B74, 184309(2006)[VASP][Surface phonon][Filling slab approach]
- J. Pellicer-Porres, et. al., Phys. Rev. B74, 184301(2006)[Experiment][Theory][ABINIT][Pressure and temperature dependence][Lattice dynamics][Raman scattering]
- P. X. Xu and K. Xia, Phys. Rev. B74, 184206(2006)[TB-LMTO][CPA][Alloy resistivity][Lattice-matched][Lattice-mismatched][Metal pair][Local-impurity-induced distortion]
- G. Zhao, et. al., Phys. Rev. B74, 184202(2006)[VASP-PAW][Structural change][Liquid][Alloy]
- Z. Lodziana and J. Piechota, Phys. Rev. B74, 184117(2006)[VASP-PAW][Thermodynamical][Point defect][Vacancy diffusion]
- G. Hug, Phys. Rev. B74, 184113(2006)[WIEN2k][Composition gap][Ternary]
- W. Zhou and T. Yildirim, Phys. Rev. B74, 180301(R)(2006)[PWSCF][Lattice dynamics][Metal-organic framework][Neutron inelastic scattering]
- E. Bousquet and P. Ghosez, Phys. Rev. B74, 180101(R)(2006)[ABINIT][Hydrostatic pressure]
- X. Yang and J. Ni, Phys. Rev. B74, 195437(2006)[VASP][Covergae][Single-walled][Nanotube][Dependence on nanotube size][Temperature][Pressure]
- L. Niebergall, et. al., Phys. Rev. B74, 195436(2006)[KKR][Electron confinement][Vacancy island]
- S. Wang, et. al., Phys. Rev. B74, 195430(2006)[Real-space][Resonant coupling][Negative differential resistance]
- O. Andreyev, et. al., Phys. Rev. B74, 195416(2006)[Experiment][Theory][FLEUR][Spin-resolved two-photon photoemission][Surface resonance state]
- E. Kikuchi, S. Ishii and K. Ohno, Phys. Rev. B74, 195410(2006)[Gaussian03][Mixed basis][GW][Quasiparticle enery][Cluster]
- G. Ouyang, X. Tan and G. Yang, Phys. Rev. B74, 195408(2006)[FP-KKR][Thermodynamic model][Surface energy][Nanocrystal]
- M. Sternik, K. Parlinski and J. Korecki, Phys. Rev. B74, 195405(2006)[VASP-PAW][Multilayer]
- D. L. Irving, S. B. Sinnott and R. L. Wood, Phys. Rev. B74, 195403(2006)[CASTEP][Relative stability][Multilayer]
- M. Ropo, Phys. Rev. B74, 195401(2006)[FCD-EMTO][CPA][Geometric dependence][Surface segregation]
- G. W. Peng, et. al., Phys. Rev. B74, 195335(2006)[VASP][NEB][Adsorption][Diffusion][Surface]
- Q. Sun, et. al., Phys. Rev. B74, 195317(2006)[Quantum-ESPRESSO][Adsorption][Incorporation][Irradiated][Surface]
- H. F. Wilson, et. al., Phys. Rev. B74, 195310(2006)[CPMD][Thermal dissociation][Desorption][Reinterpretation of spectroscopic data]
- O. Rubel, et. al., Phys. Rev. B74, 195206(2006)[Experiment][Theory][Annealing-induced SRO order effect][Alloy]
- S. A. Harrison, T. F. Edgar and G. S. Hwang, Phys. Rev. B74, 195202(2006)[VASP][NEB][Interstitial-mediated mechanism][Diffusion]
- A. Togo, et. al., Phys. Rev. B74, 195128(2006)[VASP-PAW][Native defect]
- Y. Song and Z. X. Guo, Phys. Rev. B74, 195120(2006)[WIEN2k][Stability][Bonding][Storage]
- X. Wang, et. al., Phys. Rev. B74, 195118(2006)[PWSCF][Anomalous Hall conductivity][Wannier interpolation]
- H. Jeng, G. Y. Guo and D. J. Huang, Phys. Rev. B74, 195115(2006)[VASP][Charge-orbital ordering][Low^temperature structure][GGA+U]
- X. Ren, et. al., Phys. Rev. B74, 195114(2006)[LMTO][LDA+DMFT][Electronic spectrum]
- R/ Caracas and X. Gonze, Phys. Rev. B74, 195111(2006)[ABINIT][High-temperature phase]
- D. Kasinathan, et. al., Phys. Rev. B74, 195110(2006)[LDA+U][SIC][HSE][Mott transition][Pressure][Correlated band theory]
- M. Magnuson, et. al., Phys. Rev. B74, 195108(2006)[Experiment][Theory][WIEN2k][FP-LMTO][Chemical bonding][Soft x-ray emission spectroscopy]
- D. Kashinathan and D. J. Singh, Phys. Rev. B74, 195106(2006)[WIEN2k][Doped][Supercell]
- A. J. Du, S. C. Smith and G. Q. Lu, Phys. Rev. B74, 193405(2006)[CPMD][Charge in destabilizing]Complex anion][Storage application]
- C. Eames, et. al., Phys. Rev. B74, 193318(2006)[Experiment][Theory][CASTEP][STM][Nanowire][Surface]
- C. Sevik and C. Bulutay, Phys. Rev. B74, 193201(2006)[ABINIT][High dielectric constant][Wide band gap][Ordered ternary alloy]
- J. Sun, et. al., Phys. Rev. B74, 193101(2006)[PWSCF][Infrared][Raman spectra]
- S. Olivier, et. al., Surface Science 600, 5131(2006)[PWSCF][Influence of surface stress][Missing row reconstruction]
- M. Nolan and S. D. Elliott, Phys. Chem. Chem. Phys., 8, 5350(2006)[VASP-PAW][LDA+U][p-type conduction mechanism]
- C. Ruberto, A. Vojvodic and B. I. Lundqvist, Solid State Communications 141, 48(2007)[DACAPO][Chemisorption][Surface]
- R. Spezia, et. al., J. Phys. Chem. A, 110, 13081(2006)[Experiment][Theory][CPMD][EXAFS data analysis][Aqueous]
- C. M. Wei, C. Cheng and C. M. Chang, J. Phys. Chem. B, 110, 24642(2006)[VASP-PAW][Transition][Icosahedral][Cuboctahedral][Nanocluster]
- X. Lin, et. al., J. Phys. Chem. B, 110, 24629(2006)[Experiment][Theory][TB-LMTO][Photocatalytic activity]
- P. Cabrera-Sanfelix, et. al., J. Phys. Chem. B, 110, 24559(2006)[VASP-PAW][Adsorption][Diffusion][Surface]
- C. G. Sonwane, J. Wilcox and Yi H. Ma, J. Phys. Chem. B, 110, 24549(2006)[VASP][Solubility][Binary alloy]
- J. C. Wojdel and S. T. Bromley, J. Phys. Chem. B, 110, 24294(2006)[DACAPO][Band gap variation][Cation-induced structural distortion]
- J. Braun, et. al., Phys. Rev. Lett., Vol. 97, No. 22, 227601(2006)[SPRKKR][Spectral function][Ferromagnetic][Self-consistent LSDA+DMFT][Photoemission]
