Paper Title:
First-Principles Calculations on Pure and Ga-Doped Anatase TiO2
  Abstract

First-principles calculations using the plane-wave pseudo-potential (PWPP) method based on the density functional theory (DFT) is employed to study the crystal structure, band gap, density of states of anatase TiO2 doped with gadolinium (Gd). The generalized gradient approximation (GGA) based on exchange-correlation energy optimization is employed to calculate them. The calculated results demonstrate that the mixing of gadolinium dopants induces states with original titanium 3d and oxygen 2p valence band attributes to the band gap narrowing. This can enhance the photocatalytic activity of anatase TiO2.

  Info
Periodical
Advanced Materials Research (Volumes 156-157)
Edited by
Jingtao Han, Zhengyi Jiang and Sihai Jiao
Pages
1385-1388
DOI
10.4028/www.scientific.net/AMR.156-157.1385
Citation
R. Q. Xu, L. F. Yao, L. Li, S. Wang, L. L. Tian, X. L. Fang, "First-Principles Calculations on Pure and Ga-Doped Anatase TiO2", Advanced Materials Research, Vols. 156-157, pp. 1385-1388, 2011
Online since
October 2010
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