Effect of native defects and Co doping on ferromagnetism in HfO2: first-principles calculations.
J Comput Chem
; 32(7): 1298-302, 2011 May.
Article
em En
| MEDLINE
| ID: mdl-21425287
ABSTRACT
First-principles calculations of undoped HfO(2) and cobalt-doped HfO(2) have been carried out to study the magnetic properties of the dielectric material. In contrast to previous reports, it was found that the native defects in HfO(2) could not induce strong ferromagnetism. However, the cobalt substituting hafnium is the most stable defect under oxidation condition, and the ferromagnetic (FM) coupling between the cobalt substitutions is favorable in various configurations. We found that the FM coupling is mediated by the threefold-coordinated oxygen atoms in monoclinic HfO(2) and could be further enhanced in electron-rich condition.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Óxidos
/
Teoria Quântica
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Cobalto
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Háfnio
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Magnetismo
Idioma:
En
Revista:
J Comput Chem
Assunto da revista:
QUIMICA
Ano de publicação:
2011
Tipo de documento:
Article