- D. Waldron, et. al., Phys. Rev. Lett., Vol. 97, No. 22, 226802(2006)[NEGF-DFT][WIEN2k][Tunnel magnetoresistance][Trilayer]
- M. Hedström, et. al., Phys. Rev. Lett., Vol. 97, No. 22, 226401(2006)[G0W0][Quasiparticle correction][Anion vacancy][Surface]
- D. Torres, et. al., Phys. Rev. Lett., Vol. 97, No. 22, 226103(2006)[VASP-PAW][Evidence][Formation][Different energetically similar atomic structure][Surface]
- E. Durgun, et. al., Phys. Rev. Lett., Vol. 97, No. 22, 226102(2006)[PWSCF][Complex][High-capacity][Storage media]
- M. Lindenblatt and E. Pehlke, Phys. Rev. Lett., Vol. 97, No. 21, 216101(2006)[TDDFT][Spin transition][Chemisorption][Surface]
- A. Dewaele, et. al., Phys. Rev. Lett., Vol. 97, No. 21, 215504(2006)[ABINIT-PAW][Quasihydrostatic EOS][High pressure]
- A. T. N'Diaye, et. al., Phys. Rev. Lett., Vol. 97, No. 21, 215501(2006)[Experiment][Theory][VASP][STM][2D][Cluster lattice][Moire][Surface]
- Z. Szotek, et. al., Phys. Rev. B74, 174431(2006)[SIC-LSD][LMTO-ASA][Normal and inverse spinel]
- A. Bala, T. Nautiyal and K. S. Kim, Phys. Rev. B74, 174429(2006)[WIEN2k][Effect of dimensionality]
- A. Bergman, et. al., Phys. Rev. B74, 174409(2006)[RS-LMTO-ASA][Magnetic][Superlattice]
- B. Yu. Yavorsky and I. Mertig, Phys. Rev. B74, 174402(2006)[(s)-KKR][Noncollinear interface magnetism][Ballistic transport][Tunnel junction]
- J. Lazewski, et. al., Phys. Rev. B74, 174304(2006)[VASP-PAW][Influence of local electron interactions][Phonon spectrum]
- Y. Cai, et. al., Phys. Rev. B74, 174301(2006)[CASTEP][Vibrational][Dielectric]
- K. Yuge, et. al., Phys. Rev. B74, 174202(2006)[VASP-PAW][Bulk ordering][Surface segregation][Binary alloy]
- R. Arroyave and Z. Liu, Phys. Rev. B74, 174118(2006)[VASP-PAW][Intermetallic][Ternary][Structural][Vibrational][Thermodynamic]
- T. Liao, J. Wang and Y. Zhou, Phys. Rev. B74, 174112(2006)[CASTEP][Atomistic deformation mode][Intrinsic brittleness]
- Y. Umeno, et. al., Phys. Rev. B74, 174111(2006)[VASP-PAW][Strain effect][Ferroelectricity][Surface]
- D. Music and J. M. Schneider, Phys. Rev. B74, 174110(2006)[VASP][Effect of transition metal additives][Elastic]
- C. L. Fu and M. Krcmar, Phys. Rev. B74, 174108(2006)[FLAPW][Structural][Defect][Mechanical][Alloy]
- Bo Liu, Z. Qi and C. Shi, Phys. Rev. B74, 174101(2006)[ABINIT][Intrinsic defect]
- A. A. Araujo, B. Laks and P. C. de Camargo, Phys. Rev. B74, 172411(2006)[WIEN2k][Ferromagnetic state][Ultrathin][Film][Thickness][Lattice distortion][Half-metallic contribution]
- J. Hong, Phys. Rev. B74, 172408(2006)[FLAPW][Thickness-dependent magnetic anisotropy][Ultrathin][Film]
- M. Nakao, Phys. Rev. B74, 172404(2006)[GBOM][WIEN2k][Tetrahedrally coordinated][Half-metallic antiferromagnet]
- A. Rodriguez-Prieto, et. al., Phys. Rev. B74, 172104(2006)[VASP-PAW][PWSCF][Complexity][Fermi surface deformation][Compressed]
- H. C. Choi, J. H. Shim and B. I. Min, Phys. Rev. B74, 172103(2006)[FLAPW][Magnetic][Spinel][High pressure]
- F. J. Ribeiro, et. al., Phys. Rev. B74, 172101(2006)[Hypothetical hard structure][Cubic symmetry]
- T. Suzuki, D. C. Sorescu and J. T. Yates Jr., Surface Science 600, 5092(2006)[Experiment][Theory][VASP][STM][Chemisorption]
- N. Bonini, et. al., Surface Science 600, 5074(2006)[PWSCF][Dynamics][Missing-row reconstruction]
- J. E. Klepeis, J. Mater. Res., Vol. 21, No. 12, 2979(2006)[Review][Introduction to first-principles electronic structure methods]
- S. Mehta, G. D. Price and D. Alfe, J. Chem. Phys., Vol. 125, No. 19, 194507(2006)[VASP-PAW][Thermodynamics][Phase diagram][Comparison of the LDA and GGA]
- P. Moras, et. al., Phys. Rev. Lett., Vol. 97, No. 20, 206802(2006)[Experiment][Theory][FLEUR][Probing quasiparticle state][Disparate periodic potential]
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- Z. Yang, T. K. Woo and K. Hermansson, Surface Science 600, 4953(2006)[VASP-PAW][Adsorption][Unreduced and reduced]
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- Z. Qu and G. Kroes, J. Phys. Chem. B, 110, 23306(2006)[DACAPO][Adsorption][Surface]
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- K. Spivey, J. I. Williams and L. Wang, Chemical Physics Letters 432, 163(2006)[VASP-PAW][Cluster][Ligand effect]
- S. Saito, et. al., Chemical Physics Letters 432, 157(2006)[VASP-PAW][Gaussian03][Far-infrared absorption spectrum]
- M. Kauffmann, et. al., Chemical Physics Letters 432, 88(2006)[Experiment][Theory][VASP][3D-magnetic ordering][Neutron diffraction analysis]
- C. Yu, et. al., Solid State Communications 140, 538(2006)[CASTEP][Pressure induced transition]
- X. Dai, et. al., Solid State Communications 140, 533(2006)[Experiment][Theory][FLAPW][Structural][Transport][Magnetic]
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- P. Ganesh and M. Widom, Phys. Rev. B74, 134205(2006)[VASP-PAW][Signature][Nearly icosahedral structure][Liquid][Supercooled liquid]
- C. L. Freeman, N. L. Allan and W. van Westrenen, Phys. Rev. B74, 134203(2006)[CASTEP][Local cation environments][Solid solution]
