Stability of Sr adatom model structures for SrTiO3(001) surface reconstructions

被引：21

作者：

Liborio, LM ^{[1
]}

Sánchez, CG ^{[1
]}

Paxton, AT ^{[1
]}

Finnis, MW ^{[1
]}

机构：

[1] Queens Univ Belfast, Sch Math & Phys, Atomist Simulat Ctr, Belfast BT7 1NN, Antrim, North Ireland

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2005年 / 17卷 / 23期

关键词：

D O I：

10.1088/0953-8984/17/23/L01

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We report results of first-principles calculations on the thermodynamic stability of different Sr adatom structures that have been proposed to explain some of the observed reconstructions of the (001) surface of strontium titanate (Kubo and Nozoye 2003 Surf Sci. 542 177). From surface free energy calculations, a phase diagram is constructed indicating the range of conditions over which each structure is most stable. These results are compared with Kubo and Nozoye's experimental observations. It is concluded that low Sr adatom coverage structures can only be explained if the surface is far from equilibrium. Intermediate coverage structures are stable only if the surface is in or very nearly in equilibrium with the strontium oxide.

引用

页码：L223 / L230

页数：8

共 38 条

[11] Development of high dielectric constant epitaxial oxides on silicon by molecular beam epitaxy [J].

Droopad, R ;

Yu, Z ;

Ramdani, J ;

Hilt, L ;

Curless, J ;

Overgaard, C ;

Edwards, JL ;

Finder, J ;

Eisenbeiser, K ;

Ooms, W .

MATERIALS SCIENCE AND ENGINEERING B-SOLID STATE MATERIALS FOR ADVANCED TECHNOLOGY, 2001, 87 (03) :292-296

[12] Surface structures of SrTiO3 (001):: A TiO2-rich reconstruction with a c(4 x 2) unit cell [J].

Erdman, N ;

Warschkow, O ;

Asta, M ;

Poeppelmeier, KR ;

Ellis, DE ;

Marks, LD .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2003, 125 (33) :10050-10056

[13] The structure and chemistry of the TiO2-rich surface of SrTiO3(001) [J].

Erdman, N ;

Poeppelmeier, KR ;

Asta, M ;

Warschkow, O ;

Ellis, DE ;

Marks, LD .

NATURE, 2002, 419 (6902) :55-58

[14] Atomic structure of the Sb-stabilized GaAs(100)-(2x4) surface [J].

Esser, N ;

Shkrebtii, AI ;

ReschEsser, U ;

Springer, C ;

Richter, W ;

Schmidt, WG ;

Bechstedt, F ;

DelSole, R .

PHYSICAL REVIEW LETTERS, 1996, 77 (21) :4402-4405

[15]

FINNIS MW, 2005, IN PRESS ANNU REV MA

[16] Angle-resolved photoemission study of SrTiO3(100) and (110) surfaces [J].

Haruyama, Y ;

Kodaira, S ;

Aiura, Y ;

Bando, H ;

Nishihara, Y ;

Maruyama, T ;

Sakisaka, Y ;

Kato, H .

PHYSICAL REVIEW B, 1996, 53 (12) :8032-8035

[17] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

[18] c(6x2)and c(4x2)reconstruction of SrTiO3(001) [J].

Jiang, QD ;

Zegenhagen, J .

SURFACE SCIENCE, 1999, 425 (2-3) :343-354

[19] SrTiO3(001)(2x1) reconstructions:: First-principles calculations of surface energy and atomic structure compared with scanning tunneling microscopy images -: art. no. 085415 [J].

Johnston, K ;

Castell, MR ;

Paxton, AT ;

Finnis, MW .

PHYSICAL REVIEW B, 2004, 70 (08) :085415-1

[20]

JOHNSTON K, 2003, THESIS QUEENS U BELF

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