Accurate ionization potential of semiconductors from efficient density   functional calculations

doi:10.1103/PhysRevB.94.035113

CORC > 北京大学 > 信息科学技术学院

	Accurate ionization potential of semiconductors from efficient density functional calculations
	Ye, Lin-Hui
刊名	PHYSICAL REVIEW B
	2016
关键词	PLANE-WAVE METHOD ELECTRONIC-STRUCTURE THIN-FILMS BAND-STRUCTURE EXCHANGE MOLECULES SYSTEMS CHARGE
DOI	10.1103/PhysRevB.94.035113
英文摘要	Despite its huge successes in total-energy-related applications, the Kohn-Sham scheme of density functional theory cannot get reliable single-particle excitation energies for solids. In particular, it has not been able to calculate the ionization potential (IP), one of the most important material parameters, for semiconductors. We illustrate that an approximate exact-exchange optimized effective potential (EXX-OEP), the Becke-Johnson exchange, can be used to largely solve this long-standing problem. For a group of 17 semiconductors, we have obtained the IPs to an accuracy similar to that of the much more sophisticated GW approximation (GWA), with the computational cost of only local-density approximation/generalized gradient approximation. The EXX-OEP, therefore, is likely as useful for solids as for finite systems. For solid surfaces, the asymptotic behavior of the v(xc) has effects similar to those of finite systems which, when neglected, typically cause the semiconductor IPs to be underestimated. This may partially explain why standard GWA systematically underestimates the IPs and why using the same GWA procedures has not been able to get an accurate IP and band gap at the same time.; SCI(E); ARTICLE; 3; 94
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/491956]
专题	信息科学技术学院
推荐引用方式 GB/T 7714	Ye, Lin-Hui. Accurate ionization potential of semiconductors from efficient density functional calculations[J]. PHYSICAL REVIEW B,2016.
APA	Ye, Lin-Hui.(2016).Accurate ionization potential of semiconductors from efficient density functional calculations.PHYSICAL REVIEW B.
MLA	Ye, Lin-Hui."Accurate ionization potential of semiconductors from efficient density functional calculations".PHYSICAL REVIEW B (2016).