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Electronic Structure Research on Lattice Stability of V, Nb, and Ta by Density Functional Theory
Hui-jin Tao*,Fang-ming Wan,Wei-min Chen
Author NameAffiliationE-mail
Hui-jin Tao* School of Materials Science and Engineering, Central South University, Changsha 410083, ChinaKey Lab of Nonferrous Materials Science and Engineering, Ministry of Education, Central South University, Changsha 410083, China thj@mail.csu.edu.cn 
Fang-ming Wan School of Materials Science and Engineering, Central South University, Changsha 410083, ChinaKey Lab of Nonferrous Materials Science and Engineering, Ministry of Education, Central South University, Changsha 410083, China  
Wei-min Chen School of Materials Science and Engineering, Central South University, Changsha 410083, ChinaKey Lab of Nonferrous Materials Science and Engineering, Ministry of Education, Central South University, Changsha 410083, China  
Abstract:
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.
Key words:  V, Nb, Ta, Lattice stability, Density functional theory
FundProject:
Electronic Structure Research on Lattice Stability of V, Nb, and Ta by Density Functional Theory
陶辉锦*,万芳铭,陈伟民
摘要:
为了探索纯金属晶格稳定性的电子结构, 采用总能赝势平面波方法计算了VB族金属V、Nb和Ta不同晶体结构的晶格常数、总能和态密度,并将计算结果与第一原理投影缀加波方法结果、CALPHAD方法结果及实验数据等进行了详细地对比和分析.结果表明三种元素三种结构的大部分s态电子均已转化成成键能力更强的p或d态电子,增强了晶体原子之间的化学键合,并且s态电子向p态和d态电子的转化随晶体结构和元素周期发生明显变化.这种变化增强了原子序数较大的重金属原子之间的化学键合,形成了较高的晶体结合能,增强了晶格稳定性.
关键词:  V,Nb,Ta,晶格稳定性,密度泛函理论
DOI:10.1088/1674-0068/23/01/69-72
分类号: