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Computational Studies and Comparison of Nb‐ and La‐Doped SrTiO 3
Author(s) -
Sánchez P.,
Stashans A.
Publication year - 2002
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/1521-3951(200204)230:2<397::aid-pssb397>3.0.co;2-z
Subject(s) - strontium titanate , tetragonal crystal system , condensed matter physics , doping , impurity , materials science , band gap , valence (chemistry) , crystal structure , lattice (music) , crystallography , chemistry , physics , nanotechnology , thin film , organic chemistry , acoustics
Motivated by the discovery of the superconductivity in strontium titanate doped with a small number of electron carriers, we have performed quantum‐chemical Hartree–Fock calculations to study La‐ and Nb‐doped SrTiO 3 . The crystalline lattice distortion due to these impurities is obtained for both cubic and tetragonal structures, which shows considerable differences for atomic displacement in the defect‐surrounding region for two crystallographic phases. La‐ and Nb‐induced local energy levels are found in the gap between the upper valence band and the conduction band. Electron transfer effects from the local energy levels to the conduction band are observed when the tetragonal SrTiO 3 crystal is doped with the La impurity.