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dc.contributor.authorNazir, Safdar
dc.contributor.authorZhu, Zhiyong
dc.contributor.authorPulikkotil, Jiji Thomas Joseph
dc.contributor.authorSchwingenschlögl, Udo
dc.date.accessioned2015-08-03T09:03:09Z
dc.date.available2015-08-03T09:03:09Z
dc.date.issued2011-03
dc.identifier.citationNazir, S., Zhu, Z. Y., Pulikkotil, J. J., & Schwingenschlögl, U. (2011). Electronic and magnetic structure of BaCoO2 as obtained from LSDA and LSDA+U calculations. Physics Letters A, 375(12), 1481–1484. doi:10.1016/j.physleta.2011.02.041
dc.identifier.issn03759601
dc.identifier.doi10.1016/j.physleta.2011.02.041
dc.identifier.urihttp://hdl.handle.net/10754/561723
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.
dc.publisherElsevier BV
dc.titleElectronic and magnetic structure of BaCoO2 as obtained from LSDA and LSDA+U calculations
dc.typeArticle
dc.contributor.departmentComputational Physics and Materials Science (CPMS)
dc.contributor.departmentCore Labs
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalPhysics Letters A
kaust.personNazir, Safdar
kaust.personZhu, Zhiyong
kaust.personPulikkotil, Jiji Thomas Joseph
kaust.personSchwingenschlögl, Udo


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