In:
Advanced Materials Research, Trans Tech Publications, Ltd., Vol. 156-157 ( 2010-10), p. 1385-1388
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.
Type of Medium:
Online Resource
ISSN:
1662-8985
DOI:
10.4028/www.scientific.net/AMR.156-157
DOI:
10.4028/www.scientific.net/AMR.156-157.1385
Language:
Unknown
Publisher:
Trans Tech Publications, Ltd.
Publication Date:
2010
detail.hit.zdb_id:
2265002-7
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