POTENTIAL-ENERGY FUNCTIONS FOR ATOMIC SOLIDS .3. FITTING PHONON FREQUENCIES AND ELASTIC-CONSTANTS OF DIAMOND STRUCTURES

被引：47

作者：

ALDERZI, AR ^{[1
]}

JOHNSTON, RL ^{[1
]}

MURRELL, JN ^{[1
]}

RODRIGUEZRUIZ, JA ^{[1
]}

机构：

[1] UNIV SUSSEX,SCH CHEM & MOLEC SCI,BRIGHTON BN1 9QJ,E SUSSEX,ENGLAND

来源：

MOLECULAR PHYSICS | 1991年 / 73卷 / 02期

关键词：

D O I：

10.1080/00268979100101191

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：

Potential functions have been derived for the bulk phases of C, Si and Ge which reproduce the lattice energies, lattice spacings, elastic constants and the main features of the phonon dispersion curves of the diamond structures. These potentials all make the diamond lattice more stable than the simple cubic, body-centred cubic and face-centred cubic structures; for Si and Ge this is the order or decreasing stability. The potentials have a form suitable for use in studies of melting, defect structures, surface properties, etc.

引用

页码：265 / 282

页数：18