First-principles study of bulk and surface oxygen vacancies in SrTiO3 crystal

被引：101

作者：

Alexandrov, V. E. ^{[1
]}

Kotomin, E. A. ^{[1
,2
]}

Maier, J. ^{[1
]}

Evarestov, R. A. ^{[3
]}

机构：

[1] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany

[2] Latvian State Univ, Inst Solid State Phys, LV-1063 Riga, Latvia

[3] St Petersburg State Univ, Dept Quantum Chem, Stary Peterhof 198504, Russia

来源：

EUROPEAN PHYSICAL JOURNAL B | 2009年 / 72卷 / 01期

关键词：

ELECTRONIC-STRUCTURE; STRONTIUM-TITANATE; AB-INITIO; PEROVSKITE; DEFECTS; BATIO3; OXIDES; DFT;

D O I：

10.1140/epjb/e2009-00339-4

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The structural and electronic properties of the neutral and positively charged oxygen vacancies (F and F+ centres) in the bulk and on the (001) surfaces of SrTiO3 crystal are examined within the hybrid Hartree-Fock and density functional theory (HF-DFT) method based upon the linear combination of atomic orbital (LCAO) approach. A comparison of the formation energy for surface and bulk defects indicates a perceptible propensity for the segregation of neutral and charged vacancies to both SrO and TiO2 surface terminations with a preference in the latter case which is important for interpretation of space charge effects at ceramic interfaces. It is found that the vacancies reveal more shallow energy levels in the band gap on surfaces rather than in the bulk, in particular, on the TiO2 surface. The charged F+ centre has significantly deeper energy levels both in bulk and on the surfaces, as compared with the neutral F centre.

引用

页码：53 / 57

页数：5

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