TY - JOUR
T1 - Roles of oxygen vacancy on ferromagnetism in Ni doped In2O 3
T2 - A hybrid functional study
AU - Wang, V.
AU - You, C. Y.
AU - He, H. P.
AU - Ma, D. M.
AU - Mizuseki, H.
AU - Kawazoe, Y.
N1 - Funding Information:
Wang acknowledges the support of the Natural National Science Foundation of Shaanxi Province (Grant no. 2013JQ1021 ). You acknowledges the support of the NSFC (No. 51171148 ). Ma acknowledges the support of the Scientific Research Program Funded by Shaanxi Provincial Education Department , China (Program no. 2010JK743 ). The calculations were performed on the HITACHI SR16000 supercomputer at the Institute for Materials Research of Tohoku University, Japan.
Copyright:
Copyright 2013 Elsevier B.V., All rights reserved.
PY - 2013
Y1 - 2013
N2 - The roles of oxygen vacancies on the electronic and magnetic properties of Ni doped In2O3 have been studied by first-principles calculations based on hybrid functional theory. Our results predict that the Ni-doped In2O3 system displays a ferromagnetic semiconducting character. However, the presence of oxygen vacancies results in antiferromagnetic coupling between the neighboring Ni pair bridged by an oxygen vacancy. The antiferromagnetic coupling is found to arise from the predominant role of superexchange due to the strong Ni 3d-O 2p hybridization. Consequently, the oxygen vacancies play a key role in the lower saturation magnetization of Ni:In2O3 polycrystalline sample, as observed in experiments.
AB - The roles of oxygen vacancies on the electronic and magnetic properties of Ni doped In2O3 have been studied by first-principles calculations based on hybrid functional theory. Our results predict that the Ni-doped In2O3 system displays a ferromagnetic semiconducting character. However, the presence of oxygen vacancies results in antiferromagnetic coupling between the neighboring Ni pair bridged by an oxygen vacancy. The antiferromagnetic coupling is found to arise from the predominant role of superexchange due to the strong Ni 3d-O 2p hybridization. Consequently, the oxygen vacancies play a key role in the lower saturation magnetization of Ni:In2O3 polycrystalline sample, as observed in experiments.
KW - Hybrid density functional theory
KW - Indium oxide
KW - Nickel dopant
KW - Oxygen vacancy
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U2 - 10.1016/j.jmmm.2013.08.001
DO - 10.1016/j.jmmm.2013.08.001
M3 - Article
AN - SCOPUS:84884760588
VL - 348
SP - 55
EP - 60
JO - Journal of Magnetism and Magnetic Materials
JF - Journal of Magnetism and Magnetic Materials
SN - 0304-8853
ER -