Vacancy defects in strontium titanate: Ab initio calculation

被引：30

作者：

Djermouni, M. ^{[1
]}

Zaoui, A. ^{[1
]}

Kacimi, S. ^{[1
]}

Bouhafs, B. ^{[1
]}

机构：

[1] Univ Djillali Liabes Sidi Bel Abbes, Dept Phys, Modelling & Simulat Mat Sci Lab, Sidi Bel Abbes 22000, Algeria

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2010年 / 49卷 / 04期

关键词：

Perovskites; Oxygen vacancies; Electronic structure; Ab initio calculations; BRILLOUIN-ZONE INTEGRATIONS; OPTICAL-PROPERTIES; ELECTRONIC-STRUCTURE; SRTIO3; 1ST-PRINCIPLES; BATIO3; PBTIO3; FERROELECTRICITY; SIMULATIONS; PEROVSKITES;

D O I：

10.1016/j.commatsci.2010.06.045

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A full-potential linearized-augmented plane-wave calculation was used to study structural and electronic properties of defected SrTiO3 with two concentrations of oxygen vacancies. These properties were found to remarkably depend on the oxygen vacancy concentration. The defect states associated with oxygen vacancies are identified within the energy gap. The ground state properties, equilibrium lattice constants, bulk moduli, the formation energy, densities of electron states, band structures and charge density are determined and discussed for this compound. It is found that an oxygen vacancy creates more localized in-gap states. With increasing oxygen deficiency, the electrons left behind by oxygen removal not only localize on Sr (Ti) 3d orbitals but also on the vacancy sites. Model structures of 2 x 2 x n (n = 1, 2, 3 and 4) supercells are used. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：904 / 909

页数：6

共 44 条

[1] The chemical bond and atomic displacements in SrTiO3 from x-ray diffraction analysis [J].