First-principles modeling of the H color centers in MgF2 crystals

被引：5

作者：

Dauletbekova, Alma ^{[1
]}

Abuova, Fatima ^{[1
]}

Akilbekov, Abdirash ^{[1
]}

Kotomin, Eugene

Piskunov, Sergey

机构：

[1] LN Gumilyov Eurasian Natl Univ, Astana 010008, Kazakhstan

来源：

PHYSICA STATUS SOLIDI C: CURRENT TOPICS IN SOLID STATE PHYSICS, VOL 10, NO 2 | 2013年 / 10卷 / 02期

关键词：

MgF2; point defects; H-centers; atomic and electronic structure; first-principles calculations; AB-INITIO CALCULATIONS; ELECTRONIC-STRUCTURE; ELASTIC-CONSTANTS; HARTREE-FOCK; BULK;

D O I：

10.1002/pssc.201200474

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

MgF2 with a rutile structure is important wide-gap optical material with numerous applications. We present and discuss the results of calculations for basic hole defects interstitial F atoms (called also the colour H centers). This study is based on the large scale ab initio DFT calculations using hybrid B3PW exchange-correlation functional as implemented into CRYSTAL computer code. The electronic structure, atomic geometry, charge density distribution are calculated and compared with similar defects in CaF2 fluorite. It is shown that the H centers oriented nearly parallel to the (110) axis are energetically more favourable than those oriented along the (001) axis, in agreement with experiment. (C) 2012 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

引用

页码：160 / 164

页数：5

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