Ab initio calculation of dynamic polarizability and dielectric constant of carbon and silicon cubic crystals

D. Ayma , J.P. Campillo , Michel Rérat (1) , M. Causà

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

Valence and conduction bands of carbon silicon cubic systems are first obtained by a process called linear combination of atomic orbitals self-consistent field (LCAO-SCF), both at the Hartree-Fock (HF) and local density approximation (LDA) levels. Then, the crystalline orbitals are used in a sum-over-states (SOS) method to calculate the corresponding dielectric constants related to electronic polarizabilities. This method allows parallel computations with large granularity of the optical properties and leads to uncoupled HF and LDA results. © 1997 by John Wiley & Sons, Inc.

Domaines: Chimie théorique et/ou physique

D. Ayma, J.P. Campillo, Michel Rérat, M. Causà. Ab initio calculation of dynamic polarizability and dielectric constant of carbon and silicon cubic crystals. Journal of Computational Chemistry, 1997, 18 (10), pp.1253-1263. ⟨hal-01610618⟩