A correlated ab initio treatment of the zinc-blende wurtzite polytypism of SIC and III-V nitrides

被引:57
作者
Paulus, B [1 ]
Shi, EJ [1 ]
Stoll, H [1 ]
机构
[1] UNIV STUTTGART,INST THEORET CHEM,D-70550 STUTTGART,GERMANY
关键词
D O I
10.1088/0953-8984/9/13/012
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
Ground-state properties of SiC, AlN, GaN and InN in the zinc-blende and wurtzite structures are determined using an ab initio scheme. For the self-consistent-held part of the calculations, the Hartree-Fock program CRYSTAL has been used. Correlation contributions are evaluated using the coupled-cluster approach with single and double excitations. This is done by means of increments derived for localized bond orbitals and for pairs and triples of such bonds. At the Hartree-Fock level, it turns out that for SiC the zinc-blende structure is more stable although the very small energy difference from the wurtzite structure is an indication of the experimentally observed polytypism. For the III-V nitrides the wurtzite structure is found to be significantly more stable than the zinc-blende structure. Electron correlations do not change the Hartree-Fock ground-state structures, but energy differences are enlarged by up to 40%. While the Hartree-Fock lattice parameters agree well with experiment, the Hartree-Fock cohesive energies reach only 45% to 70% of the experimental values. Including electron correlations, we recover for all compounds about 92% of the experimental cohesive energies.
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页码:2745 / 2758
页数:14
相关论文
共 32 条
[31]  
WERNER HJ, MOLPRO PACKAGE AB IN
[32]   ZINC-BLENDE-WURTZITE POLYTYPISM IN SEMICONDUCTORS [J].
YEH, CY ;
LU, ZW ;
FROYEN, S ;
ZUNGER, A .
PHYSICAL REVIEW B, 1992, 46 (16) :10086-10097