First principles DFT calculations of the optical properties of A4BX6 group crystals

H. Ilchuk; M. Solovyov; I. Lopatynskyi; F. Honchar; F. Tsyupko

doi:10.15330/pcss.22.1.117-122

Authors

H. Ilchuk Lviv Polytechnic National University
M. Solovyov Національний університет “Львівська політехніка”
I. Lopatynskyi Lviv Polytechnic National University
F. Honchar Lviv Polytechnic National University
F. Tsyupko Lviv Polytechnic National University

DOI:

https://doi.org/10.15330/pcss.22.1.117-122

Keywords:

optical constants, birefringence, electron band-energy structure

Abstract

The results of investigating of the electron band energy structure and optical properties of A₄BX₆ (Tl₄HgI₆ and Tl₄CdI₆) group crystals are presented. The energy band structures of Tl₄HgI₆ and Tl₄CdI₆ crystals are calculated from the first principles within generalized gradient approximation (GGA). The band structure and reflection index were calculated using a pseudopotential method in the framework of density functional theory. Optical absorption edge in Tl₄HgI₆ and Tl₄CdI₆ is formed by direct optical transitions. The spectral dependence of the reflection index was calculated on the basis of the energy band results with using the Kramers–Kronig method. The spectra show pronounced anisotropy in E||a(b) and E||c polarizations. It was found the anomalous by large values of the birefringence (Δn > 0.18 for Tl₄HgI₆ and Δn > 0.03 for Tl₄CdI₆) in the visible and near infrared region.

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