Electronic Structure Research on Lattice Stability of V, Nb, and Ta by Density Functional Theory  

V，Nb和Ta晶格稳定性的密度泛函电子结构

作　　者：陶辉锦[1] 万芳铭[1] 陈伟民[1] 

机构地区：[1]中南大学材料科学与工程学院,有色金属材料科学与工程教育部重点实验室,长沙410083

出　　处：《Chinese Journal of Chemical Physics》2010年第1期69-72,I0002,共5页化学物理学报（英文）

基　　金：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.

摘　　要：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, and densities of states of these metals were calculated using the plane-wave pseudopotential method in DFT. Results were compared with those of projector augmented wave method, CALPHAD method, and experiments. Total energy and electronic structure analyses showed that valence electrons mostly transferred from s to p or d state, changing obviously with both the crystal structure and the elemental period number from V to Ta and leading to stronger cohesion, higher cohesive energy and more stable lattice of heavier metals.

关 键 词：V NB TA Lattice stability Density functional theory 

分 类 号：O641.121[理学—物理化学] O613.71[理学—化学]