Electronic structure and defect states of transition metal doped rutile TiO2
- Authors
- Kim, Yoon Suk; Lee, Sung- Ho; Lee, Kyung Sub; Chung, Yong Chae
- Issue Date
- Sep-2007
- Publisher
- Trans Tech Publications Ltd
- Keywords
- Defect states; Density functional theory; Electronic structure
- Citation
- Solid State Phenomena, v.124-126, no.PART 1, pp.787 - 790
- Indexed
- SCOPUS
- Journal Title
- Solid State Phenomena
- Volume
- 124-126
- Number
- PART 1
- Start Page
- 787
- End Page
- 790
- URI
- https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/179601
- DOI
- 10.4028/www.scientific.net/SSP.124-126.787
- ISSN
- 1012-0394
- 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.
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