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Electronic and optical properties of aluminium-doped anatase and rutile TiO2 from ab initio calculations

Abstract:

The electronic-structure and optical properties of aluminium-doped rutile and anatase TiO2 have been investigated using density-functional theory with plane-wave basis sets and pseudopotentials. This was done using the periodic supercell method as implemented within the CASTEP software package with Al concentrations approaching the very low levels present in industrial samples of rutile TiO2. Defect states involving substitution of a titanium atom for an aluminium atom were studied along with...

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Publication status:
Published

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Publisher copy:
10.1103/PhysRevB.81.075111

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Role:
Author
Journal:
Physical Review B
Volume:
81
Issue:
7
Publication date:
2010-02-01
DOI:
EISSN:
1550-235X
ISSN:
1098-0121
Source identifiers:
299956
Language:
English
Pubs id:
pubs:299956
UUID:
uuid:8e8ab20b-b5ac-4060-9756-c9bb8be8d020
Local pid:
pubs:299956
Deposit date:
2013-11-16

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