Title
Origin of magnetism and quasiparticles properties in Cr-doped <tex>$TiO_{2}$</tex> Origin of magnetism and quasiparticles properties in Cr-doped <tex>$TiO_{2}$</tex>
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
New York, N.Y. ,
Subject
Physics
Source (journal)
Physical review letters. - New York, N.Y.
Volume/pages
110(2013) :13 , p. 1-5
ISSN
0031-9007
Article Reference
136402
Carrier
E-only publicatie
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
Combining the local spin density approximation (LSDA)+U and an analysis of superexchange interactions beyond density functional theory, we describe the magnetic ground state of Cr-doped TiO2, an intensively studied and debated dilute magnetic oxide. In parallel, we correct our LSDA+U (+ superexchange) ground state through GW corrections (GW@LSDA+U) that reproduce the position of the impurity states and the band gaps in satisfying agreement with experiments. Because of the different topological coordinations of Cr-Cr bonds in the ground states of rutile and anatase, superexchange interactions induce either ferromagnetic or antiferromagnetic couplings of Cr ions. In Cr-doped anatase, this interaction leads to a new mechanism which stabilizes a (nonrobust) ferromagnetic ground state, in keeping with experimental evidence, without the need to invoke F-center exchange. The interplay between structural defects and vacancies in contributing to the superexchange is also unveiled.
Full text (open access)
https://repository.uantwerpen.be/docman/irua/010b59/537e4daf.pdf
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