Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Volume 723, Issue 1-3, Pages 135-138Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.theochem.2004.10.008
Keywords
ab initio; DFT; FP-LAPW; anatase; TiO2; electronic properties
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In this paper we compared the electronic properties of the Ge doped anatase TiO2 with that of the pure host lattice. The ab initio calculations were performed by using the full potential-linearized augmented plane wave method (FP-LAPW). The fully optimized structure and the relaxation introduced by the impurity were obtained by minimizing the total energy and atomic forces. The resulted band structure, density of states maybe instructive to the understanding of exceptional behavior in this system. (c) 2004 Elsevier B.V. All rights reserved.
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