Band structure of functional oxides by screened exchange and the weighted density approximation

被引：85
作者：
Robertson, J. [1 ]
Xiong, K.
Clark, S. J.
机构：
[1] Univ Cambridge, Dept Engn, Cambridge CB2 1PZ, England
[2] Univ Durham, Dept Phys, Durham DH1 3LE, England
来源：
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2006年 / 243卷 / 09期
关键词：
D O I：
10.1002/pssb.200666802
中图分类号：
O469 [凝聚态物理学];
学科分类号：
070205 ;
摘要：
Most ab-initio calculations of the electronic structure use the local density approximation, which gives good structural data but severely under-estimates the band gaps of semiconductors and insulators. This paper presents calculations of the band structures of some important oxide semiconductors and insulators, using the screened exchange method and the weighted density approximation, which give improved band gaps. The methods are tested on diamond, Si, Ge, MgO, Al2O3, and SiO2 and the main interest is for HfO2, ZrO2, SrTiO3, PbTiO3, LaAlO3, La2O3, ZrSiO4, SnO2, CuAlO2, and SrCu2O2. (c) 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
引用
收藏
页码：2054 / 2070
页数：17
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