Ab-initio study of the polar SrTiO3(110)(1x1) surfaces

被引：15

作者：

Bottin, F

Finocchi, F

Noguera, C

机构：

[1] Univ Paris 06, Phys Solides Grp, CNRS, UMR 7588, F-75251 Paris 5, France

[2] Univ Paris 07, Phys Solides Grp, CNRS, UMR 7588, F-75251 Paris, France

来源：

SURFACE SCIENCE | 2003年 / 532卷

关键词：

semi-empirical models and model calculations; density functional calculations; surface structure; morphology; roughness; and topography; surface energy;

D O I：

10.1016/S0039-6028(03)00227-9

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：

Various (1 x 1) terminations of the SrTiO3(110) polar surface are considered and their electronic and structural properties computed through first-principles calculations. The relative stability of terminations that differ by stoichiometry is compared by taking into account the influence of the chemical environment. In contrast with the metallic stoichiometric SMO termination, the nonstoichiometric ones are insulating and their stability comparable to that of the SrTiO3 (100) surfaces. We thus argue that, among the (1 x 1) unreconstructed faces, some nonstoichiometric (11:0) orientations may be obtained in suitable O-poor environments. (C) 2003 Elsevier Science B.V. All rights reserved.

引用

页码：468 / 471

页数：4

共 9 条

[1] STRUCTURE AND ELECTRONIC STATES ON REDUCED SRTIO3(110) SURFACE OBSERVED BY SCANNING-TUNNELING-MICROSCOPY AND SPECTROSCOPY
BANDO, H
AIURA, Y
HARUYAMA, Y
SHIMIZU, T
NISHIHARA, Y
[J]. JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B, 1995, 13 (03): : 1150 - 1154
[2] Metallic electronic states on SrTiO3 (110) surface:: An in situ conduction measurement
Bando, H
Ochiai, Y
Aiura, Y
Haruyama, Y
Yasue, T
Nishihara, Y
[J]. JOURNAL OF VACUUM SCIENCE & TECHNOLOGY A-VACUUM SURFACES AND FILMS, 2001, 19 (04): : 1938 - 1941
[3] BOTTIN F, IN PRESS PHYS REV B
[4] Investigation of the SrTiO3 (110) surface by means of LEED, scanning tunneling microscopy and Auger spectroscopy
Brunen, J
Zegenhagen, J
[J]. SURFACE SCIENCE, 1997, 389 (1-3) : 349 - 365
[5] Polar oxide surfaces
Noguera, C
[J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 2000, 12 (31) : R367 - R410
[6] Ab initio study of SrTiO3 surfaces
Padilla, J
Vanderbilt, D
[J]. SURFACE SCIENCE, 1998, 418 (01) : 64 - 70
[7] ACCURATE AND SIMPLE ANALYTIC REPRESENTATION OF THE ELECTRON-GAS CORRELATION-ENERGY
PERDEW, JP
WANG, Y
[J]. PHYSICAL REVIEW B, 1992, 45 (23): : 13244 - 13249
[8] Polarity on the SrTiO3 (111) and (110) surfaces
Pojani, A
Finocchi, F
Noguera, C
[J]. SURFACE SCIENCE, 1999, 442 (02) : 179 - 198
[9] FERROELECTRIC MONOLAYER RECONSTRUCTION OF THE SRTIO3 (100) SURFACE
RAVIKUMAR, V
WOLF, D
DRAVID, VP
[J]. PHYSICAL REVIEW LETTERS, 1995, 74 (06) : 960 - 963

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