First-principles study of InP and GaP(001) surfaces

被引：11
|
作者：
Pulci, O
Lüdge, K
Vogt, P
Esser, N
Schmidt, WG
Richter, W
Bechstedt, F
机构：
[1] Univ Jena, Inst Festikorperphys & Theoret Opt, D-07743 Jena, Germany
[2] Tech Univ Berlin, Inst Festkorperphys, D-10623 Berlin, Germany
来源：
COMPUTATIONAL MATERIALS SCIENCE | 2001年 / 22卷 / 1-2期
关键词：
D O I：
10.1016/S0927-0256(01)00161-6
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
The dependence of the GaP and InP(0 0 1) surface reconstructions on the chemical potentials of their constituents is explored. Based on first-principles pseudopotential plane-wave calculations the surface phase diagram is obtained. For both GaP(0 0 1) and Inp(0 0 1) surfaces, P-top dimer reconstructions are predicted for P-rich conditions, while for group III-element rich preparations a mixed dimer (III-P) on a complete III-layer is favoured. For GaP, in addition, a Ga-top dimer reconstruction seems to be a possibility for very Gallium rich growth conditions. STM images are calculated in order to contribute to a solution of the structural puzzle. (C) 2001 Published by Elsevier Science B.V.
引用
收藏
页码：32 / 37
页数：6
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