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- T. Mueller and G. Ceder, Phys. Rev. B74, 134104(2006)[VASP-PAW][ABINIT][Effective interaction][Bond orientation]
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- D. Torumba, et. al., Phys. Rev. B74, 144304(2006)[WIEN2k][Temperature dependence of the EFG]
- B. Kolb, et. al., Phys. Rev. B74, 144206(2006)[VASP-PAW][Ordering tendency][Binary alloy]
- K. Tarafder, et. al., Phys. Rev. B74, 144204(2006)[TB-LMTO-ASR][Effect of SRO][Optical][Alloy][Augmented space approach]
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- S. Chadov, et. al., Phys. Rev. B74, 140411(R)(2006)[KKR][LMTO][DMFT][Influence of correlation effects][Magneto-optical][Half-metallic ferromagnet]
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- T. Vegge, Phys. Chem. Chem. Phys., 8, 4853(2006)[DACAPO][Equilibrium structure][Catalyzed][Desorption][Nanoparticle]
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- K. Akola and H. Häkkinen, Phys. Rev. B74, 165404(2006)[CPMD][Cluster][Surface][Defect]
- F. Cinquini, et. al., Phys. Rev. B74, 165403(2006)[VASP-PAW][CRYSTAL03][Thin film][DFT+U][Hybrid functional]
- M. J. Harrison, et. al., Phys. Rev. B74, 165402(2006)[Experiment][Theory][CASTEP][Adsorbate-induced surface reconstruction][Surface-stress change]
- L. Segev, et. al., Phys. Rev. B74, 165323(2006)[Experiment][Theory][VASP][Bound][Monolayer]
- V. Caciuc, et. al., Phys. Rev. B74, 165318(2006)[PWSCF][Atomic-scale structure][Clean][Tip][Dynamic force microscopy]
- S. P. Beckman, J. Han and J. R. Chelikowsky, Phys. Rev. B74, 165314(2006)[Quantum confinement effect][Nanowire]
- H. Min, et. al., Phys. Rev. B74, 165310(2006)[TB model][VASP-PAW][Intrinsic and Rashba spin-orbit interactions][Sheet]
- R. N. Musin and X. Wang, Phys. Rev. B74, 165308(2006)[Quantum size effect][Core-shell structured][Nanowire]
- G. Zheng, et. al., Phys. Rev. B74, 165210(2006)[CASTEP][Lattice dynamics]
- V. Timoshevskii, et. al., Phys. Rev. B74, 165120(2006)[Experiment][Theory][ABINIT][WIEN2k][Optical transition][Alloy]
- I. Leonov, et. al., Phys. Rev. B74, 165117(2006)[LMTO][LDA+U][Charge-ordered][Optical][MOKE][XAS]
- A. F. Wright, Phys. Rev. B74, 165116(2006)[Socorro][VASP][Vacancy]
- R. Stadler and K. W. Jacobsen, Phys. Rev. B74, 161405(R)(2006)[DACAPO][Fermi level alignment][Molecular nanojunction][Charge transfer]
- M. Grüning, A. Marini and A. Rubio, Phys. Rev. B74, 161103(R)(2006)[ABINIT][CHSX+][OEP-KS][Spatial nonlocality][Band gap]
- F. Mehmood, et. al., Phys. Rev. B74, 155439(2006)[VASP][Energetics][Stepped][Kinked][Surface]
- C. Popa, et. al., Phys. Rev. B74, 155428(2006)[VASP][Reverse reaction][Surface]
- S. Blankenburg and W. G. Schmidt, Phys. Rev. B74, 155419(2006)[VASP-PAW][Adsorption]
- A. Y. Lozovoi, A. T. Paxton and M. W. Finnis, Phys. Rev. B74, 155416(2006)[FP-LMTO][Structural][Chemical embrittlement][Grain boundary][Impurity]
- A. Ouerghi, et. al., Phys. Rev. B74, 155412(2006)[Experiment][Theory][PWSCF][Surface reconstruction][Epitaxial][Film grown]
- S. D. Chakarova-Käck, et. al., Phys. Rev. B74, 155402(2006)[DACAPO][Adsorption][Surface][Van del Waals bond][
- L. Giacomazzi, P. Umari and A. Pasquarello, Phys. Rev. B74, 155208(2006)[QUANTUM-ESPRESSO][Vibrational spectra][Vitreous]
- S. Ahmad, et. al., Phys. Rev. B74, 155205(2006)[WIEN2k][VASP-PAW][Defect]
- G. E. Jellison, et. al., Phys. Rev. B74, 155130(2006)[WIEN2k][Optical function][Spectroscopic ellipsometry]
- L. Craco, S. Leoni and E. Müller-Hartmann, Phys. Rev. B74, 155128(2006)[LMTO-ASA][LDA+DMFT][Hidden orbital fluctuation][Solid solution]
- D. J. Singh, G. E. Jellison, Jr. and L. A. Boatner, Phys. Rev. B74, 155126(2006)[LAPW][Scintillator]
- K. Miwa, et. al., Phys. Rev. B74, 155122(2006)[Experiment][Theory][Thermodynamical stability]
- J. Böhlin, A. Hansson and S. Stafström, Phys. Rev. B74, 155111(2006)[VASP-PAW][Gaussian03][Neutral radical conductor]
- G. S. Karlberg, Phys. Rev. B74, 153414(2006)[VASP-PAW][Adsorption trend][Surface]
- C. Zhi, et. al., Phys. Rev. B74, 153413(2006)[Engineering][Nanotube][Covalent functionalization]
- M. J. Verstraete and X. Gonze, Phys. Rev. B74, 153408(2006)[ABINIT][Phonon band structure][Electron-phonon interaction][Metallic nanowire]
- Z. G. Mei, et. al., Phys. Rev. B74, 153202(2006)[VASP-PAW][Filling fraction limit]
- V. S. Stepanyuk, et. al., Phys. Rev. Lett., Vol. 97, No. 18, 186403(2006)[KKR][Adatom][Self-organization][Quantum confinement][Surface electron]
- I. M. Lane, et. al., Phys. Rev. Lett., Vol. 97, No. 18, 186105(2006)[Experiment][Theory][CASTEP][Real-time observation][Nonadiabatic surface dynamics][First picosecond][Dissociation]
- L. Hornekaer, et. al., Phys. Rev. Lett., Vol. 97, No. 18, 186102(2006)[Experiment][Theory][DACAPO][Clustering][Chemisorbed]Surface][Preferential sticking]
- M. Bevilacqua, et. al., Solid State Ionics 177, 2957(2006)[Experiment][Theory][Quantum-ESPRESSO][Influence of synthesis route][Morphology][Fuel cell][Cathode]
- X. Liu, et. al., J. Mater. Chem., 16, 4243(2006)[WIEN2k][Magnetoresistance mechanism]
- P. C. Rusu and G. Brocks, J. Phys. Chem. B, 110, 22628(2006)[VASP-PAW][Surface dipole][Work function]
