Electronic band structure of zirconia and hafnia polymorphs from the GW   perspective

doi:10.1103/PhysRevB.81.085119

CORC > 北京大学 > 化学与分子工程学院

	Electronic band structure of zirconia and hafnia polymorphs from the GW perspective
	Jiang, Hong ; Gomez-Abal, Ricardo I. ; Rinke, Patrick ; Scheffler, Matthias
刊名	physical review b
	2010
关键词	HFO2 THIN-FILMS HIGH-K DIELECTRICS SPECTROSCOPIC ELLIPSOMETRY CHARACTERIZATION EXCHANGE-CORRELATION POTENTIALS CHEMICAL-VAPOR-DEPOSITION DENSITY-FUNCTIONAL THEORY ENERGY-LOSS SPECTROSCOPY TRANSITION-METAL OXIDES PHOTOELECTRON-SPECTROSCOPY OPTICAL CHARACTERIZATION
DOI	10.1103/PhysRevB.81.085119
英文摘要	The electronic structure of crystalline ZrO(2) and HfO(2) in the cubic, tetragonal, and monoclinic phase has been investigated using many-body perturbation theory in the GW approach based on density-functional theory calculations in the local-density approximation (LDA). ZrO(2) and HfO(2) are found to have very similar quasiparticle band structures. Small differences between them are already well described at the LDA level indicating that the filled f shell in HfO(2) has no significant effect on the GW corrections. A comparison with direct and inverse photoemission data shows that the GW density of states agrees very well with experiment. A systematic investigation into the structural and morphological dependence of the electronic structure reveals that the internal displacement of the oxygen atoms in the tetragonal phase has a significant effect on the band gap.; Physics, Condensed Matter; SCI(E); 50; ARTICLE; 8; 81
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/396310]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Jiang, Hong,Gomez-Abal, Ricardo I.,Rinke, Patrick,et al. Electronic band structure of zirconia and hafnia polymorphs from the GW perspective[J]. physical review b,2010.
APA	Jiang, Hong,Gomez-Abal, Ricardo I.,Rinke, Patrick,&Scheffler, Matthias.(2010).Electronic band structure of zirconia and hafnia polymorphs from the GW perspective.physical review b.
MLA	Jiang, Hong,et al."Electronic band structure of zirconia and hafnia polymorphs from the GW perspective".physical review b (2010).