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.
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页码：1481 / 1484
页数：4
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