期刊
PHYSICS LETTERS A
卷 374, 期 4, 页码 628-631出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.physleta.2009.11.034
关键词
P-doped ZnO; Ferromagnetism; First-principles calculation
资金
- Specialized Research Fund for the Doctoral Program of Higher Education [200801830010]
- National Fund for Fostering Talents of Basic Science [J0730311]
The electronic structure and magnetic properties of nonmagnetic phosphorus doped ZnO are investigated using first-principles calculation. Both generalized gradient approximation (GGA) and GGA+U calculations show that each substitutional P atom in ZnO induces a magnetic moment of about 1-0 mu(B), which come mainly from the partially filled p orbitals of the substitutional P and its 12 second neighboring O atoms. The magnetic coupling between the moments induced by P doping is ferromagnetic. The calculated electronic structures indicate that the ferromagnetic coupling can be explained in terms of the two band coupling model. (C) 2009 Elsevier B.V. All rights reserved.
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