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

✍ Scribed by Ayma, David; Campillo, Jean Pierre; R�rat, Michel; Caus�, Mauro

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
271 KB
Volume
18
Category
Article
ISSN
0192-8651

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✦ Synopsis

Valence and conduction bands of carbon silicon cubic systems are first obtained by a process called linear combination of atomic orbitals Ž . Ž . self-consistent field LCAO-SCF , both at the Hartree-Fock HF and local density Ž . approximation LDA levels. Then, the crystalline orbitals are used in a sum-Ž . 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.

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