ELECTRONIC_STRUCTURE

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First principles study of electronic structure, chemical bonding and elastic properties of BiOCuS
《Transactions of Nonferrous Metals Society of China》2012年第5期1197-1202,共6页潘留仙 夏庆林 叶绍龙 丁宁 刘自然 
Project (60571043) supported by the National Natural Science Foundation of China;Project (11JJ2002) supported by the Natural Science Foundation of Hunan Province, China
The electronic structures, chemical bonding and elastic properties of the tetragonal phase BiOCuS were investigated by using density-functional theory （DFT） within generalized gradient approximation （GGA）. The cal...
关键词：BiOCuS first principles electronic structures chemical bonding elastic properties 
Characteristic atom occupation patterns of Au_3Cu,AuCu_3,AuCuI and AuCuII based on experimental data of disordered alloys被引量：3
《Transactions of Nonferrous Metals Society of China》2011年第5期1092-1104,共13页谢佑卿 李艳芬 刘心笔 李晓波 彭红建 聂耀庄 
Project (50711181) supported by the National Natural Science Foundation of China; Project (2009FJ4016) supported by Natural Science Foundation of Hunan Province,China
The potential energies, volumes and electronic structures of characteristic atoms coordinated by neighboring configurations were obtained from the experimental heats of formation and lattice parameters of disordered A...
关键词：Au-Cu system INTERMETALLICS electronic structure crystalline structure characteristic atom occupation pattern 
Electronic Structure Research on Lattice Stability of V, Nb, and Ta by Density Functional Theory
《Chinese Journal of Chemical Physics》2010年第1期69-72,I0002,共5页陶辉锦 万芳铭 陈伟民 
ACKNOWLEDGMENTS This work was supported by the Doctoral Discipline Foundation of the Ministry of Education of China （No.20070533118） and the National Natural Science Foundation of China （No.50871124）. The authors acknowledge Dr. Y. Z. Nie for his useful discussion in calculations.
The difference of energy and electronic structure of V, Nb, and Ta in different crystalline structures were investigated by different methods in density functional theory （DFT）. Lattice constants, total energies, an...
关键词：V NB TA Lattice stability Density functional theory 
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