ELECTRONIC STRUCTURES AND THE STABILITY OFMgOSURFACE: DENSITY FUNCTIONAL STUDY

Dian-Na Zhang, Li Zhao, Jia-Fu Wang and Yan-Li Li ()
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Dian-Na Zhang: Department of Physics, School of Science, Wuhan University of Technology, Wuhan 430070, P. R. China
Li Zhao: Department of Physics, School of Science, Wuhan University of Technology, Wuhan 430070, P. R. China
Jia-Fu Wang: Department of Physics, School of Science, Wuhan University of Technology, Wuhan 430070, P. R. China
Yan-Li Li: Department of Physics, School of Science, Wuhan University of Technology, Wuhan 430070, P. R. China

Surface Review and Letters (SRL), 2015, vol. 22, issue 03, 1-9

Abstract: The electronic structures and the stability of the low-index surface (001), (011) and (111) forMgOwere investigated by first-principles method based on density functional theory (DFT). We analyzed the stability of theMgOslab in equilibrium with an arbitrary oxygen environment. The density of states (DOS) and the band structures ofMgOslabs were calculated and compared with those of the bulkMgO. Our calculation results reveal that the stabilities of the surface vary with the change ofOchemical potential. In addition, the (001) and (011) surfaces are semiconductors, which are similar to that of the bulkMgO. However, theMgO(111)surface exhibits metallic property due to the effect of the surface states, which is different from that of the bulkMgO.

Keywords: Density functional theory; surface; electronic structures; 73.20.At; 71.15.Mb; 71.15.Nc; 68.47.De; 68.47.Fg (search for similar items in EconPapers)
Date: 2015
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DOI: 10.1142/S0218625X15500377

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