FIRST-PRINCIPLES STUDY ON ENERGETICS OF CBN(001) RECONSTRUCTED SURFACES

被引：49

作者：

YAMAUCHI, J

TSUKADA, M

WATANABE, S

SUGINO, O

机构：

[1] UNIV TOKYO, FAC SCI, DEPT PHYS, TOKYO 113, JAPAN

[2] RES DEV CORP JAPAN, ERATO, AONO ATOMCRAFT PROJECT, ITABASHI KU, TOKYO 173, JAPAN

[3] NEC CORP LTD, TSUKUBA, IBARAKI 305, JAPAN

来源：

SURFACE SCIENCE | 1995年 / 341卷 / 03期

关键词：

BORON NITRIDE; DENSITY FUNCTIONAL CALCULATIONS; SEMICONDUCTING SURFACES; SURFACE DEFECTS; SURFACE ENERGY; SURFACE RELAXATION AND RECONSTRUCTION; SURFACE STRUCTURE; SURFACE THERMODYNAMICS;

D O I：

10.1016/0039-6028(95)00826-8

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：

Total energies of various reconstructed configurations of cubic boron nitride (001) surfaces are studied systematically by the local density functional approach with ultrasoft pseudopotentials. Stable phases as a function of nitrogen chemical potential are predicted theoretically, Furthermore, we examine the validity of the electron counting rule, which plays an important role in the GaAs study, and obtain the supplemental factors to determine stable surface structures. The difference between cBN and GaAs surfaces is also discussed.

引用

页码：L1037 / L1041

页数：5

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