Band structure and the magnetic and elastic properties of SrFeO3 and LaFeO3 perovskites

被引：83

作者：

Shein, IR ^{[1
]}

Shein, KI ^{[1
]}

Kozhevnikov, VL ^{[1
]}

Ivanovskii, AL ^{[1
]}

机构：

[1] Russian Acad Sci, Inst Solid State Chem, Ural Div, Ekaterinburg 620219, Russia

来源：

PHYSICS OF THE SOLID STATE | 2005年 / 47卷 / 11期

关键词：

D O I：

10.1134/1.2131149

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The band structure and the magnetic and elastic characteristics of SrFeO3 and LaFeO3 perovskites with ferromagnetic and antiferromagnetic collinear spin configurations (of the A, C, and G types) are investigated using the ab initio pseudopotential method (the VASP program package) with the inclusion of the single-site Coulomb correlations (the LSDA + U formalism). It is shown that, in the pressure range 0-50 GPa, the most stable states are the ferromagnetic metal state for the SrFeO3 compound and the antiferromagnetic insulator state of the G type for the LaFeO3 compound. (c) 2005 Pleiades Publishing, Inc.

引用

页码：2082 / 2088

页数：7

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