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

Citation
D. Ayma et al., Ab initio self-consistent calculations of the polarizability and related functions of cubic SiC, J PHYS CH B, 103(26), 1999, pp. 5441-5445
Citations number
51
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF PHYSICAL CHEMISTRY B
ISSN journal
15206106 → ACNP
Volume
103
Issue
26
Year of publication
1999
Pages
5441 - 5445
Database
ISI
SICI code
1520-6106(19990701)103:26<5441:AISCOT>2.0.ZU;2-0
Abstract
Crystalline orbitals obtained by the linear combination of atomic orbitals- self consistent field (LCAO-SCF) method at the Hartree-Fock (HF) and Kohn-S ham (KS) levels, are used to calculate the polarizability and related funct ions such as dielectric constant, reflectance, and energy loss function (EL F). 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 ran ge is accurately analyzed in connection with the density of states.