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ELECTRONIC STRUCTURES AND THE STABILITY OFMgOSURFACE: DENSITY FUNCTIONAL STUDY

Author

Listed:
  • 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)

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.

Suggested Citation

  • Dian-Na Zhang & Li Zhao & Jia-Fu Wang & Yan-Li Li, 2015. "ELECTRONIC STRUCTURES AND THE STABILITY OFMgOSURFACE: DENSITY FUNCTIONAL STUDY," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 22(03), pages 1-9.
    • Handle: RePEc:wsi:srlxxx:v:22:y:2015:i:03:n:s0218625x15500377
    DOI: 10.1142/S0218625X15500377
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