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

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

1997-01-20

arxiv.org/abs/cond-mat/9701136v1

Physics

Condensed Matter

Materials Science

25 pages, Revtex, 3 postscript figures, to appear in J. Phys. Cond. Matt

Scientific paper

10.1088/0953-8984/9/13/012

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 field 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. A comparison between the ground state energies of the zinc-blende and wurtzite structure is made: At the Hartree-Fock level, it turns out that for SiC the zinc-blende structure is more stable although the very small energy difference to 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.

Affiliated with

Also associated with

No associations

Rating

A correlated ab initio treatment of the zinc-blende wurtzite polytypism of SiC and III-V nitrides does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with A correlated ab initio treatment of the zinc-blende wurtzite polytypism of SiC and III-V nitrides, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and A correlated ab initio treatment of the zinc-blende wurtzite polytypism of SiC and III-V nitrides will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-423944