Energy Band Structure and Optical Properties of LiNaSO4 Crystals


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Abstract

The energy band structure of a LiNaSO4 has been calculated within the framework of density functional theory for space group P31c. It has been established that bandgap width Eg in the GGA approximation is 5.49 eV. The valence band top is generally formed of oxygen p-electrons, while the conduction band bottom is composed of lithium and sodium s-states. The effect of the cationic substitution Na → K → Rb → NH4 on the electron structure of LiBSO4 group crystals is considered. Based on the calculated dielectric functions, the spectral dependences of the refractive indices and extinction coefficient of a crystal were calculated and compared with experimental data.

About the authors

P. A. Shchepanskyi

Ivan Franko Lviv National University; Uniwersytet Humanistyczno-Przyrodniczy im. Jana Długosza w Częstochowie

Email: vasylstadnyk@ukr.net
Ukraine, ul. Dragomanova 19, Lviv, 79005; al. Armii Krajowej 13/15, Częstochowa, woj. Śląskie, 42200

V. Yo. Stadnyk

Ivan Franko Lviv National University

Author for correspondence.
Email: vasylstadnyk@ukr.net
Ukraine, ul. Dragomanova 19, Lviv, 79005

M. Ya. Rudysh

Ivan Franko Lviv National University; Uniwersytet Humanistyczno-Przyrodniczy im. Jana Długosza w Częstochowie

Email: vasylstadnyk@ukr.net
Ukraine, ul. Dragomanova 19, Lviv, 79005; al. Armii Krajowej 13/15, Częstochowa, woj. Śląskie, 42200

R. S. Brezvin

Ivan Franko Lviv National University

Email: vasylstadnyk@ukr.net
Ukraine, ul. Dragomanova 19, Lviv, 79005

B. V. Andrievskii

Politechnika Koszalińska

Email: vasylstadnyk@ukr.net
Poland, ul. Śniadeckich 2, Koszalin, woj. Zachodniopomorskie, 75453

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