Electronic and magnetic structure of BaCoO2 as obtained from LSDA and LSDA plus U calculations

被引：5

作者：

Nazir, S. ^{[1
]}

Zhu, Z. Y. ^{[1
]}

Pulikkotil, J. J. ^{[1
]}

Schwingenschloegl, U. ^{[1
]}

机构：

[1] KAUST, PSE Div, Thuwal 239556900, Saudi Arabia

来源：

PHYSICS LETTERS A | 2011年 / 375卷 / 12期

关键词：

YBA2CU3O7/PRBA2CU3O7; INTERFACE; MAGNETORESISTANCE;

D O I：

10.1016/j.physleta.2011.02.041

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Density functional theory is used to study the structural, electronic, and magnetic properties of BaCoO2. Structural relaxation for different collinear magnetic configurations points to a remarkable magneto-elastic coupling in BaCoO2. Although we obtain several stable long range ordered magnetic structures, ferromagnetism is energetically favorable in the case of the LSDA method. In contrast, for the LSDA + U method antiferromagnetic ordering is found to be favorable. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：1481 / 1484

页数：4

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