SiO2 in density functional theory and beyond

被引：16

作者：

Martin-Samos, L. ^{[1
,2
,3
,4
]}

Bussi, G. ^{[1
,2
,3
,4
]}

Ruini, A. ^{[1
,2
]}

Molinari, E. ^{[1
,2
]}

Caldas, M. J. ^{[5
]}

机构：

[1] Univ Modena & Reggio E, CNR NANO, S3, I-41100 Modena, Italy

[2] Univ Modena & Reggio E, Dipartimento Fis, I-41100 Modena, Italy

[3] CNR IOM Democritos, I-34136 Trieste, Italy

[4] SISSA, I-34136 Trieste, Italy

[5] Univ Sao Paulo, Inst Fis, BR-05508900 Sao Paulo, Brazil

来源：

PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS | 2011年 / 248卷 / 05期

关键词：

amorphous solids; defects; electronic structure; GW approximation; silica; ELECTRONIC-PROPERTIES; SELF-ENERGIES; MOBILITY GAP; BAND-GAPS; EXCHANGE; MODEL; SEMICONDUCTORS; SPECTRA;

D O I：

10.1002/pssb.201046283

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We present the first-principle electronic structure calculation on an amorphous material including many-body corrections within the GW approximation. We show that the inclusion of the local field effects in the exchange-correlation potential is crucial to quantitatively describe amorphous systems and defect states. We show that the mobility gap of amorphous silica coincides with the band gap of quartz, contrary to the traditional picture and the densityfunctional theory results. (C) 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

引用

页码：1061 / 1066

页数：6

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