Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
9591709 | Journal of Molecular Structure: THEOCHEM | 2005 | 4 Pages |
Abstract
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.
Related Topics
Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
Qiang Chen, Hong-Hong Cao,