Stability and magnetism of vacancy in NiO: A GGA+U study
Stability and magnetism of vacancy in NiO: A GGA+U study
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DOI：
10.1140/epjb/e2008-00303-x
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发表时间：
2008-07
期刊：
影响因子：
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通讯作者：
Wei‐Bing Zhang;N. Yu;W. Y. Yu;Bi‐Yu Tang
中科院分区：
文献类型：
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作者：
Wei‐Bing Zhang;N. Yu;W. Y. Yu;Bi‐Yu Tang
用GGA+ U方法研究了典型强关联氧化物NiO中的本征空位缺陷。测定了不同条件下的缺陷形成能，研究了空位引起的磁性。结果表明，在富氧条件下，主要的缺陷是Ni空位，最稳定的电离态随费米能级的不同而不同。Ni空位形成浅受主，表明本征型导电性来源于阳离子空位。另外，在引入Ni空位后，根据阳离子空位电离状态的不同，可以形成半金属反铁磁体或半金属铁磁体。
Native vacancy defects in typical strongly correlated oxides NiO have been investigated using the GGA+Umethod. The defect formation energies under different conditions are determined and magnetisms induced by vacancies are studied. Our results indicate that the predominant defect is Ni vacancy under oxygen-rich condition and the most stable ionization state varies with different Fermi level. The Ni vacancy forms shallow acceptor, suggesting the nativep-type conductivity originates from the cation vacancy. In addition, after introducing a Ni vacancy, a half-metallic antiferromagnet or half-metallic ferromagnet can form according to different ionization state of cation vacancy.