Title Origin of magnetism and quasiparticles properties in Cr-doped $TiO_{2}$ Author da Pieve, F. Matteo, Di, S. Rangel, T. Giantomassi, M. Lamoen, D. Rignanese, G.-M. Gonze, X. Faculty/Department Faculty of Sciences. Physics Publication type article Publication 2013 New York, N.Y. , 2013 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 E-info http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000316683500014&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000316683500014&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000316683500014&DestLinkType=CitingArticles&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 Handle