ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The periodic ab initio Hartree-Fock linear combination of atomic orbitals program CRYSTAL has been used to investigate the electronic structure of the wurtzite-type phase of SiC. Binding energy, lattice parameters (a,c), and the internal cordinate have been optimized. Inclusion of polarization functions, which has been shown to be necessary in the description of related systems, has been used to compute the bulk modulus and its pressure derivative and the central zone A1 transverse optical phonon frequency. The electronic structure of SiC is analyzed using density of states projections and electron density maps. Results are compared with those obtained for the cubic zinc blende-type phase. © 1994 John Wiley & Sons, Inc.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560520211
