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EFFECT OF RELAXATION ON THE ENERGETICS AND STRUCTURE OF ANATASETiO2(101) SURFACE

Author

Listed:
  • XIN-GUO MA

    (Department of Physics, Huazhong University of Science and Technology, Wuhan, 430074, China)

  • CHAO-QUN TANG

    (Department of Physics, Huazhong University of Science and Technology, Wuhan, 430074, China)

  • XIAO-HUA YANG

    (Department of Control Science and Engineering, Huazhong University of Science and Technology, Wuhan, 430074, China)

Abstract

A systematic study of unrelaxed and relaxed surface characters on theTiO2(101) surface has been carried out by first-principles calculations using plane-wave pseudopotential method. We find thatO2catoms have an inward relaxation of 0.012 Å andTi5catoms have an outward relaxation of 0.155 Å by taking a 24-layer slab with 5 Å vacuum width to consider the atomic relaxations, in good agreement with other theoretical values. The slab thickness has significant effect on the quality of band structure and density of states, and 24-layer slab is sufficient to present the electronic properties ofTiO2(101) surface. Atomic relaxations result in a large transfer of surface charges from outermost layer to inner layer, and the surface bonds have a rehybridization, which makes the ionization reduce and the covalence increase; we believe that it causes the surface bond shorten. A fine analysis of band structure and density of states of theTiO2(101) surface shows that the surface relaxation induces the transformation from semi-metallic to semiconducting characteristic.

Suggested Citation

  • Xin-Guo Ma & Chao-Qun Tang & Xiao-Hua Yang, 2006. "EFFECT OF RELAXATION ON THE ENERGETICS AND STRUCTURE OF ANATASETiO2(101) SURFACE," Surface Review and Letters (SRL), World Scientific Publishing Co. Pte. Ltd., vol. 13(06), pages 825-831.
    • Handle: RePEc:wsi:srlxxx:v:13:y:2006:i:06:n:s0218625x06008931
    DOI: 10.1142/S0218625X06008931
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    Keywords

    Anatase; TiO2; surface relaxation; electronic structure; DFT;
    All these keywords.

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