A NEW SLAB MODEL APPROACH FOR ELECTRONIC-STRUCTURE CALCULATION OF POLAR SEMICONDUCTOR SURFACE

被引：377

作者：

SHIRAISHI, K

机构：

[1] NTT Basic Research Laboratories, Tokyo 180, 3-9-11 Midori-cho, Musashino-shi

来源：

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 1990年 / 59卷 / 10期

关键词：

ab initio pseudopotential method; covalent bond; dangling bond; fractionally charged H atom; local density functional formalism; polar semiconductor surface; slab model; surface electronic structure;

D O I：

10.1143/JPSJ.59.3455

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

A new slab model approach is examined for the electronic structure calculation of a polar semiconductor surface. Our proposed slab model contains fractionally charged H atoms which completely terminate a noninteresting surface of the slab. We have studied in detail the electronic structure of the polar GaAs(001) surface in order to examine the reliability of our slab model. Calculation is performed by the ab initio pseudopotential method. We have found that our slab model can accurately describe a polar semiconductor surface. In addition, this model can greatly reduce the com-putational time. © 1990, THE PHYSICAL SOCIETY OF JAPAN. All rights reserved.

引用

页码：3455 / 3458

页数：4

共 9 条

[1] ATOMIC-STRUCTURE OF GAAS(100)-(2X1) AND GAAS(100)-(2X4) RECONSTRUCTED SURFACES [J].