Volume-dependent electron localization in ceria

被引：16

作者：

Arapan, Sergiu ^{[1
,2
]}

Simak, Sergei I. ^{[3
]}

Skorodumova, Natalia V. ^{[4
,5
]}

机构：

[1] Natl Inst Mat Sci, Computat Mat Sci Unit, Tsukuba, Ibaraki 3050044, Japan

[2] Moldavian Acad Sci, Inst Elect Engn & Ind Technol, MD-2028 Kishinev, Moldova

[3] Linkoping Univ, IFM, Dept Phys Chem & Biol, SE-58183 Linkoping, Sweden

[4] KTH Royal Inst Technol, Sch Ind Engn & Management, Mat Sci & Engn, Multiscale Mat Modeling, S-10044 Stockholm, Sweden

[5] Uppsala Univ, Dept Phys & Astron, Div Mat Theory, S-75120 Uppsala, Sweden

来源：

PHYSICAL REVIEW B | 2015年 / 91卷 / 12期

基金：

瑞典研究理事会;

关键词：

AUGMENTED-WAVE METHOD;

D O I：

10.1103/PhysRevB.91.125108

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have performed a numerical study of the process of electron localization in reduced ceria. Our results show that different localized charge distributions can be attained in a bulk system by varying the lattice parameter. We demonstrate that the effect of electron localization is mainly determined by lattice relaxation and an accurate account for the effects of electronic correlation is necessary to achieve localized charge distribution.

引用

页数：6

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