Wu, Hua ORCID: 0000-0003-1280-202X, Stroppa, Alessandro
ORCID: 0000-0003-1000-4745, Sakong, Sung
ORCID: 0000-0001-9777-7489, Picozzi, Silvia
ORCID: 0000-0002-3232-788X, Scheffler, Matthias
ORCID: 0000-0002-1280-9873 and Kratzer, Peter
(2010).
Magnetism in C- or N-doped MgO and ZnO: A Density-Functional Study of Impurity Pairs.
Phys. Rev. Lett., 105 (26).
COLLEGE PK:
AMER PHYSICAL SOC.
ISSN 0031-9007
Abstract
It is shown that substitution of C or N for O recently proposed as a way to create ferromagnetism in otherwise nonmagnetic oxide insulators is curtailed by formation of impurity pairs, and the resultant C-2 spin 1 dimers as well as the isoelectronic N-2(2+) interact antiferromagnetically in p-type MgO. For C-doped ZnO, however, we demonstrate using the Heyd-Scuseria-Ernzerhof hybrid functional that a resonance of the spin-polarized C-2 pp pi* states with the host conduction band results in a long-range ferromagnetic interaction. Magnetism of open-shell impurity molecules is proposed as a possible route to d(0)-ferromagnetism in oxide spintronic materials.
Item Type: | Journal Article | ||||||||||||||||||||||||||||
Creators: |
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URN: | urn:nbn:de:hbz:38-490408 | ||||||||||||||||||||||||||||
DOI: | 10.1103/PhysRevLett.105.267203 | ||||||||||||||||||||||||||||
Journal or Publication Title: | Phys. Rev. Lett. | ||||||||||||||||||||||||||||
Volume: | 105 | ||||||||||||||||||||||||||||
Number: | 26 | ||||||||||||||||||||||||||||
Date: | 2010 | ||||||||||||||||||||||||||||
Publisher: | AMER PHYSICAL SOC | ||||||||||||||||||||||||||||
Place of Publication: | COLLEGE PK | ||||||||||||||||||||||||||||
ISSN: | 0031-9007 | ||||||||||||||||||||||||||||
Language: | English | ||||||||||||||||||||||||||||
Faculty: | Unspecified | ||||||||||||||||||||||||||||
Divisions: | Unspecified | ||||||||||||||||||||||||||||
Subjects: | no entry | ||||||||||||||||||||||||||||
Uncontrolled Keywords: |
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URI: | http://kups.ub.uni-koeln.de/id/eprint/49040 |
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