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Electronic Structure of Intrinsic Point Defects in Perovskite‐Type Crystals
Author(s) -
Fisenko A. V.,
Prosandeev S. A.,
Sachenko V. P.
Publication year - 1986
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/pssb.2221370121
Subject(s) - vacancy defect , perovskite (structure) , acceptor , ion , condensed matter physics , electronic structure , materials science , crystallographic defect , chemistry , physics , crystallography , organic chemistry
Using a tight‐binding model for the transition‐metal perovskite‐type oxides ABO 3 a method of electronic Green function calculation is developed. In the framework of this technique the analytical equations for the local levels of atomic vacancies are obtained. The vacancy potential is calculated in the dielectric approximation including the ion displacements on the long ranges from the vacancy site and the electronic screening in the vicinity of the defect. It is shown that the appearance of the local levels in the forbidden gap is caused by the perturbation potential on the first neighbours of the vacancies. The energies of electronic excitations from the local levels are evaluated using the generalized transition state scheme. Donor levels close to the conduction band for the oxygen vacancy and acceptor levels for the A and B ion vacancy are obtained. The correlation between the results obtained and the physical properties of the perovskite oxides is discussed.