First-principles calculations for Fe impurities in KNbO3

被引：16

作者：

Postnikov, AV ^{[1
]}

Poteryaev, AI

Borstel, G

机构：

[1] Univ Osnabruck, Fachbereich Phys, D-49069 Osnabruck, Germany

[2] Russian Acad Sci, Inst Phys Met, Yekaterinburg, Russia

来源：

FERROELECTRICS | 1998年 / 206卷 / 1-4期

关键词：

ferroelectricity; doping; photorefractive effect;

D O I：

10.1080/00150199808009150

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Nb-substituting Fe impurity in KNbO3 is studied in first-principles supercell calculations by the linear muffin-tin orbital method. Possible ways to account for the impurity charge compensation are discussed. Calculations are done in the local density approximation (LDA) and, for better description of Coulomb correlation effects within the localized impurity states, also in the LDA + U scheme. The achievements and problems encountered in both approaches are analyzed. It is found that the impurity possess either a low-spin configuration (with 0 or 1 compensating electron), or a high-spin configuration (with 2 or 3 compensating electrons), the latter two apparently corresponding to practically relevant rechargeable impurity states.

引用

页码：69 / 78

页数：10

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