Exact two-component relativistic energy band theory and application | |
Zhao, Rundong ; Zhang, Yong ; Xiao, Yunlong ; Liu, Wenjian | |
刊名 | JOURNAL OF CHEMICAL PHYSICS |
2016 | |
关键词 | PLANE-WAVE METHOD DENSITY-FUNCTIONAL CALCULATIONS GENERALIZED GRADIENT APPROXIMATION POTENTIAL LCAO METHOD ELECTRONIC-STRUCTURE SILVER-HALIDES CHEMISTRY SOLIDS MOLECULES PRESSURES |
DOI | 10.1063/1.4940140 |
英文摘要 | An exact two-component (X2C) relativistic density functional theory in terms of atom-centered basis functions is proposed for relativistic calculations of band structures and structural properties of periodic systems containing heavy elements. Due to finite radial extensions of the local basis functions, the periodic calculation is very much the same as a molecular calculation, except only for an Ewald summation for the Coulomb potential of fluctuating periodic monopoles. For comparison, the nonrelativistic and spin-free X2C counterparts are also implemented in parallel. As a first and pilot application, the band gaps, lattice constants, cohesive energies, and bulk moduli of AgX (X = Cl, Br, I) are calculated to compare with other theoretical results. (C) 2016 AIP Publishing LLC.; NSFC [21273011, 21173006, 21290192]; SCI(E); ARTICLE; liuwj@pku.edu.cn; 4; 144 |
语种 | 英语 |
内容类型 | 期刊论文 |
源URL | [http://ir.pku.edu.cn/handle/20.500.11897/438766] |
专题 | 化学与分子工程学院 |
推荐引用方式 GB/T 7714 | Zhao, Rundong,Zhang, Yong,Xiao, Yunlong,et al. Exact two-component relativistic energy band theory and application[J]. JOURNAL OF CHEMICAL PHYSICS,2016. |
APA | Zhao, Rundong,Zhang, Yong,Xiao, Yunlong,&Liu, Wenjian.(2016).Exact two-component relativistic energy band theory and application.JOURNAL OF CHEMICAL PHYSICS. |
MLA | Zhao, Rundong,et al."Exact two-component relativistic energy band theory and application".JOURNAL OF CHEMICAL PHYSICS (2016). |
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