Ab initio self-consistent calculations of the polarizability and related functions of cubic SiC

D. Ayma , A. Lichanot , Michel Rérat (1)

1 IPREM - Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux

Crystalline orbitals obtained by the linear combination of atomic orbitals - self consistent field (LCAO-SCF) method at the Hartree-Fock (HF) and Kohn-Sham (KS) levels, are used to calculate the polarizability and related functions such as dielectric constant, reflectance, and energy-loss function (ELF). Comparison of our calculations with experiment leads to a satisfactory agreement. The ELF spectra show clearly the energy ranges corresponding to the electronic excitations of the different orbitals. The carbon K-edge range is accurately analyzed in connection with the density of states. © 1999 American Chemical Society.

Domaines: Chimie théorique et/ou physique

D. Ayma, A. Lichanot, Michel Rérat. Ab initio self-consistent calculations of the polarizability and related functions of cubic SiC. Journal of Physical Chemistry B, 1999, 103 (26), pp.5441-5445. ⟨hal-01610609⟩