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Title: Total energy study of the microscopic structure and electronic properties of tetragonal perovskite SrTiO{sub 3}

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.
Authors:
 [1] ;  [2]
  1. Departamento de Ciencias Básicas, Universidad Autónoma Metropolitana-Azcapotzalco, Av. San Pablo 180, 02200 México, D.F. (Mexico)
  2. Departamento de Física, Centro de Investigación y de Estudios Avanzados del Instituto Politécnico Nacional, A.P. 14740, México, D.F. (Mexico)
Publication Date:
OSTI Identifier:
22280311
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1598; Journal 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)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; APPROXIMATIONS; ATOMS; COMPARATIVE EVALUATIONS; CUBIC LATTICES; OXYGEN; PEROVSKITE; POTENTIALS; RELATIVISTIC RANGE; STRESSES; STRONTIUM TITANATES; TETRAGONAL LATTICES; TITANIUM; VACANCIES; WAVE PROPAGATION