Electronic Structure of Intrinsic Point Defects in Perovskite‐Type Crystals
作者:
A. V. Fisenko,
S. A. Prosandeev,
V. P. Sachenko,
期刊:
physica status solidi (b)
(WILEY Available online 1986)
卷期:
Volume 137,
issue 1
页码: 187-197
ISSN:0370-1972
年代: 1986
DOI:10.1002/pssb.2221370121
出版商: WILEY‐VCH Verlag
数据来源: WILEY
摘要:
AbstractUsing a tight‐binding model for the transition‐metal perovskite‐type oxides ABO3a 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 disc
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