First-principles study on the (111) surface of half-metallic rocksalt VPo |
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| Authors: | Jabbar M. Khalaf Al-zyadi G.Y. Gao Kai-Lun Yao |
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| Affiliation: | 1. School of Physics and Wuhan National High Magnetic Field Center, Huazhong University of Science and Technology, Wuhan 430074, China;2. University of Basrah, College of Education, Department of Physics, Iraq;3. International Center of Materials Physics, Chinese Academy of Sciences, Shenyang 110015, China;1. Modern Experiment Technology Center, Anhui University, Hefei 230039, China;2. Zaozhuang Vocational College of Science and Technology, Tengzhou 277500, China;1. Institute of Automation and Control Processes, FEB RAS. 5, Radio Str., 690041 Vladivostok, Russia;2. Far-East Federal University, Physics Department, 8 Sukhanova Str., 690950 Vladivostok, Russia |
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| Abstract: | In this work, we have probed the structural, electronic, and magnetic properties of the (111) surface of rocksalt (RS) VPo. The first-principles full-potential linearized augmented plane-wave method is used. Bulk VPo is found to be a half-metallic ferromagnet at equilibrium lattice constant (0.59 nm) with a total spin magnetic moment of 3.0 μB per formula unit. At the same equilibrium lattice constant, the V-terminated (111) surface preserves the half-metallic characteristics of the bulk VPo, however, the surface states destroy the gap in the minority spin band of the Po-terminated (111) surface. We also discuss the surface stability. |
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