Abstract
We present the results of a first-principle full-potential linearized augmented plane wave (FLAPW) method to study the effect of defects on the electronic structure of SrTiO3. In addition, the relaxation of nearest neighbor atoms around those defects were calculated self-consistently. The calculations were performed using the local (spin) density approximations (L(S)DA), for the exchange-correlation potential. SrTiO3 was found to experience an insulator-to-metal transition upon the formation of oxygen vacancies or the substitution of Nb at the Ti site. The formation of oxygen divacancy disclosed additional states below the conduction band edge. The crystalline lattice relaxation showed displacements of atoms in rather large defective region. The magnitudes of atomic movements, however, were not large, normally not exceeding 0.15 Å. Our results were compared to the available experimental observations.
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Hamid, A.S. Atomic and electronic structure of oxygen vacancies and Nb-impurity in SrTiO3 . Appl. Phys. A 97, 829–833 (2009). https://doi.org/10.1007/s00339-009-5322-z
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DOI: https://doi.org/10.1007/s00339-009-5322-z