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Role of oxygen vacancies in the origin of ferromagnetism in Mn‐doped ZnO
Author(s) -
Wang Qianjin,
Wang Jinbin,
Zhong Xiangli,
Tan Qiuhong,
Zhou Yichun
Publication year - 2011
Publication title -
crystal research and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.377
H-Index - 64
eISSN - 1521-4079
pISSN - 0232-1300
DOI - 10.1002/crat.201100263
Subject(s) - ferromagnetism , oxygen , doping , condensed matter physics , materials science , lattice (music) , chemistry , crystallography , physics , organic chemistry , acoustics
Abstract The relationship between the oxygen vacancy and ferromagnetism in Mn‐doped ZnO has been studied based on the first‐principles calculations. Three possible charge states of oxygen vacancies, i.e., neutral ( V O 0 ), 1+ ( V O 1+ ) and 2+ ( V O 2+ ) are considered. Results show that the lattice relaxations around oxygen vacancies are large difference under different charge states. It is found that V O 1+ and V O 2+ oxygen vacancies induce ferromagnetism. However, Mn‐doped ZnO system shows ferromagnetism with V O 0 oxygen vacancies in hydrogenated environment, the ferromagnetism is attributed to the interstitial H, which forms a bridge bond and mediates d ‐ d coupling and stabilizes the ferromagnetic state. (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)