Electronic structure and magnetic ordering of the semiconducting chromium trihalides CrCl3, CrBr3, and CrI3

Handle URI:
http://hdl.handle.net/10754/561727
Title:
Electronic structure and magnetic ordering of the semiconducting chromium trihalides CrCl3, CrBr3, and CrI3
Authors:
Wang, Hao; Eyert, Volker; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
We present results from an electronic structure investigation of the chromium halides CrCl3, CrBr3, and CrI3, as obtained by the linearized augmented plane wave method of density functional theory. Our interest focuses on the chloride. While all three halides display strong ferromagnetic coupling within the halide-Cr-halide triple layers, our emphasis is on differences in the interlayer magnetic coupling. In agreement with experimental results, our calculations indicate ferromagnetic ordering for CrBr3 as well as CrI3. The antiferromagnetic state of CrCl3 can be reproduced by introducing an on-site electron-electron repulsion. However, we observe that the ground state depends critically on the specific approach used. Our results show that a low temperature structural phase transition from monoclinic to trigonal is energetically favourable for CrCl3. © 2011 IOP Publishing Ltd.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program; Computational Physics and Materials Science (CPMS)
Publisher:
IOP Publishing
Journal:
Journal of Physics Condensed Matter
Issue Date:
1-Mar-2011
DOI:
10.1088/0953-8984/23/11/116003
Type:
Article
ISSN:
09538984
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.authorWang, Haoen
dc.contributor.authorEyert, Volkeren
dc.contributor.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-08-03T09:03:14Zen
dc.date.available2015-08-03T09:03:14Zen
dc.date.issued2011-03-01en
dc.identifier.issn09538984en
dc.identifier.doi10.1088/0953-8984/23/11/116003en
dc.identifier.urihttp://hdl.handle.net/10754/561727en
dc.description.abstractWe present results from an electronic structure investigation of the chromium halides CrCl3, CrBr3, and CrI3, as obtained by the linearized augmented plane wave method of density functional theory. Our interest focuses on the chloride. While all three halides display strong ferromagnetic coupling within the halide-Cr-halide triple layers, our emphasis is on differences in the interlayer magnetic coupling. In agreement with experimental results, our calculations indicate ferromagnetic ordering for CrBr3 as well as CrI3. The antiferromagnetic state of CrCl3 can be reproduced by introducing an on-site electron-electron repulsion. However, we observe that the ground state depends critically on the specific approach used. Our results show that a low temperature structural phase transition from monoclinic to trigonal is energetically favourable for CrCl3. © 2011 IOP Publishing Ltd.en
dc.publisherIOP Publishingen
dc.titleElectronic structure and magnetic ordering of the semiconducting chromium trihalides CrCl3, CrBr3, and CrI3en
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.contributor.departmentComputational Physics and Materials Science (CPMS)en
dc.identifier.journalJournal of Physics Condensed Matteren
dc.contributor.institutionCentre for Electronic Correlations and Magnetism, University of Augsburg, D-86135 Augsburg, Germanyen
kaust.authorWang, Haoen
kaust.authorSchwingenschlögl, Udoen
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