Total energy study of the microscopic structure and electronic properties of tetragonal perovskite SrTiO{sub 3}
- Departamento de Física, Centro de Investigación y de Estudios Avanzados del Instituto Politécnico Nacional, A.P. 14740, México, D.F. (Mexico)
To study the structural and electronic properties of cubic perovskite SrTiO{sub 3} and its stress-induced tetragonal phase, we have performed total energy calculations and studied the effect of oxygen vacancies on the electronic properties of tetragonal perovskite SrTiO{sub 3}. The method used was the relativistic full-potential linearized augmented plane wave (FLAPW) method. To obtain the geometry that minimizes the total energy, we relaxed the internal atomic sites of the tetragonal cell. As a result of this procedure, we have found that the titanium atoms move toward the plane of the vacancy by 0.03 Å, and the apical oxygen atoms move to the same plane by approximately 0.14 Å. These results are discussed in comparison with experimental data.
- OSTI ID:
- 22280311
- Journal Information:
- AIP Conference Proceedings, Vol. 1598, Issue 1; Conference: LDSD 2011: 7. international conference on low dimensional structures and devices, Telchac (Mexico), 22-27 May 2011; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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