First-principles study of GaP(001) surfaces

被引：4

作者：

Li, D. F.

Liu, K. Z.

Xiao, H. Y.

Dong, H. N.

Zu, X. T. ^{[1
]}

机构：

[1] Univ Elect Sci & Technol China, Dept Appl Phys, Chengdu 610054, Peoples R China

[2] Chongqing Univ Posts & Telecommun, Inst Phys Appl, Chongqing 400065, Peoples R China

[3] Chongqing Univ Posts & Telecommun, Coll Elect Engn, Chongqing 400065, Peoples R China

[4] China Acad Engn Phys, Natl Key Lab Surface Phys & Chem, Mianyang 621907, Peoples R China

来源：

JOURNAL OF ALLOYS AND COMPOUNDS | 2007年 / 440卷 / 1-2期

关键词：

GaP; density functional theory; phase transition; density of state;

D O I：

10.1016/j.jallcom.2006.09.054

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：

First-principles total energy calculations have been performed on GaP(001) surfaces to determine the disordered structure during phase transitions. The Ga-rich and P-rich (2 x 1), (2 x 2) and (2 x 4) structures were discussed. The surface phase diagram showed that a disordered phase exist during phase transition between (2 x 1) and (2 x 4) structures, which was assigned to be the coexistence of three ordered structures: 02(2 x 4), 8(2 x 4) and Ga(2 x 1)md. This result does not support the observations that the disordered structure is a mixture of alpha.(2 x 4) and beta(2 x 4) [D.C. Law, Y. Sun, R.F. Hicks, J. Appl. Phys. 94 (2003) 6175]. Generally, good agreement in structural parameters was obtained with previous results. Total and partial density of states analysis for three stable phases was presented. (c) 2006 Published by Elsevier B.V.

引用

页码：229 / 235

页数：7

共 26 条

[1] (2x4) GaP(001) surface: Atomic structure and optical anisotropy [J].