Nonconventional magnetism in pristine and alkali doped In2O3: Density functional study
作者： L. X. Guan , J. G. Tao , C. H. A. Huan , J. L. Kuo , L. Wang
DOI: 10.1063/1.3504615
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摘要: Using In2O3 as a host matrix, extensive calculations based on density functional theory have been carried out to understand the electronic and magnetic properties of native defects, alkali alkaline-earth metal substitutions disputed in recent theoretical experimental studies. Our show that magnetism undoped is originated from In vacancies (VIn) instead O vacancies. The ferromagnetic (FM) coupling between moments introduced by VIn found strong enough achieve room temperature ferromagnetism. Moreover, FM also strongly favored doping cases with negative formation energy. For all XIn (XIn=VIn, LiIn, NaIn, KIn) doped In2O3, induced are mainly localized first shell atoms around sites. defects activated intra- intercorrelation XIn–6ONN complexes. A XIn–ONN–InNN–ONN–XIn chain required mediate long-range coupling. How...
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