Exact two-component relativistic energy band theory and application

doi:10.1063/1.4940140

CORC > 北京大学 > 化学与分子工程学院

	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).