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

Safdar Nazir, Zhiyong Zhu, Jiji Thomas Joseph Pulikkotil, Udo Schwingenschlögl

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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. © 2011 Elsevier B.V. All rights reserved.
Original languageEnglish (US)
Pages (from-to)1481-1484
Number of pages4
JournalPhysics Letters A
Issue number12
StatePublished - Mar 2011

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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