Ab initio study of SrFexTi1-xO3:: Jahn-Teller distortion and electronic structure

被引：38

作者：

Alexandrov, V. E. ^{[1
]}

Maier, J. ^{[1
]}

Evarestov, R. A. ^{[2
]}

机构：

[1] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany

[2] St Petersburg State Univ, Dept Quantum Chem, Stary Peterhof 198504, Russia

来源：

PHYSICAL REVIEW B | 2008年 / 77卷 / 07期

关键词：

D O I：

10.1103/PhysRevB.77.075111

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present and discuss first-principles calculations of the Jahn-Teller distortion and the electronic structure of the strontium titanate ferrite solid solution. It is shown that the use of the hybrid Hartree-Fock density functional theory approach with B3PW exchange-correlation functional enables a quantitative description of the experimentally found Jahn-Teller distortion in SrFexTi1-xO3. The results for various iron concentrations (50%, 6.25%, 3.70%, 3.125%, and 1.85%) corroborate very recent experimental findings.

引用

页数：9

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