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Electronic structure and properties of hexagonal wurtzite‐type SiC
Author(s) -
Ruiz Eliseo,
Alvarez Santiago,
Alemany Pere
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560520211
Subject(s) - wurtzite crystal structure , electronic structure , ab initio , atomic orbital , condensed matter physics , linear combination of atomic orbitals , crystal structure , bulk modulus , hexagonal crystal system , chemistry , materials science , molecular physics , electron , crystallography , physics , quantum mechanics , organic chemistry
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 A 1 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.