Ab-initio theory of semiconductor band structures: New developments and progress

被引:118
作者
Bechstedt, F. [1 ,2 ]
Fuchs, F. [1 ,2 ]
Kresse, G. [3 ]
机构
[1] Univ Jena, Inst Festkorpertheorie & Opt, D-07743 Jena, Germany
[2] Univ Jena, ETSF, D-07743 Jena, Germany
[3] Univ Vienna, Inst Mat Phys, A-1090 Vienna, Austria
来源
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2009年 / 246卷 / 08期
关键词
DENSITY-FUNCTIONAL THEORY; TOTAL-ENERGY CALCULATIONS; ELECTRONIC-STRUCTURE; GREENS-FUNCTION; GAP; PHOTOEMISSION; INN; APPROXIMATIONS; SCHEMES; STATES;
D O I
10.1002/pssb.200945074
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
We present most recent developments to calculate the electronic states of semiconductors and insulators without taking into account experimental parameters. They are based on the solution of the quasiparticle equation starting with a reasonable zeroth order approximation for the electronic states and the GW approximation for the exchange correlation self-energy. Due to inclusion of screened exchange effects from the very beginning, self consistency can be easily reached. The advantages with respect to a starting point based on single particle eigenfunctions and eigenvalues of the ground-state density functional theory (DFT) are clearly shown for band gaps, positions of semicore d-bands, and densities of states. The progress is demonstrated for compounds containing first-row elements such as metal oxides and nitrides whose gaps are much too small or even negative within the conventional DFT. (C) 2009 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim
引用
收藏
页码:1877 / 1892
页数:16
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