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

被引:6
作者
Ayma, D [1 ]
Lichanot, A [1 ]
Rérat, M [1 ]
机构
[1] Univ Pau & Pays Adour, IFR, UMR 5624, Lab Chim Struct, F-64000 Pau, France
关键词
D O I
10.1021/jp983775r
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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.
引用
收藏
页码:5441 / 5445
页数:5
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