LIQUID ARSENIC - COMPARISON OF ABINITIO AND PAIR-POTENTIAL PREDICTIONS OF MOLECULAR-STRUCTURE

被引：25

作者：

LI, XP

ALLEN, PB

CAR, R

PARRINELLO, M

BROUGHTON, JQ

机构：

[1] SUNY STONY BROOK,DEPT PHYS,STONY BROOK,NY 11794

[2] SCUOLA INT SUPER STUDI AVANZATI,I-34014 TRIESTE,ITALY

[3] IBM CORP,DIV RES,FORSCHUNGSLAB ZURICH,CH-8803 RUSCHLIKON,SWITZERLAND

[4] USN,RES LAB,COMPLEX SYST THEORY,WASHINGTON,DC 20375

[5] SACHS FREEMAN ASSOCIATES INC,LANDOVER,MD 20785

来源：

PHYSICAL REVIEW B | 1990年 / 41卷 / 05期

关键词：

D O I：

10.1103/PhysRevB.41.3260

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Properties of liquid arsenic are calculated by molecular-dynamics simulations using both ab initio local-density functional theory and pair potentials based on second-order perturbation theory. Radial distribution functions from both procedures compare well with experiment, in spite of small but significant differences in short-range order between the two calculations. Coordination is predicted to evolve from three-fold to six-fold when density is increased, and optical properties are predicted. © 1990 The American Physical Society.

引用

页码：3260 / 3263

页数：4

共 17 条

[1] NONLOCAL PSEUDOPOTENTIALS IN MOLECULAR-DYNAMIC DENSITY-FUNCTIONAL THEORY - APPLICATION TO SIO2 [J].