Ab initio study of bulk and surface iron defects in SrTiO3

被引：8
|
作者：
Alexandrov, V. E. [1 ]
Evarestov, R. A. [2 ]
Kotomin, E. A. [1 ,3 ]
Maier, J. [1 ]
机构：
[1] Max Planck Inst Festkorperforsch, Heisenbergstr 1, D-70569 Stuttgart, Germany
[2] St Petersburg State Univ, Dept Quantum Chem, Stary Peterhof 198504, Russia
[3] Univ Latvia, Inst Solid State Phys, LV-1063 Riga, Latvia
来源：
AB INITIO SIMULATION OF CRYSTALLINE SOLIDS: HISTORY AND PROSPECTS - CONTRIBUTIONS IN HONOR OF CESARE PISANI | 2008年 / 117卷
关键词：
D O I：
10.1088/1742-6596/117/1/012001
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Hybrid HF-DFT LCAO approach with B3PW exchange-correlation functional was employed for the calculations of bulk and surface Fe4+ impurities in SrTiO3 for various iron contents. Structural and energetic changes in the host material induced by defect incorporation were particularly addressed. The calculated Jahn-Teller distortion around the iron defects in the bulk were compared with recent experimental EXAFS results. It was found that the iron defects have propensity to segregate to the (001) surface and substantially reduce the basic properties of SrO-terminated surface.
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页数：6
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