Results from electron paramagnetic resonance (EPR) and electron-nuclear double resonance (ENDOR) experiments are used to establish the model for the ground state of the singly ionized oxygen vacancy in the interior of bulk rutile TiO2 crystals. Hyperfine from 47Ti and 49Ti nuclei show that the unpaired electron in this S = 1/2 defect is localized on one titanium ion adjacent to the oxygen vacancy (i.e., the spin is not shared by two titanium ions). These defects are formed at low temperature (∼35 K) in as-grown oxidized crystals when sub-band-gap 442 nm laser light converts doubly ionized nonparamagnetic oxygen vacancies to the singly ionized paramagnetic charge state. The g matrix is obtained from EPR spectra and the 47Ti and 49Ti hyperfine and nuclear electric quadrupole matrices (A and Q) are obtained from ENDOR spectra. Principal values of the 47Ti and 49Ti hyperfine matrices are 64.54, 11.57, and 33.34 MHz. All the matrices have a principal axis along the [001] direction. In the basal plane, principal axes of the hyperfine and quadrupole matrices also coincide. The principal axes of the g matrix in the basal plane, however, deviate significantly from those of the A and Q matrices, thus indicating mixing of d orbitals due to the low symmetry at the Ti3+ ion site and participation of excited-state orbitals.
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21 September 2013
Research Article|
September 16 2013
Ground state of the singly ionized oxygen vacancy in rutile TiO2 Available to Purchase
A. T. Brant;
A. T. Brant
1
Department of Engineering Physics, Air Force Institute of Technology
, Wright-Patterson Air Force Base, Ohio 45433, USA
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N. C. Giles;
N. C. Giles
1
Department of Engineering Physics, Air Force Institute of Technology
, Wright-Patterson Air Force Base, Ohio 45433, USA
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Shan Yang (杨山);
Shan Yang (杨山)
a)
2
Department of Physics, West Virginia University
, Morgantown, West Virginia 26505, USA
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M. A. R. Sarker;
M. A. R. Sarker
b)
3
Center for Crystal Science and Technology, University of Yamanashi
, 7-32 Miyamae, Kofu Yamanashi 400-8511, Japan
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S. Watauchi;
S. Watauchi
3
Center for Crystal Science and Technology, University of Yamanashi
, 7-32 Miyamae, Kofu Yamanashi 400-8511, Japan
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M. Nagao;
M. Nagao
3
Center for Crystal Science and Technology, University of Yamanashi
, 7-32 Miyamae, Kofu Yamanashi 400-8511, Japan
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I. Tanaka;
I. Tanaka
3
Center for Crystal Science and Technology, University of Yamanashi
, 7-32 Miyamae, Kofu Yamanashi 400-8511, Japan
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D. A. Tryk;
D. A. Tryk
4
Fuel Cell Nanomaterials Center, University of Yamanashi
, 6-43 Miyamae-cho, Kofu, Yamanashi 400-0021, Japan
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A. Manivannan;
A. Manivannan
5
National Energy Technology Laboratory
, Morgantown, West Virginia 26507, USA
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L. E. Halliburton
L. E. Halliburton
c)
2
Department of Physics, West Virginia University
, Morgantown, West Virginia 26505, USA
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A. T. Brant
1
N. C. Giles
1
Shan Yang (杨山)
2,a)
M. A. R. Sarker
3,b)
S. Watauchi
3
M. Nagao
3
I. Tanaka
3
D. A. Tryk
4
A. Manivannan
5
L. E. Halliburton
2,c)
1
Department of Engineering Physics, Air Force Institute of Technology
, Wright-Patterson Air Force Base, Ohio 45433, USA
2
Department of Physics, West Virginia University
, Morgantown, West Virginia 26505, USA
3
Center for Crystal Science and Technology, University of Yamanashi
, 7-32 Miyamae, Kofu Yamanashi 400-8511, Japan
4
Fuel Cell Nanomaterials Center, University of Yamanashi
, 6-43 Miyamae-cho, Kofu, Yamanashi 400-0021, Japan
5
National Energy Technology Laboratory
, Morgantown, West Virginia 26507, USA
a)
Present address: Mechanical and Aerospace Engineering Department, Case Western Reserve University, Cleveland, Ohio 44106, USA.
b)
Permanent address: Department of Physics, University of Rajshahi, Rajshahi 6205, Bangladesh.
c)
Author to whom correspondence should be addressed. Electronic mail: [email protected]
J. Appl. Phys. 114, 113702 (2013)
Article history
Received:
July 24 2013
Accepted:
August 14 2013
Citation
A. T. Brant, N. C. Giles, Shan Yang, M. A. R. Sarker, S. Watauchi, M. Nagao, I. Tanaka, D. A. Tryk, A. Manivannan, L. E. Halliburton; Ground state of the singly ionized oxygen vacancy in rutile TiO2. J. Appl. Phys. 21 September 2013; 114 (11): 113702. https://doi.org/10.1063/1.4819805
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