- J. Ren, et. al., J. Phys. Chem. B, 110, 22563(2006)[DMol3][CASTEP][Adsorption][Activation][Surface]
- Y. Zhang, et. al., J. Phys. Chem. B, 110, 22462(2006)[VASP][CRYSTAL][Nanotube][Functionalized][Coexistence][Charge transfer][Radical transfer]
- L. Miao, et. al., J. Phys. Chem. B, 110, 22415(2006)[VASP][Interaction][Alloy][Chain-functionalized][Single walled][Nanotube]
- S. Ueda, et. al., J. Phys. Chem. B, 110, 22374(2006)[VASP][Dimensional dependence][Polymer]
- J. Du and L. R. Corrales, J. Phys. Chem. B, 110, 22346(2006)[VASP-PAW][Characterization][Structural][Crystalline]
- J. Q. Hou and H. S. Kang, J. Phys. Chem. A, 110, 12241(2006)[VASP-PAW][Chemical stability][Encapsulation]
- D. E. Jiang and E. A. Carter, J. Phys. Chem. B, 110, 22213(2006)[VASP-PAW][CI-NEB][Prediction][Highly activated state][Adsorbed][Bimetallic surface]
- M. A. Gülmen, A Sümer and A. E. Aksoylu, Surface Science 600, 4909(2006)[DMol3][CASTEP][Adsorption][Low-index]
- A. Bergman, et. al., Surface Science 600, 4838(2006)[RS-LMTO-ASA][Non-collinear magnetisation][Cluster][Supported]
- K. Niedfeldt, E. A. Carter and P. Nordlander, Surface Science 600, L291(2006)[CASTEP][Influence of surface band gap][Lifetime][Charge transfer state]
- N. Berdunov, et. al., Surface Science 600, L287(2006)[Experiment][Theory][CASTEP][Template][Self-assembling array][Metal nanocluster]
- B. Militzer, Phys. Rev. Lett., Vol. 97, No. 17, 175501(2006)[PIMC][EOS][CPMD][Shock compressed fluid]
- Y. Son, M. L. Cohen and S. G. Louie, Nature, Vol. 444, 16 November, 347(2006)[SIESTA][Half-metallic][Nanoribbon]
- A. B. Belonoshko, A. Rosengren and G. Hultquist, Surface Science 600, 4796(2006)[Experiment][Theory][VASP-PAW][Thermal regime][Passivative][Film formation][Corrosion][Melting]
- A. N. Caruso, et. al., J. Mater. Sci. 41, 6198(2006)[Experiment][Theory][VASP][Interface][Teminated][Molecule][Surface]
- E. Zurek, et. al., J. Phys. Chem. A, 110, 11995(2006)[CASTEP][GIPAW][NMR][Chemical shift][Small-to-medium-diameter infinite][Single-walled][Nanotube]
- J. Rossmeisl, et. al., J. Phys. Chem. B, 110, 21833(2006)[ASE][VASP][Phase diagram][Electrochemical][Reduction][Surface]
- Z. X. Guo, et. al., J. Phys. Chem. B, 110, 21803(2006)[CASTEP][Lattice dynamics][Chain][Inside][Nanotube]
- A. J. Du, et. al., J. Phys. Chem. B, 110, 21747(2006)[VASP][NEB][Adsorption][Doped][Surface]
- E. Spano, et. al., J. Phys. Chem. B, 110, 21651(2006)[Lewis acid][Formation][Reactivity][Aging][Intermediate]
- L. Truflandier, et. al., J. Phys. Chem. B, 110, 21403(2006)[CASTEP][GIPAW][EFG][NMR][Shielding tensor]
- F. Shimojo, et. al., Journal of the Physical Society of Japan, Vol. 75, No. 11, 114602(2006)[PAW][Static structure][Bonding][Molten]
- Md. M. Rahman, et. al., Journal of the Physical Society of Japan, Vol. 75, No. 11, 114714(2006)[DACAPO][Multiple-decked sandwich chain][Magnetic][Antiferromagnetic][Superexchange interaction]
- D. D. Klug, et. al., J. Chem. Phys., Vol. 125, No. 15, 154509(2006)[VASP-PAW][Bond dynamics][Fermi resonance][High pressure]
- H. Lee and M. E. Tuckerman, J. Chem. Phys., Vol. 125, No. 15, 154507(2006)[CPAIMD][DVR][Real-space][Liquid][Ambient temperature][Complete basis set limit]
- B. C. Wood and N. Marzari, Phys. Rev. Lett., Vol. 97, No. 16, 166401(2006)[Dynamical structure][Bonding][Thermodynamics][Superionic][Sublattice]
- T. Morishita, Phys. Rev. Lett., Vol. 97, No. 16, 165502(2006)[FPMD][LDL][HDL][Tetrahedral structure grow][Liquid][Supercooling]
- Special Issue on Advances in Computational Materials Science and Engineering IV, Materials Transactions, Vol. 47, No. 11, November 2006, Many papers for band calculations
- N. N. Nair, E. Schreiner and D. Marx, J. AM. CHEM. SOC., 128, 13815(2006)[CPMD][Interface][Surface defect]
- G. Mattioli, F. Filippone and A. A. Bonapasta, J. AM. CHEM. SOC., 128, 13772(2006)[CPMD][Quantum-ESPRESSO][Reaction intermediate][Photoreduction][Surface]
- Li Xiao and L. Wang, Chemical Physics Letters 430, 319(2006)[VASP][Single-wall][Nanotube]
- S. K. Medeiros, et. al., Chemical Physics Letters 430, 293(2006)[CASTEP][Structural][Optical]
- A. Karawajczyk, et. al., J. Phys. Chem. B, 110, 21245(2006)[CPMD][Mechanism]
- P. Maksymovych, D. C. Sorescu and J. T. Yetes, Jr., J. Phys. Chem. B, 110, 21161(2006)[Experiment][Theory][VASP-PAW][NEB][Adsorption site][STM][Single-molecule level]
- G. Barcaro and A. Fortunelli, J. Phys. Chem. B, 110, 21021(2006)[PWSCF][Rotational invariance][Double frustration][Cluster growing][Defected][Surface]
- R. G. S. Pala and F. Liu, J. Chem. Phys., Vol. 125, No. 14, 144714(2006)[Reactive][Slow][Evolution kinetics][Supported][Cluster]
- E. Orgaz and A. Aburto, J. Chem. Phys., Vol. 125, No. 14, 144708(2006)[VASP-PAW][WIEN2k][Bonding]
- D. Pillay and G. S. Hwang, J. Chem. Phys., Vol. 125, No. 14, 144706(2006)[VASP][NEBM][Coverage-dependent][Reduced][Surface]
- M. Alducin, J. Chem. Phys., Vol. 125, No. 14, 144705(2006)[VASP][Low sticking probability][Nonactivated dissociation][Surface]
