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

Abstract : 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.
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Journal of Physical Chemistry B, 1999, 103 (26), pp.5441-5445
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Soumis le : mercredi 4 octobre 2017 - 19:07:34
Dernière modification le : jeudi 11 janvier 2018 - 06:28:13

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  • HAL Id : hal-01610609, version 1

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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〉

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