The LDA-1/2 technique: recent developments

被引：14

作者：

Ferreira, Luiz G. ^{[1
]}

Pela, Ronaldo R.

Teles, Lara K.

Marques, Marcelo

Ribeiro, Mauro, Jr.

Furthmueller, Juergen ^{[2
]}

机构：

[1] Univ Sao Paulo, Inst Fis, BR-05508 Sao Paulo, Brazil

[2] Friedrich Schiller Universitat, Inst Festkorpertheor & Opt, Jena, Germany

来源：

PHYSICS OF SEMICONDUCTORS | 2013年 / 1566卷

关键词：

Density Functional Theory; band gap; semiconductors; alloys; interfaces;

D O I：

10.1063/1.4848268

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

This paper is a review of the LDA(GGA)-1/ 2 method for band calculation. We review the many applications of the method: band gaps, semiconductor interfaces, semiconductor alloys. The number of applications where the method fails is minimal. Leading to results with a precision comparable to Hedin's GW method, LDA-1/2 has the advantage of being orders of magnitude faster. The paper begins by a short theoretical review in which we try not repeat what is already published. Then we present some results that are scattered in the literature. We find that LDA(GGA)-1/ 2 is the recommended method for excited state energy calculations.

引用

页码：27 / +

页数：2

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