SELF-CONSISTENT PSEUDOPOTENTIAL CALCULATIONS OF THE EQUILIBRIUM PROPERTIES OF BULK AND SURFACE SI

被引：58

作者：

IHM, J ^{[1
]}

COHEN, ML ^{[1
]}

机构：

[1] UNIV CALIF BERKELEY LAWRENCE BERKELEY LAB,DIV MAT & MOLEC RES,BERKELEY,CA 94720

来源：

SOLID STATE COMMUNICATIONS | 1979年 / 29卷 / 10期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1016/0038-1098(79)91011-1

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

A momentum-space formalism is used study the equilibrium properties of bulk and surface Si based on the self-consistent pseudopotential method. The calculated equilibrium lattice constant and the crystal energy are in agreement with experiment. By minimizing the total energy of the system, the equilibrium relaxation for the Si (111) surface was found to be 0.15 Å, in excellent agreement with measurements on the impurity-stabilized relaxed surface. © 1979.

引用

页码：711 / 714

页数：4

共 15 条

[1] ZERO-POINT ENERGY OF AN ELECTRON LATTICE [J].

COLDWELLHORSFALL, RA ;

MARADUDIN, AA .

JOURNAL OF MATHEMATICAL PHYSICS, 1960, 1 (05) :395-404

[2] STRUCTURE AND TRANSFORMATION CHARACTERISTICS OF IMPURITY STABILIZED PHASES ON SI(111) SURFACE [J].

FLORIO, JV ;

ROBERTSON, WD .

SURFACE SCIENCE, 1971, 24 (01) :173-+

[3] SURFACE VIBRATIONS OF SILICON DETECTED BY LOW-ENERGY ELECTRON SPECTROSCOPY [J].

IBACH, H .

PHYSICAL REVIEW LETTERS, 1971, 27 (05) :253-&

[4]

IHM J, UNPUBLISHED

[5]

Kittel C, 1976, INTRO SOLID STATE PH, V8

[6]

MOORE CE, 1949, NBS467 CIRC, V1

[7] PERTURBATION-THEORY OF COVALENT CRYSTALS .1. CALCULATION OF COHESIVE ENERGY AND COMPRESSIBILITY [J].

MORITA, A ;

TAKEDA, T ;

SOMA, T .

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1972, 32 (01) :29-+

[8]

OHKOSHI J, 1977, J PHYS SOC JAPAN, V43, P1879

[9]

Pines D., 1966, THEORY QUANTUM LIQUI

[10] RELAXATION OF (111)SILICON SURFACE ATOMS FROM STUDIES OF SI4H9 CLUSTERS [J].

REDONDO, A ;

GODDARD, WA ;

MCGILL, TC ;

SURRATT, GT .

SOLID STATE COMMUNICATIONS, 1976, 20 (08) :733-736

← 1 2 →