Ab initio calculations of electronic properties of pure and Ge doped anatase TiO2

被引：14

作者：

Chen, Q ^{[1
]}

Cao, HH ^{[1
]}

机构：

[1] Beijing Univ Aeronaut & Astronaut, Sch Sci, Beijing 100083, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2005年 / 723卷 / 1-3期

关键词：

ab initio; DFT; FP-LAPW; anatase; TiO2; electronic properties;

D O I：

10.1016/j.theochem.2004.10.008

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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.

引用

页码：135 / 138

页数：4

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