Paper Title:
Electronic Structure and Defect States of Transition Metal Doped Rutile TiO2
  Abstract

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, S. H. Lee, K. S. Lee, Y. C. Chung, "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
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Price
$32.00
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