Electronic structure and optical properties of TaC from the first principles calculation

被引：0
|
作者：
M. Sahnoun
C. Daul
J. C. Parlebas
C. Demangeat
M. Driz
机构：
[1] Département de Chimie,
[2] Université de Fribourg,undefined
[3] IPCMS-GEMM,undefined
[4] UMR 7504 CNRS,undefined
[5] Laboratoire de Sciences des Matériaux,undefined
[6] Université Djillali Liabes,undefined
来源：
The European Physical Journal B - Condensed Matter and Complex Systems | 2005年 / 44卷
关键词：
Carbide; Optical Property; Band Structure; Tantalum; Brillouin Zone;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
The electronic and optical properties of tantalum carbide TaC have been calculated using the full-potential linearized augmented-plane-wave method within the local density approximation scheme for the exchange-correlation potential. We find that the optical spectra can be extremely sensitive to the Brillouin zone sampling. The influence of relativistic effects on the dielectric function is investigated. It is shown that the scalar-relativistic correction is much more important than spin-orbit coupling. Our results are found to be in good agreement with the available experimental data. The determinant role of a band structure computation with respect to the analysis of optical properties is discussed.
引用
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页码：281 / 286
页数：5
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