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Phase transition and elastic constants of CaO from first-principle calculationsYE DENG; JIA, Ou-He; CHEN, Xiang-Rong et al.Physica. B, Condensed matter. 2007, Vol 392, Num 1-2, pp 229-232, issn 0921-4526, 4 p.Article

Density functional calculations for manganese impurity in bulk silicon materialALZAHRANI, A. Z.Physica. B, Condensed matter. 2010, Vol 405, Num 19, pp 4195-4200, issn 0921-4526, 6 p.Article

The effect of local ordering on the structure phase transition in disordered KTa_1/2Nb_1/2O₃ from first principles studiesYANQING SHEN; ZHONGXIANG ZHOU.Computational materials science. 2008, Vol 42, Num 3, pp 434-438, issn 0927-0256, 5 p.Article

Generalized-gradient-functional treatment of strain in density-functional perturbation theoryHAMANN, D. R; RABE, Karin M; VANDERBILT, David et al.Physical review B. Condensed matter and materials physics. 2006, Vol 72, Num 3, pp 033102.1-033102.4, issn 1098-0121Article

Bayesian error estimation in density-functional theoryMORTENSEN, J. J; KAASBJERG, K; FREDERIKSEN, S. L et al.Physical review letters. 2005, Vol 95, Num 21, pp 216401.1-216401.4, issn 0031-9007Article

Nonempirical construction of current-density functionals from conventional density-functional approximationsJIANMIN TAO; PERDEW, John P.Physical review letters. 2005, Vol 95, Num 19, pp 196403.1-196403.4, issn 0031-9007Article

Using Ar adsorption to estimate the van der Waals contribution to the wetting of Ru(0001)FEIBELMAN, Peter J.Physical review B. Condensed matter and materials physics. 2005, Vol 72, Num 11, pp 113405.1-113405.3, issn 1098-0121Article

Chemical accuracy for the van der Waals density functionalKLIMES, Jiří; BOWLER, David R; MICHAELIDES, Angelos et al.Journal of physics. Condensed matter (Print). 2010, Vol 22, Num 2, issn 0953-8984, 022201.1-022201.5Article

Structural and electronic properties of Ni₅Nb₃Zr₅ clusters as a local structural unit of Ni-Nb-Zr glassy alloysFUJIMA, N; HARA, K; HOSHINO, T et al.The European physical journal. D, Atomic, molecular and optical physics (Print). 2011, Vol 63, Num 2, pp 177-181, issn 1434-6060, 5 p.Conference Paper

Explicit inclusion of paramagnetic current density in the exchange-correlation functionals of current-density functional theoryJIANMIN TAO.Physical review B. Condensed matter and materials physics. 2005, Vol 71, Num 20, pp 205107.1-205107.5, issn 1098-0121Article

Defect energies of graphite : Density-functional calculationsLI, L; REICH, S; ROBERTSON, J et al.Physical review B. Condensed matter and materials physics. 2005, Vol 72, Num 18, pp 184109.1-184109.10, issn 1098-0121Article

Ab initio study of cubic PbS_xSe_1-x alloysKACIMI, S; ZAOUI, A; ABBAR, B et al.Journal of alloys and compounds. 2008, Vol 462, Num 1-2, pp 135-141, issn 0925-8388, 7 p.Article

Transition phase and electronic structure of SrS under pressure from first-principles calculationsLU, Lai-Yu; TAN, Jia-Jin; JIA, Ou-He et al.Physica. B, Condensed matter. 2007, Vol 399, Num 1, pp 66-69, issn 0921-4526, 4 p.Article

First-principles calculations for structure and equation of state of MgB₂ at high pressureCHEN, Xiang-Rong; WANG, Hai-Yan; YAN CHENG et al.Physica. B, Condensed matter. 2005, Vol 370, Num 1-4, pp 281-286, issn 0921-4526, 6 p.Article

Structural and elastic properties of MgS via first-principle calculationsGUO, Yun-Dong; YANG, Ze-Jin; GAO, Qing-He et al.Physica. B, Condensed matter. 2008, Vol 403, Num 13-16, pp 2367-2371, issn 0921-4526, 5 p.Article

First-principles calculations of thermodynamic properties of TiB₂ at high pressureFENG PENG; FU, Hong-Zhi; CHENG, Xin-Lu et al.Physica. B, Condensed matter. 2007, Vol 400, Num 1-2, pp 83-87, issn 0921-4526, 5 p.Article

Thermodynamic properties of MgO under high pressure from first-principles calculationsLU, Lai-Yu; YAN CHENG; CHEN, Xiang-Rong et al.Physica. B, Condensed matter. 2005, Vol 370, Num 1-4, pp 236-242, issn 0921-4526, 7 p.Article

Dependence of Structural and Electronic Properties of Uranium Monochalcogenides on Exchange-Correlation Energy FunctionalsSUZUKI, Shugo; OHTA, Hidehisa; KOMATSU, Takumi et al.Journal of the Physical Society of Japan. 2011, Vol 80, Num 8, issn 0031-9015, 084603.1-084603.6Article

Electric-field effects on magnetic anisotropy in Pd/Fe/Pd(0 0 1) surfaceHARAGUCHI, Shinya; TSUJIKAWA, Masahito; GOTOU, Junpei et al.Journal of physics. D, Applied physics (Print). 2011, Vol 44, Num 6, issn 0022-3727, 064005.1-064005.8Article

A systematic investigation of stacking faults in magnesium via first-principles calculationWEN, L; CHEN, P; TONG, Z.-F et al.The European physical journal. B, Condensed matter physics (Print). 2009, Vol 72, Num 3, pp 397-403, issn 1434-6028, 7 p.Article

Computational study of stacking faults in sapphire using total energy methodsJHON, M. H; GLAESER, A. M; CHRZAN, D. C et al.Physical review B. Condensed matter and materials physics. 2005, Vol 71, Num 21, pp 214101.1-214101.5, issn 1098-0121Article

Gallium stabilization of δ-Pu : Density-functional calculationsSADIGH, Babak; WOLFER, Wilhelm G.Physical review B. Condensed matter and materials physics. 2005, Vol 72, Num 20, pp 205122.1-205122.12, issn 1098-0121Article

Structural properties of AlN from first principles calculationsSAIB, S; BOUARISSA, N.The European physical journal. B, Condensed matter physics. 2005, Vol 47, Num 3, pp 379-383, issn 1434-6028, 5 p.Article

Theoretical study of crossed and parallel carbon nanotube junctions and three-dimensional grid structuresDAG, S; SENGER, R. T; CIRACI, S et al.Physical review B. Condensed matter and materials physics. 2004, Vol 70, Num 20, pp 205407.1-205407.9, issn 1098-0121, 2Article