| Record |
| Author |
da Pieve, F.; Di Matteo, S.; Rangel, T.; Giantomassi, M.; Lamoen, D.; Rignanese, G.-M.; Gonze, X. |
| Title |
Origin of magnetism and quasiparticles properties in Cr-doped TiO2 |
Type |
A1 Journal article |
| Year |
2013 |
Publication |
Physical review letters |
Abbreviated Journal |
Phys Rev Lett |
| Volume |
110 |
Issue |
13 |
Pages |
136402-136405 |
| Keywords |
A1 Journal article; Electron microscopy for materials research (EMAT) |
| 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. |
| Address |
|
| Corporate Author |
|
Thesis |
|
| Publisher |
|
Place of Publication |
New York, N.Y. |
Editor |
|
| Language |
|
Wos |
000316683500014 |
Publication Date |
2013-03-25 |
| Series Editor |
|
Series Title |
|
Abbreviated Series Title |
|
| Series Volume |
|
Series Issue |
|
Edition |
|
| ISSN |
0031-9007;1079-7114; |
ISBN |
|
Additional Links |
UA library record; WoS full record; WoS citing articles |
| Impact Factor |
8.462 |
Times cited |
15 |
Open Access |
|
| Notes |
Goa; Iwt |
Approved  |
Most recent IF: 8.462; 2013 IF: 7.728 |
| Call Number |
UA @ lucian @ c:irua:107281 |
Serial |
2524 |
| Permanent link to this record |
