The importance of the on-site electron-electron interaction for the magnetic coupling in the zigzag spin-chain compound In2VO5

Handle URI:
http://hdl.handle.net/10754/561566
Title:
The importance of the on-site electron-electron interaction for the magnetic coupling in the zigzag spin-chain compound In2VO5
Authors:
Wang, Hao; Schwingenschlögl, Udo ( 0000-0003-4179-7231 )
Abstract:
We present first-principles electronic structure calculations for the zigzag spin-chain compound In2VO5 using the generalized gradient approximation both with and without inclusion of an on-site Coulomb interaction. It has been proposed that In2VO5 is characterized by itinerant V 3d electrons at high temperature and localized electrons at low temperature. Consequently, it is to be expected that electronic correlations play an important role for the magnetic transition from ferromagnetic to antiferromagnetic exchange around 120 K. In this context, we study the electronic and magnetic properties of a set of possible spin configurations. Our calculations show that inclusion of an on-site Coulomb interaction in fact changes the ground state from ferromagnetic to antiferromagnetic. © 2010 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:
27-Sep-2010
DOI:
10.1088/0953-8984/22/41/416002
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.authorSchwingenschlögl, Udoen
dc.date.accessioned2015-08-02T09:14:21Zen
dc.date.available2015-08-02T09:14:21Zen
dc.date.issued2010-09-27en
dc.identifier.issn09538984en
dc.identifier.doi10.1088/0953-8984/22/41/416002en
dc.identifier.urihttp://hdl.handle.net/10754/561566en
dc.description.abstractWe present first-principles electronic structure calculations for the zigzag spin-chain compound In2VO5 using the generalized gradient approximation both with and without inclusion of an on-site Coulomb interaction. It has been proposed that In2VO5 is characterized by itinerant V 3d electrons at high temperature and localized electrons at low temperature. Consequently, it is to be expected that electronic correlations play an important role for the magnetic transition from ferromagnetic to antiferromagnetic exchange around 120 K. In this context, we study the electronic and magnetic properties of a set of possible spin configurations. Our calculations show that inclusion of an on-site Coulomb interaction in fact changes the ground state from ferromagnetic to antiferromagnetic. © 2010 IOP Publishing Ltd.en
dc.publisherIOP Publishingen
dc.titleThe importance of the on-site electron-electron interaction for the magnetic coupling in the zigzag spin-chain compound In2VO5en
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
kaust.authorWang, Haoen
kaust.authorSchwingenschlögl, Udoen
All Items in KAUST are protected by copyright, with all rights reserved, unless otherwise indicated.