- M. Nolan and G. W. Watson, J. Chem. Phys., Vol. 125, No. 14, 144701(2006)[VASP-PAW][Hole localization][Doped][DFT+U]
- P. J. Dyer and P. T. Cummings, J. Chem. Phys., Vol. 125, No. 14, 144519(2006)[GCPM][CPMD][Bonding][Dipole moment][Prediction]
- I. A. Kornev, et. al., Phys. Rev. Lett., Vol. 97, No. 15, 157601(2006)[VCA][MC][Phase diagram][Solid solution]
- P. Piekarz, K. Parlinski and A. M. Oles, Phys. Rev. Lett., Vol. 97, No. 15, 156402(2006)[VASP][PHONON][Mechanism][Verwey transition]
- C. Lin, A. H. C. Neto and B. A. Jones, Phys. Rev. Lett., Vol. 97, No. 15, 156102(2006)[WIEN2k][Single impurity surface Kondo resonance]
- J. Godet and A. Pasquarello, Phys. Rev. Lett., Vol. 97, No. 15, 155901(2006)[QUANTUM-ESPRESSO][Diffusion mechanism][Amorphous]
- F. Zahariev, et. al., Phys. Rev. Lett., Vol. 97, No. 15, 155503(2006)[VASP-PAW][Systematic method][New phase][Polimeric][High pressure]
- M. de Koning, et. al., Phys. Rev. Lett., Vol. 97, No. 15, 155501(2006)[VASP][Energetics][Molecular point defect]
- S. Mehrotra, et. al., Solid State Communications 140, 313(2006)[TB-LMTO-ASA][High pressure phase transition][Different phases]
- T. Jeong, Solid State Communications 140, 304(2006)[FPLO][WIEN2k]
- M. Pugaczowa-Michalska, Solid State Communications 140, 251(2006)[FPLO][Pressure behaviour][Thermal expansion]
- S. M. Saini, et. al., Solid State Communications 140, 125(2006)[WIEN2k][LSDA+U][Optical]
- C. Rajesh and C. Majumder, Chemical Physics Letters 430, 101(2006)[VASP-PAW][Energy level reordering][Stability][Cluster][Interplay][Geometry]
- A. Roudgar, S. P. Narasimachary and M. Eikerling, J. Phys. Chem. B, 110, 20469(2006)[VASP-PAW][Array][Acidic surface group][Interfacial][Mechanism]
- A. N. Shamkhali and G. Parsafar, J. Phys. Chem. B, 110, 20435(2006)[VASP][Effect of model potential][Adsorptive bond][Thermodynamic][Adsorbed][Molecule][Surface]
- J. W. Zwanziger, et. al., J. Phys. Chem. B, 110, 20123(2006)[Experiment][Theory][CASTEP(NMR)][Neutron scattering][NMR][Glass]
- K. Matsunaga, et. al., Phys. Rev. B74, 125423(2006)[VASP-PAW][Bonding nature][Incoherent interface]
- O. Ponomarenko, M. W. Radny and P. V. Smith, Phys. Rev. B74, 125421(2006)[VASP][Small-radius][Clean][Doped][Nanotube]
- Y. Zhang, J. Rogal and K. Reuter, Phys. Rev. B74, 125414(2006)[WIEN2k][Adsorption][Vicinal surface][Influence of neighboring steps]
- H. C. Poon, et. al., Phys. Rev. B74, 125413(2006)[Experiment][Theory][VASP-PAW][Spontaneous symmetry breaking][Surface][Adsorption]
- V. Kumar, A. K. Singh and Y. Kawazoe, Phys. Rev. B74, 125411(2006)[PAW][Charged][Magnetic][Encapsulation][Prediction]
- E. Wallin, et. al., Phys. Rev. B74, 125409(2006)[VASP-PAW][Adsorption][Surface]
- H. Koga and T. Ohno, Phys. Rev. B74, 125405(2006)[STATE][Adsorption][Passivated][Surface][Nanoline]
- E. Durgun and S. Ciraci, Phys. Rev. B74, 125404(2006)[VASP][Spin-dependent][Atomic chain][Adsorbed][Single-wall][Nanotube]
- J. Zhou, et. al., Phys. Rev. B74, 125318(2006)[Experiment][Theory][VASP-PAW][Adsorption][Desorption][Dissociation][Surface][Characterization]
- A. A. Saranin, et. al., Phys. Rev. B74, 125304(2006)[FHI96MD][Atomic dynamics][Nanocluster][Surface]
- F. Lechermann, et. al., Phys. Rev. B74, 125120(2006)[LMTO][LDA+DMFT][Wannier function][Flexible route][Strongly correlated materials]
- C. Fan, et. al., Phys. Rev. B74, 125118(2006)[CASTEP][Potential superhard]
- M. Posternak, et. al., Phys. Rev. B74, 125113(2006)[FLAPW][ABINIT][Wannier function][Born charge tensor]
- R. J. O. Mossanek and M. Abbate, Phys. Rev. B74, 125112(2006)[FP-LMTO][Cluster model][Nonlocal screening channel][Metallic][Insulating]
- S. Okada, et. al., Phys. Rev. B74, 121412(R)(2006)[PWPP][TBMD][Ferromagnetic spin ordering][Nanotube][Topological line defect]
- S. A. Harrison, T. F. Edgar and G. S. Hwang, Phys. Rev. B74, 121201(R)(2006)[VASP][ELF][Prediction][Anomalous][Interstitial pair diffusion]
- M. L. Tiago, et. al., Phys. Rev. Lett., Vol. 97, No. 14, 147201(2006)[PARSEC][Evolution of magnetism][From the atom to the bulk]
- C. Persson, Phys. Rev. Lett., Vol. 97, No. 14, 146403(2006)[PAW][LDA+USIC][Strong valence-band offset bowing][p-type][Doping][Alloy]
- P. Maksymovych, D. C. Sorescu and J. T. Yates, Jr., Phys. Rev. Lett., Vol. 97, No. 14, 146103(2006)[VASP][Adatom][Mediated][Bonding][Self-assembled short-chain][Surface]
- R. Yang, et. al., Phys. Rev. B74, 115409(2006)[Experiment][Theory][S/PHI/nX][Energy-dependent contrast][Atomic-scale spin-polarized STM]
- D. Yu, H. P. Bonzel and M. Scheffler, Phys. Rev. B74, 115408(2006)[Orientation-dependent surface and step energies]
- M. Preuss, et. al., Phys. Rev. B74, 115402(2006)[VASP][Energetics][Vibrationa spectra][Adsorbed][Surface][STM][HREELS]
- M. Hasegawa and K. Nishidate, Phys. Rev. B74, 115401(2006)[VASP][Radial deformation][Stability][Single-wall][Nanotube][Hydrostatic pressure]
- C. K. Gan and D. J. Srolovitz, Phys. Rev. B74, 115319(2006)[VASP][Surface]
- G. W. Peng, et. al., Phys. Rev. B74, 115302(2006)[VASP][Dimer rotation][Induced][Surface]
- H. Weng, et. al., Phys. Rev. B74, 115201(2006)[WIEN2k][Magnetic circular dichroism spectra][Diluted magnetic semiconductor]
