期刊
JOURNAL OF APPLIED PHYSICS
卷 107, 期 10, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.3428473
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资金
- Specialized Research Fund for the Doctoral Program of Higher Education [200801830010]
- National Fund for Fostering Talents of Basic Science [J0730311]
The effects of Ni dopants and O vacancies on the electronic structure and magnetic properties of Ni-doped SnO2 are studied using the first-principles density functional calculation. Both of generalized gradient approximation (GGA (and GGA+U calculations show that substitutional Ni atoms at Sn sites cannot induce magnetic moment in Ni-doped SnO2 without O vacancy. O vacancies prefer to locate near Ni atoms and induce the magnetic moments at Ni atom and its nearest O atoms. Moreover, O vacancies in a chain connecting two Ni atoms of large distance can lead to a long-range ferromagnetic (FM (coupling between the two Ni atoms. The strength of coupling calculated by GGA+U is about triple that calculated by GGA. The spin density distribution shows that the long-range FM coupling between two Ni atoms can be explained in terms of the bound magnetic polaron model. (C) 2010 American Institute of Physics. [doi: 10.1063/1.3428473]
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