Atomistic study of zinc-blends CdS, CdSe, ZnS, and ZnSe from molecular dynamics

被引:97
作者
Benkabou, F
Aourag, H [1 ]
Certier, M
机构
[1] Univ Djillali Liabes Sidi Bel Abbes, Dept Phys, Computat Mat Sci Lab, Sidi Bel Abbes 2200, Algeria
[2] Technopole Metz 2000, Dept Mesures Phys, Lab Spectrometrie Opt Mat, F-57078 Metz 3, France
关键词
elastic constants; group semiconductors; thermal properties;
D O I
10.1016/S0254-0584(00)00239-X
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Empirical interatomic potential parameters are determined for group semiconductors such as CdS, CdSe, ZnS, and ZnSe. The structural properties of zinc-blende CdS, CdSe, ZnS, and ZnSe are calculated. A good agreement between the calculated and experimental values of the lattice constant, the cohesion energy, and bulk modulus and its derivative are obtained. The versality of these empirical potential parameters is confirmed by the calculation of elastic constants for CdS, CdSe, ZnS, and ZnSe. We have used the molecular-dynamics methods for the calculations of the thermal expansion and heat capacity. The results compare well with available results. (C) 2000 Elsevier Science S.A. All rights reserved.
引用
收藏
页码:10 / 16
页数:7
相关论文
共 38 条
[1]   EMPIRICAL CHEMICAL PSEUDOPOTENTIAL THEORY OF MOLECULAR AND METALLIC BONDING [J].
ABELL, GC .
PHYSICAL REVIEW B, 1985, 31 (10) :6184-6196
[2]   CALCULATED ELASTIC-CONSTANTS AND STRUCTURAL-PROPERTIES OF MO AND MOSI2 [J].
ALOUANI, M ;
ALBERS, RC ;
METHFESSEL, M .
PHYSICAL REVIEW B, 1991, 43 (08) :6500-6509
[3]   A MOLECULAR-DYNAMICS STUDY OF THE STRUCTURE OF LIQUID GERMANIUM [J].
ARNOLD, A ;
MAUSER, N ;
HAFNER, J .
JOURNAL OF PHYSICS-CONDENSED MATTER, 1989, 1 (05) :965-980
[4]   LATTICE-RELAXATION AROUND SUBSTITUTIONAL DEFECTS IN SEMICONDUCTORS [J].
BECHSTEDT, F ;
HARRISON, WA .
PHYSICAL REVIEW B, 1989, 39 (08) :5041-5050
[5]   FINITE STRAIN ISOTHERM AND VELOCITIES FOR SINGLE-CRYSTAL AND POLYCRYSTALLINE NACL AT HIGH-PRESSURES AND 300-DEGREE-K [J].
BIRCH, F .
JOURNAL OF GEOPHYSICAL RESEARCH, 1978, 83 (NB3) :1257-1268
[6]  
Born M., 1956, Theory of Crystal Lattices
[7]   FRUSTRATED ANTIFERROMAGNETISM AT HETEROINTERFACES IN A SEMICONDUCTOR SUPERLATTICE - MNSE/ZNSE [J].
CHANG, SK ;
LEE, D ;
NAKATA, H ;
NURMIKKO, AV ;
KOLODZIEJSKI, LA ;
GUNSHOR, RL .
JOURNAL OF APPLIED PHYSICS, 1987, 62 (12) :4835-4838
[8]  
CHENG H, 1987, APPL PHYS, V62, P3216
[9]   ELECTRONIC CHARGE DENSITIES IN SEMICONDUCTORS [J].
COHEN, ML .
SCIENCE, 1973, 179 (4079) :1189-1195
[10]   CALCULATION OF BULK MODULI OF DIAMOND AND ZINCBLENDE SOLIDS [J].
COHEN, ML .
PHYSICAL REVIEW B, 1985, 32 (12) :7988-7991