- K. Biswas and C. W. Myles, Phys. Rev. B74, 115113(2006)[VASP]
- K. Niedfeldt, P. Nordlander and E. A. Carter, Phys. Rev. B74, 115109(2006)[CASTEP][Mechanism of enhanced broadening][Ionization level][Surface]
- M. Czerner, et. al., Phys. Rev. B74, 115108(2006)[sKKR][TB][Parity oscillation][Relaxation][Monatomic][Wire]
- V. Mauchamp, et. al., Phys. Rev. B74, 115106(2006)[Experiment][Theory][WIEN2k][Electron energy-loss near-edge structure]
- D. Yu, M. Scheffler and M. Persson, Phys. Rev. B74, 113401(2006)[Quantum size effect][Film][Film growth]
- L. Tsetseris and S. T. Pantelides, Phys. Rev. B74, 113301(2006)[VASP][Reaction][Surface][Termination]
- A. Trajnerowicz, et. al., Phys. Rev. B74, 104513(2006)[Experiment][Theory][FP-LMTO][Isotope effect][Optical phonon][Far-infrared ellipsometry][Raman scattering]
- A. Bergman and O. Eriksson, Phys. Rev. B74, 104422(2006)[RS-LMTO-ASA][Magnetic moment][Cluster][Embedded][Alloy]
- B. Balke, et. al., Phys. Rev. B74, 104405(2006)[Experiment][Theory][WIEN2k][KKR-CPA][LDA+U][Quaternary half-metal-type Heusler alloy]
- F. Shimojo and K. Hoshino, Phys. Rev. B74, 104202(2006)[Chain structure][Liquid][Mixture]
- A. Ormeci, K. Koepernik and H. Rosner, Phys. Rev. B74, 104119(2006)[FPLO]
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- Yu Jia, et. al., Phys. Rev. B74, 035433(2006)[VASP][Quantum size effect][Film][Substrate]
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- Q. Li and X. Hu, Phys. Rev. B74, 035414(2006)[PAW][Surface]
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- M. Mulazzi, et. al., Phys. Rev. B74, 035118(2006)[Experiment][Theory][KKR][Matrix element effect][Angle-resolved valence band photoemission][Polarized light][Surface]
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- V. G. Zavodinsky, Diamond and Related Materials 15, 1201(2006)[FHI96md][Epitaxy][Surface]
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- R. Saniz, et. al., Phys. Rev. B74, 014209(2006)[FLAPW][Structural][Optical]
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- Bo Li, A. Michaelides and M. Scheffler, Phys. Rev. Lett., Vol. 97, No. 4, 046802(2006)[CASTEP][Gaussian03]["Textbook" Adsorption]["Nontextbook" Adsorption][Surface]
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- J. Zhou and F. Hagelberg, Phys. Rev. Lett., Vol. 97, No. 4, 045505(2006)[VASP-PAW][Adsorbate][Surface][Dissociate]
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- A. M. Fogg, et. al., J. AM. CHEM. SOC., 128, 10043(2006)[Experiment][Theory][CASTEP][VASP][Chemical control][Layered][Absence of superconductivity]
- Y. W. Liu, L. Wang and H. Zhang, Chemical Physics Letters 427, 142(2006)[VASP][NEB][MEP][Possible mechanism][Uncatalyzed growth][Nanotube]
- J. M. Henriques, et. al., Chemical Physics Letters 427, 113(2006)[CASTEP][Structural][Triclinic]
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- Q. Ge and M. Neurock, J. Phys. Chem. B, 110, 15368(2006)[VASP][NEB][Adsorption][Activation][Flat and stepped][Surface]
- M. P. Hyman and J. W. Medlin, J. Phys. Chem. B, 110, 15338(2006)[VASP=PAW][NEB][MEP][Mechanistic][Electrochemical][Reduction reaction][Surface]
- C. Faralli, et. al., J. Phys. Chem. B, 110, 14923(2006)[CPMD][Gaussian98][Dynamics][Ion][Liquid]
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- K. Yang, et. al., Solid State Communications 139, 144(2006)[PWSCF][Strain induced ferroelectricity][Superlattice]
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- F. Trani, et. al., Phys. Rev. B73, 245430(2006)[QUANTUM-ESPRESSO][Screening][Semiconductor nanocrystal][Thomas-Fermi theory]
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- X. Wang, et. al., Phys. Rev. B73, 245404(2006)[VASP-PAW][Structural stability][Ordered][Cluster][Surface]
- J. Schrier and L. Wang, Phys. Rev. B73, 245332(2006)[Nanocrystal][Quantum dot][Quantum well]
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- M. Agaker, et. al., Phys. Rev. B73, 245111(2006)[Experiment][Theory][VASP-PAW][WIEN2k][Resonant inelastic soft x-ray scattering][Double core excitation]
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- T. Ohwaki, et. al., Phys. Rev. B73, 235424(2006)[FLAPW][Spin-polarized field emission][Surface]
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- F. Shimojo and M. Aniya, Phys. Rev. B73, 235212(2006)[Alloying][Structural][Amorphous]
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- R. Vidya, et. al., Phys. Rev. B73, 235113(2006)[VASP-PAW][Probable cathode][Battery]
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- R. J. Xiao, et. al., Phys. Rev. B73, 224516(2006)[Experiment][Theory][WIEN2k][SPR-KKR-CPA][Superconductivity][Structural instability][Band filling][Critical point]
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- A. Diaz-Ortiz, et. al., Phys. Rev. B73, 224208(2006)[Cluster expansion method][MBPP][Magnetism][Alloy]
- G. Lu, et. al., Phys. Rev. B73, 224115(2006)[VASP][Intergranular embrittlement][Alloy][Segregation][Grain boundary weakening]
- M. Walker, et. al., Phys. Rev. B73, 224110(2006)[Experiment][Theory][VASP][Acid][Ambient and high pressure]
