Electronic Structure and Defect States of Transition Metal Doped Rutile TiO2

Abstract:

Article Preview

The electronic structure and defect states of 6.25% transition metal (TM = Fe and Co) doped rutile titanium dioxide were investigated by ab initio ultrasoft pseudopotential plane wave method based on density functional theory. When a Fe or Co atom was substituted for a Ti site of TiO2 lattice, additional unoccupied 3d-states of TM appeared as defect states in band-gap and occupied 3d-states represented metallic behavior (half-filled states).It was found that two occupied defect states and one half-filled defect state were the 3d-states of TM from the calculation of band decomposed charge density. The higher unoccupied states were hybridized with unoccupied oxygen 2p-states and located at the middle of band-gap.

Info:

Periodical:

Solid State Phenomena (Volumes 124-126)

Edited by:

Byung Tae Ahn, Hyeongtag Jeon, Bo Young Hur, Kibae Kim and Jong Wan Park

Pages:

787-790

DOI:

10.4028/www.scientific.net/SSP.124-126.787

Citation:

Y. S. Kim et al., "Electronic Structure and Defect States of Transition Metal Doped Rutile TiO2", Solid State Phenomena, Vols. 124-126, pp. 787-790, 2007

Online since:

June 2007

Export:

Price:

$35.00

In order to see related information, you need to Login.

In order to see related information, you need to Login.