First-principles study of (2 x 1) and (2 x 2) phosphorus-rich InP(001) surfaces

被引：12

作者：

Pulci, O

Lüdge, K

Schmidt, WG

Bechstedt, F

机构：

[1] Univ Jena, Inst Festkorpertheorie & Theoret Opt, D-07743 Jena, Germany

[2] Tech Univ Berlin, Inst Festkorperphys, D-10623 Berlin, Germany

来源：

SURFACE SCIENCE | 2000年 / 464卷 / 2-3期

关键词：

density functional calculations; indium phosphide; low index single crystal surfaces; surface electronic phenomena (work function; surface potential; surface states; etc.);

D O I：

10.1016/S0039-6028(00)00729-9

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：

The dependence of the InP(001) surface reconstruction on the chemical potentials of its constituents is explored. Based on first-principles pseudopotential plane-wave calculations the surface phase diagram is constructed. 17 structural models are studied for the phosphorus-rich InP(001) surfaces, with (2 x 1), p(2 x 2) and c(2 x 2) translational symmetry. P-top dimer reconstructions are favoured. Under less P-rich preparation conditions a tendency for disorder is predicted. STM images are also calculated in order to contribute to a solution of the structural puzzle. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：272 / 282

页数：11

共 34 条

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