- M. Suewattana and D. J. Singh, Phys. Rev. B73, 224105(2006)[LAPW][WIEN2k][Lattice distortion]
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- Y. Qi, E. Konca and A. T. Alpas, Surface Science 600, 2955(2006)[Experiment][Theory][VASP-PAW][Atmospheric effect][Adhesion][Friction][Coating]
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- L. Lai, et. al., J. Phys. Chem. B, 110, 14092(2006)[CASTEP][Structural][Nanotube]
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- X. Ma, et. al., Surface Science 600, 2874(2006)[Experiment][Theory][VASP-PAW][LCAO][DVM][Adsorption]
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- M. Ropo, et. al., Surface Science 600, 904(2006)[EMTO-CPA][Chemical potential][Surface segregation][Alloy]
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- B. Amrani, et. al., Solid State Communications 137, 395(2006)[WIEN2k][Structural][High pressure]
- L. Li, et. al., Solid State Communications 137, 358(2006)[WIEN2k][Pressure induced][Phase transition][
- H. Tetsuka, et. al., Solid State Communications 137, 345(2006)[WIEN2k][Transparent conductor][Optical][Substitution]
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- C. L. Freeman, et. al., Phys. Rev. Lett., Vol. 96, No. 6, 066102(2006)[CASTEP][Nanofilm][Precursor][Wurtzite film]
- H. Xiang, et. al., J. AM. CHEM. SOC. 128, 2310(2006)[VASP][1D][Sandwich][Polymer][Possible ideal conductor][Spin transport]
- E. V. Boldyreva, et. al., Z. Kristallogr. 221, 186(2006)[Experiment][Theory][ABINIT][XRD][Hydrostatic pressure]
- G. Henkelman, A. Arnaldsson and H. Jonsson, J. Chem. Phys., Vol. 124, No. 4, 044706(2006)[VASP][Associative desorption][Subsurface]
- P. Crawford and P. Hu, J. Chem. Phys., Vol. 124, No. 4, 044705(2006)[CASTEP][PES][Strength][Forming][Bond][Surface][Reaction]
- G. J. Kearley, M. R. Johnson and J. Tomkinson, J. Chem. Phys., Vol. 124, No. 4, 044514(2006)[Experiment][Theory][VASP-PAW][Intermolecular interaction][Solid]
- V. I. Gavrilenko and M. A. Noginov, J. Chem. Phys., Vol. 124, No. 4, 044301(2006)[Optical][Molecular dimer]
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- T. Greber, et. al., Phys. Rev. Lett., Vol. 96, No. 5, 056103(2006)[Experiment][Theory][DACAPO][Chiral recognition][Organic molecule][Atomic kink][Surface]
- Z. Sun, J. Zhou and R. Ahuja, Phys. Rev. Lett., Vol. 96, No. 5, 055507(2006)[VASP-PAW][Phase change material][Data storage]
- V. Recoules, et. al., Phys. Rev. Lett., Vol. 96, No. 5, 055503(2006)[ABINIT][Intense laser irradiation][Lattice stability]
- N. T. Son, et. al., Phys. Rev. Lett., Vol. 96, No. 5, 055501(2006)[Experiment][Theory][SIESTA][FHI96SPIN][EPR][Divacancy]
- R. F. Klie, et. al., Phys. Rev. B73, 014513(2006)[Experiment][Theory][WIEN2k][Electron doping][EELS]
- H. J. Gotsis, N. Kioussis and D. A. Papaconstantopoulos, Phys. Rev. B73, 014436(2006)[VASP-PAW][Evolution of magnetism][Nanocluster][Surface]
- L. M. Sandratskii, E. Sasioglu and P. Bruno, Phys. Rev. B73, 014430(2006)[ASW][Exchange interaction][Neel temperature][Monolayer][Surface]
- V. V. Mazurenko, F. Mila and V. I. Anisimov, Phys. Rev. B73, 014418(2006)[TB-LMTO-ASA][Exchange interaction]
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- M. Maekawa, et. al., Phys. Rev. B73, 014111(2006)[Experiment][Theory][VASP][Interface][Probed][Positron annihilation spectroscopy]
- I. I. Mazin, Phys. Rev. B73, 012415(2006)[WIEN2k][Impostor half metal]
- M. Komelj and Fähnle, Phys. Rev. B73, 012404(2006)[WIEN97][Nonlinear magnetoelastic][bcc phase][Third-order contribution]
- Yu. S. Dedkov, et. al., Phys. Rev. B73, 012402(2006)[Experiment][Theory][FPLO][LDA+U][LEED][Ferromagnetic coupling][Spin-resolved photoelectron spectroscopy]
- H. L. Yu, et. al., Phys. Rev. B73, 012101(2006)[CASTEP][Single-bonded][Cubic phase]
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- S. Higai, J. Nara and T. Ohno, Surface Science 600, 685(2006)[CASTEP][Adsorption][Molecule]
- I. Costina, et. al., Surface Science 600, 617(2006)[Experiment][Theory][VASP-PAW][STM][LEED][Exposed][Near atmospheric pressure]
- C. Hobbs and L. Kantorovich, Surface Science 600, 551(2006)[SIESTA][Non-contact AFM image][Molecule][Aadsorbed]
- X. Li, A. J. Gellman and D. S. Sholl, Surface Science 600, L25(2006)[VASP][Elimination][Test proposition][Characterizing][Catalyzed reaction]
- H. Grönbeck, P. Broqvist and I. Panas, Surface Science 600, 403(2006)[CPMD][Fundamental aspect][Adsorption]
- K. Kadas, et. al., Surface Science 600, 395(2006)[EMTO][Surface relaxation][Surface stress]
- F. Tielens and C. Minot, Surface Science 600, 357(2006)[VASP][Interface][Acidic][Basic media]
- M. J. Harrison, D. P. Woodruff and J. Robinson, Surface Science 600, 340(2006)[CASTEP]
- A. L. Rosa and J. Neugebauer, Surface Science 600, 335(2006)[Polarity inversion][Induced][Adsorption]
- Y. Li, L. Ye and X. Wang, Surface Science 600, 298(2006)[New structural model]
- W. Liu, et. al., Surface Science 600, 257(2006)[CASTEP][Surface energy][Ceramics]
- S. I. Bozhko, et. al., Surface Science 600, 249(2006)[Experiment][Theory][LMTO][LKKR][Photoemission][Stepped][Submonolayer][Coverage]
