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

Handle URI:
http://hdl.handle.net/10754/561723
Title:
Electronic and magnetic structure of BaCoO2 as obtained from LSDA and LSDA+U calculations
Authors:
Nazir, Safdar; Zhu, Zhiyong; Pulikkotil, Jiji Thomas Joseph; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Core Labs; Computational Physics and Materials Science (CPMS)
Publisher:
Elsevier
Journal:
Physics Letters, Section A: General, Atomic and Solid State Physics
Issue Date:
Mar-2011
DOI:
10.1016/j.physleta.2011.02.041
Type:
Article
ISSN:
03759601
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)

Full metadata record

DC FieldValue Language
dc.contributor.authorNazir, Safdaren
dc.contributor.authorZhu, Zhiyongen
dc.contributor.authorPulikkotil, Jiji Thomas Josephen
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-08-03T09:03:09Zen
dc.date.available2015-08-03T09:03:09Zen
dc.date.issued2011-03en
dc.identifier.issn03759601en
dc.identifier.doi10.1016/j.physleta.2011.02.041en
dc.identifier.urihttp://hdl.handle.net/10754/561723en
dc.description.abstractDensity 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.en
dc.publisherElsevieren
dc.titleElectronic and magnetic structure of BaCoO2 as obtained from LSDA and LSDA+U calculationsen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentCore Labsen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalPhysics Letters, Section A: General, Atomic and Solid State Physicsen
kaust.authorNazir, Safdaren
kaust.authorZhu, Zhiyongen
kaust.authorPulikkotil, Jiji Thomas Josephen
kaust.authorSchwingenschlögl, Udoen
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