DC Field | Value | Language |
---|---|---|
dc.contributor.author | Rahman, G | - |
dc.contributor.author | Kim, IG | - |
dc.contributor.author | Freeman, AJ | - |
dc.date.accessioned | 2016-04-01T02:31:39Z | - |
dc.date.available | 2016-04-01T02:31:39Z | - |
dc.date.created | 2010-12-07 | - |
dc.date.issued | 2010-10 | - |
dc.identifier.issn | 0304-8853 | - |
dc.identifier.other | 2010-OAK-0000022413 | - |
dc.identifier.uri | https://oasis.postech.ac.kr/handle/2014.oak/25297 | - |
dc.description.abstract | Based on results of density functional theory (DFT) calculations with the local spin density approximation (LSDA) and the generalized gradient approximation (GGA), we propose a new magnetic material, CsCl-type FeSe. The calculations reveal the existence of ferromagnetic (FM) and antiferromagnetic (AFM) states over a wide range of lattice constants. At 3.12 angstrom in the GGA, the equilibrium state is found to be AFM with a local Fe magnetic moment of +/- 2.69 mu(B). A metastable FM state with Fe and Se local magnetic moments of 2.00 and -0.032 mu(B), respectively, lies 171.7 meV above the AFM state. Its equilibrium lattice constant is similar to 2% smaller than that of the AFM state, implying that when the system undergoes a phase transition from the AFM state to the FM one, the transition is accompanied by volume contraction. Such an AFM-FM transition is attributed to spin-density z-reflection symmetry; the symmetry driven AFM-FM transition is not altered by spin-orbit coupling. The relative stability of different magnetic phases is discussed in terms of the local density of states. We find that CsCl-type FeSe is mechanically stable, but the magnetic states are expected to be brittle. (C) 2010 Elsevier B.V. All rights reserved. | - |
dc.description.statementofresponsibility | X | - |
dc.language | English | - |
dc.publisher | ELSEVIER SCIENCE BV | - |
dc.relation.isPartOf | JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | - |
dc.subject | CsCl-type FeSe | - |
dc.subject | First-order magnetic transition | - |
dc.subject | Spin-density-reflection symmetry | - |
dc.subject | Mechanical stability | - |
dc.subject | Electronic structure | - |
dc.subject | First-principles calculations | - |
dc.subject | MOLECULAR-BEAM EPITAXY | - |
dc.subject | SURFACES | - |
dc.title | First-principles prediction of spin-density-reflection symmetry driven magnetic transition of CsCl-type FeSe | - |
dc.type | Article | - |
dc.contributor.college | 철강대학원 | - |
dc.identifier.doi | 10.1016/J.JMMM.2010.05.051 | - |
dc.author.google | Rahman, G | - |
dc.author.google | Kim, IG | - |
dc.author.google | Freeman, AJ | - |
dc.relation.volume | 322 | - |
dc.relation.issue | 20 | - |
dc.relation.startpage | 3153 | - |
dc.relation.lastpage | 3158 | - |
dc.relation.journal | JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | - |
dc.relation.index | SCI급, SCOPUS 등재논문 | - |
dc.relation.sci | SCI | - |
dc.collections.name | Journal Papers | - |
dc.type.rims | ART | - |
dc.identifier.bibliographicCitation | JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, v.322, no.20, pp.3153 - 3158 | - |
dc.identifier.wosid | 000279743800034 | - |
dc.date.tcdate | 2019-02-01 | - |
dc.citation.endPage | 3158 | - |
dc.citation.number | 20 | - |
dc.citation.startPage | 3153 | - |
dc.citation.title | JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS | - |
dc.citation.volume | 322 | - |
dc.contributor.affiliatedAuthor | Kim, IG | - |
dc.identifier.scopusid | 2-s2.0-77955308034 | - |
dc.description.journalClass | 1 | - |
dc.description.journalClass | 1 | - |
dc.description.wostc | 5 | - |
dc.description.scptc | 6 | * |
dc.date.scptcdate | 2018-05-121 | * |
dc.type.docType | Article | - |
dc.subject.keywordAuthor | CsCl-type FeSe | - |
dc.subject.keywordAuthor | First-order magnetic transition | - |
dc.subject.keywordAuthor | Spin-density-reflection symmetry | - |
dc.subject.keywordAuthor | Mechanical stability | - |
dc.subject.keywordAuthor | Electronic structure | - |
dc.subject.keywordAuthor | First-principles calculations | - |
dc.relation.journalWebOfScienceCategory | Materials Science, Multidisciplinary | - |
dc.relation.journalWebOfScienceCategory | Physics, Condensed Matter | - |
dc.description.journalRegisteredClass | scie | - |
dc.description.journalRegisteredClass | scopus | - |
dc.relation.journalResearchArea | Materials Science | - |
dc.relation.journalResearchArea | Physics | - |
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.
library@postech.ac.kr Tel: 054-279-2548
Copyrights © by 2017 Pohang University of Science ad Technology All right reserved.