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

S. Nazir; Z. Y. Zhu; J. J. Pulikkotil; U. Schwingenschloegl

doi:10.1016/j.physleta.2011.02.041

Back

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

Journal article

Peer reviewed

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

S. Nazir, Z. Y. Zhu, J. J. Pulikkotil and U. Schwingenschloegl

Physics letters. A, Vol.375(12), pp.1481-1484

21/03/2011

DOI: https://doi.org/10.1016/j.physleta.2011.02.041

Abstract

Physical Sciences

Physics

Physics, Multidisciplinary

Science & Technology

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.

Metrics

1 Record Views

Details

Title: Electronic and magnetic structure of BaCoO2 as obtained from LSDA and LSDA plus U calculations
Creators - without role: S. Nazir - King Abdullah University of Science and Technology
Z. Y. Zhu - King Abdullah University of Science and Technology
J. J. Pulikkotil - King Abdullah University of Science and Technology
U. Schwingenschloegl - KAUST, PSE Div, Thuwal 239556900, Saudi Arabia
Publication Details: Physics letters. A, Vol.375(12), pp.1481-1484
Publisher: Elsevier
Number of pages: 4
Identifiers: 9941155108331
Academic Unit: King Abdullah University of Science & Technology
Language: English
Resource Type: Journal article