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 BV
Journal:
Physics Letters A
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.publisherElsevier BVen
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 Aen
kaust.authorNazir, Safdaren
kaust.authorZhu, Zhiyongen
kaust.authorPulikkotil, Jiji Thomas Josephen
kaust.authorSchwingenschlögl, Udoen
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