CALCULATED ATOMIC STRUCTURES AND ELECTRONIC-PROPERTIES OF GAP, INP, GAAS, AND INAS (110) SURFACES

被引：217

作者：

ALVES, JLA

HEBENSTREIT, J

SCHEFFLER, M

机构：

[1] UNIV FED MINAS GERAIS, INST CIENCIAS EXACTAS, DEPT FIS, BR-30000 BELO HORIZONTE, MG, BRAZIL

[2] UNIV JENA, INST FESTKORPERTHEORIE & THEORET OPT, O-6900 JENA, GERMANY

来源：

PHYSICAL REVIEW B | 1991年 / 44卷 / 12期

关键词：

D O I：

10.1103/PhysRevB.44.6188

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present a systematic theoretical study of several III-V semiconductor (110) surfaces based on accurate, self-consistent total-energy and force calculations, using density-functional theory and ab initio pseudopotentials. We study GaP, InP, GaAs, and InAs and analyze the theoretical trends for the equilibrium atomic structures, photoelectric thresholds, and surface band structures. The influence of the basis-set completeness on these results is examined. The thoeretical results are compared with experimental low-energy electron-diffraction analyses and photoemission and inverse-photoemission data.

引用

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页码：6188 / 6198

页数：11

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