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.

引用

页数：6

共 50 条

[21] Stabilities of the Intrinsic Defects on SrTiO3 Surface and SrTiO3/LaAlO3 Interface
Gu, Mingqiang
Wang, Jianli
Wu, X. S.
Zhang, G. P.
JOURNAL OF PHYSICAL CHEMISTRY C, 2012, 116 (47): : 24993 - 24998
[22] Electronic and optical properties of SrTiO3 under pressure effect: Ab initio study
Khaber, L.
Beniaiche, A.
Hachemi, A.
SOLID STATE COMMUNICATIONS, 2014, 189 : 32 - 37
[23] Ab initio study of the strain dependence of thermopower in electron-doped SrTiO3
Fumega, Adolfo O.
Pardo, Victor
JOURNAL OF PHYSICS-CONDENSED MATTER, 2017, 29 (06)
[24] Ab initio modeling of surface structure for SrTiO3 perovskite -: art. no. 235417
Heifets, E
Eglitis, RI
Kotomin, EA
Maier, J
Borstel, G
PHYSICAL REVIEW B, 2001, 64 (23)
[25] Ab initio calculations of the SrTiO3 (110) polar surface -: art. no. 035408
Heifets, E
Goddard, WA
Kotomin, EA
Eglitis, RI
Borstel, G
PHYSICAL REVIEW B, 2004, 69 (03)
[26] Bulk properties and electronic structure of SrTiO3, BaTiO3, PbTiO3 perovskites:: an ab initio HF/DFT study
Piskunov, S
Heifets, E
Eglitis, RI
Borstel, G
COMPUTATIONAL MATERIALS SCIENCE, 2004, 29 (02) : 165 - 178
[27] Ab initio study of the SrTiO3, BaTiO3 and PbTiO3 (001) surfaces
Eglitis, RI
Piskunov, S
Heifets, E
Kotomin, EA
Borstel, G
CERAMICS INTERNATIONAL, 2004, 30 (07) : 1989 - 1992
[28] Ab initio calculations of PbTiO3/SrTiO3 (001) heterostructures
Eglitis, R. I.
Piskunov, S.
Zhukovskii, Yu. F.
PHYSICA STATUS SOLIDI C: CURRENT TOPICS IN SOLID STATE PHYSICS, VOL 13 NO 10-12, 2016, 13 (10-12): : 913 - 920
[29] Method for defect stability diagram from ab initio calculations: A case study of SrTiO3
Samanta, Amit
Weinan, E.
Zhang, S. B.
PHYSICAL REVIEW B, 2012, 86 (19)
[30] STUDY OF RADIATION AND THERMAL DEFECTS IN SRTIO3
LEBEDEVA, NN
FIZIKA TVERDOGO TELA, 1992, 34 (05): : 1637 - 1639

← 1 2 3 4 5 →