https://doi.org/10.1140/epjb/e2008-00303-x
Stability and magnetism of vacancy in NiO: a GGA+U study
1
Department of Physics, Xiangtan University,
Key Laboratory of Low Dimensional Materials & Application Technology (Xiangtan University), Ministry of Education, Hunan Province 411105, P.R. China
2
School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, P.R. China
Corresponding author: a tangbiyu@xtu.edu.cn
Received:
24
October
2007
Revised:
19
May
2008
Published online:
25
July
2008
Native vacancy defects in typical strongly correlated oxides NiO have been investigated using the GGA+U method. 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 native p-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.
PACS: 61.72. J- – Point defects and defect clusters / 71.27. +a – Strongly correlated electron systems; heavy fermions / 71.15. Mb – Density functional theory, local density approximation, gradient and other corrections
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2008
