赝势
电介质
声子
物理
密度泛函理论
带隙
紫外线
电子
凝聚态物理
材料科学
原子物理学
光学
量子力学
作者
Matthieu J. Verstraete,Xavier Gonze
出处
期刊:Physical review
日期:2003-11-26
卷期号:68 (19)
被引量:61
标识
DOI:10.1103/physrevb.68.195123
摘要
Calcium fluoride is a prototypical very large band-gap material, with applications in far-ultraviolet optics. We study the electronic, dielectric, and vibrational properties of ${\mathrm{CaF}}_{2}$ from first principles, using density-functional theory. The phonon band structure is well reproduced with standard pseudopotentials, except for one optical ${T}_{1u}$ mode near $\ensuremath{\Gamma}$ and X. However, the calculated dielectric properties are very poor. Improving the quality of the dielectric constants of the crystal requires a pseudopotential for Ca with additional semicore electrons. We perform a detailed analysis of the static and dynamical charges, as well as the interatomic force constants.
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