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

Xin-Guo Ma (), Chao-Qun Tang () and Xiao-Hua Yang
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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

Surface Review and Letters (SRL), 2006, vol. 13, issue 06, 825-831

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.

Keywords: Anatase; TiO2; surface relaxation; electronic structure; DFT (search for similar items in EconPapers)
Date: 2006
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DOI: 10.1142/S0218625X06008931

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