- D. L. S. Nieskens, et. al., Phys. Chem. Chem. Phys., 8, 624(2006)[Experiment][Theory][VASP-PAW][Influence][Adsorption][Surface]
- P. Kumar P. and D. Marx, Phys. Chem. Chem. Phys., 8, 573(2006)[CPMD][Scrambling][Infrared spectrum]
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- X. Gong, A. Selloni and A. Vittadini, J. Phys. Chem. B, 110, 2804(2006)[PWSCF][Acid][Adsorption][Surface][Geometry][Energetics][Coverage][Reconstruction]
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- So J. Yun, et. al., Solid State Communications 137, 332(2006)[VASP-PAW][Optical absorption spectra][Epilayer]
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- J. Zhu, et. al., Journal of Solid State Chemistry 179, 597(2006)[Experiment][Theory][CASTEP][Optical]
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- E. Cho, et. al., Chemical Physics Letters 419, 134(2006)[VASP-PAW][Nanotube][Various degrees of functionalization]
- M. Plazanet, et. al., Chemical Physics Letters 419, 111(2006)[Experiment][Theory][VASP][Dynamics][Complex]
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- M. Sun, A. E. Nelson and J. Adjaye, J. Phys. Chem. B, 110, 2310(2006)[Experiment][Theory][CASTEP][Examination of spinel and nonspinel structural model][Rietveld refinement]
- J. Wang and M. C. Lin, J. Phys. Chem. B, 110, 2263(2006)[VASP][Reaction][Acid][Surface][Formation][First monolayer]
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- J. Li, et. al., Phys. Rev. Lett., Vol. 96, No. 3, 035505(2006)[VASP][Mutual passivation of donors][Isovalent]
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- H. W. Sheng, et. al., Nature, Vol. 439, 26 January, 419(2006)[Experiment][Theory][VASP-PAW][XRD][EXAFS][RMC][Atomic packing][Short-to-medium range order][Metallic glass]
- Philosophical Magazine, Vol. 86, No. 3-8 (2006), Special Issue: Proceedings of 9th International Conference on Quasicrystals, Part 1,2, Many papers for band calculations.
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- K. J. Hammeeuw, et. al., J. Chem. Phys., Vol. 124, No. 2, 024708(2006)[QUANTUM-ESPRESSO][Surface][Converged structural]
- A. Catellani, G. Cicero and G. Galli, J. Chem. Phys., Vol. 124, No. 2, 024707(2006)[GP code][Wetting behavior][Low-index][Surface]
- H. Yamagami, Journal of the Physical Society of Japan, Vol. 75, No. 2, 024711(2006)[RLAPW][Fermi surface]
- M. C. Qian, et. al., Phys. Rev. Lett., Vol. 96, No. 2, 027211(2006)[Half-metallic][Digital ferromagnetic heterostructure][Composed][Doped][Layer]
- R. L. Barnett, et. al., Phys. Rev. Lett., Vol. 96, No. 2, 026406(2006)[WIEN2k][Coexistence][Gapless excitation][Comensurate CDW]
- Y. Zhang, et. al., Phys. Rev. Lett., Vol. 96, No. 2, 026405(2006)[PWPP][FLAPW][PAW][Novel approach][Tuning][Organic-inorganic hybrid semiconductor]
- B. Arnaud, et. al., Phys. Rev. Lett., Vol. 96, No. 2, 026402(2006)[PAW][GW][BSE][Huge excitonic effects][Layered hexagonal]
- P. H. Hahn, W. G. Schmidt and F. Bechstedt, Phys. Rev. B72, 245425(2005)[Real-space][VASP-PAW][Molecular electronic excitation][Solid-state approach]
- C. Zhi, et. al., Phys. Rev. B72, 245419(2005)[Experiment][Theory][Cone-shaped nanostructure]
- L. Tien, et. al., Phys. Rev. B72, 245417(2005)[CASTEP][Band-gap modification][Defective][Nanotube][Transverse electric field]
- P. Lazic, et. al., Phys. Rev. B72, 245407(2005)[DACAPO][Van der Waals interaction][Adsorption][Surface]
- P.-L. Liu, et. al., Phys. Rev. B72, 245335(2005)[VASP-PAW][Heteroepitaxy][Surface]
- X. Peng, P. Krüger and J. Pollmann, Phys. Rev. B72, 245320(2005)[Metallization][Surface][Induced][Adsorption]
- L. F. J. Piper, et. al., Phys. Rev. B72, 245319(2005)[Experiment][Theory][VASP][GW][Valence-band][XPS]
- C. S. Cucinotta, et. al., Phys. Rev. B72, 245310(2005)[ESPRESSO][Tailoring]
- A. Stroppa and M. Peressi, Phys. Rev. B72, 245304(2005)[PWSCF][Heterostructure][Defected interface][Structural][Thermodynamic]
- B. Sahli and W. Fichtner, Phys. Rev. B72, 245210(2005)[VASP][Self-interstitial diffusion]
- S. P. Lepkowski, J. A. Majewski and G. Jurczak, Phys. Rev. B72, 245201(2005)[VASP][Nonlinear elasticity]
- F. Bechstedt, et. al., Phys. Rev. B72, 245114(2005)[VASP-PAW][Quasiparticle band][Optical spectra][Highly ionic crystal]
- T. Oguchi, Phys. Rev. B72, 245105(2005)[FLAPW][Fermi surface]
- S. Lebegue, et. al., Phys. Rev. B72, 245102(2005)[SIC-LSD][Spectroscopic]
- M. Magnuson, et. al., Phys. Rev. B72, 245101(2005)[Experiment][Theory][WIEN2k][FP-LMTO][BCOOP][Soft XES]
- R. Stadler, K. S. Thygesen and K. W. Jacobsen, Phys. Rev. B72, 241401(R)(2005)[DACAPO][Force][Conductance][Single-molecule][Junction]
- K. Nakatsuji, et. al., Phys. Rev. B72, 241308(2005)[Experiment][Theory][Clean][Surface][Near Fermi energy]
- Y. A. Du, et. al., Phys. Rev. B72, 241306(R)(2005)[TBMD][VASP][CI-NEB][Fast diffusion mechanism][Tri-interstitial defect]
- J. C. Idrobo, et. al., Phys. Rev. B72, 241301(R)(2005)[PAW][Energetics][Surface]
[2008-][2007][2005][2004][2003][2002][2001][2000][1999][1997-1998][To Guide][Top]