DENSITY-FUNCTIONAL STUDY OF C, SI, AND GE METALLIC LIQUIDS

被引:31
作者
DHARMAWARDANA, MWC
PERROT, F
机构
[1] NATL RES COUNCIL CANADA,DIV PHYS,OTTAWA K1A 0R6,ONTARIO,CANADA
[2] CTR ETUD LIMEIL VALENTON,F-94190 VILLENEUVE ST GEO,FRANCE
关键词
D O I
10.1103/PhysRevLett.65.76
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
A density-functional study of C, Si, and Ge metallic liquids is reported. Pair potentials are constructed from pseudopotentials which reproduce the Kohn-Sham densities. These lead to structure factors S(k) in good agreement with experiment, and with more elaborate Car-Parrinello calculations. It is predicted that liquid carbon has a single sp band, is highly conducting and strongly compressible, with a broad peak in S(k) located near the hump in the S(k) of l-Si. © 1990 The American Physical Society.
引用
收藏
页码:76 / 79
页数:4
相关论文
共 21 条
[1]   LIQUID GE - A STRONGLY COUPLED LIQUID WITH NEGLIGIBLE BRIDGE CONTRIBUTIONS TO THE STRUCTURE FACTOR [J].
AERS, GC ;
DHARMAWARDANA, MWC ;
GIBB, M ;
PERROT, F .
PHYSICAL REVIEW B, 1986, 33 (06) :4307-4308
[2]   STRUCTURE AND RESISTIVITY OF LIQUID METALS [J].
ASHCROFT, NW ;
LEKNER, J .
PHYSICAL REVIEW, 1966, 145 (01) :83-&
[3]  
ASHCROFT NW, IN PRESS NUOVO CIMEN
[4]   INTERATOMIC POTENTIALS FOR SILICON STRUCTURAL ENERGIES [J].
BISWAS, R ;
HAMANN, DR .
PHYSICAL REVIEW LETTERS, 1985, 55 (19) :2001-2004
[5]   LATTICE-DYNAMICS OF SILICON WITH EMPIRICAL MANY-BODY POTENTIALS [J].
COWLEY, ER .
PHYSICAL REVIEW LETTERS, 1988, 60 (23) :2379-2381
[6]  
Dagens L., 1978, PHYS REV B, VB18, P3782
[7]   DETERMINATION OF THE PAIR POTENTIAL AND THE ION-ELECTRON PSEUDOPOTENTIAL FOR ALUMINUM FROM EXPERIMENTAL STRUCTURE-FACTOR DATA FOR LIQUID ALUMINUM [J].
DHARMAWARDANA, MWC ;
AERS, GC .
PHYSICAL REVIEW B, 1983, 28 (04) :1701-1710
[8]  
Ding K., 1987, PHYS REV B, VB36, P7437
[9]   CARBON - THE NATURE OF THE LIQUID-STATE [J].
GALLI, G ;
MARTIN, RM ;
CAR, R ;
PARRINELLO, M .
PHYSICAL REVIEW LETTERS, 1989, 63 (09) :988-991
[10]   THE STRUCTURE OF THE ELEMENTS IN THE LIQUID-STATE [J].
HAFNER, J ;
KAHL, G .
JOURNAL OF PHYSICS F-METAL PHYSICS, 1984, 14 (10) :2259-2278