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

Abstract : 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.
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Article dans une revue
Journal of Computational Chemistry, 1997, 18 (10), pp.1253-1263
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Soumis le : mercredi 4 octobre 2017 - 19:07:46
Dernière modification le : jeudi 11 janvier 2018 - 06:28:13

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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〉

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