Energy Band Structure and Optical Properties of LiNaSO4 Crystals
- Autores: Shchepanskyi P.A.1,2, Stadnyk V.Y.1, Rudysh M.Y.1,2, Brezvin R.S.1, Andrievskii B.V.3
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Afiliações:
- Ivan Franko Lviv National University
- Uniwersytet Humanistyczno-Przyrodniczy im. Jana Długosza w Częstochowie
- Politechnika Koszalińska
- Edição: Volume 125, Nº 3 (2018)
- Páginas: 353-357
- Seção: Spectroscopy of Condensed States
- URL: https://ogarev-online.ru/0030-400X/article/view/165788
- DOI: https://doi.org/10.1134/S0030400X18090217
- ID: 165788
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Resumo
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.
Sobre autores
P. Shchepanskyi
Ivan Franko Lviv National University; Uniwersytet Humanistyczno-Przyrodniczy im. Jana Długosza w Częstochowie
Email: vasylstadnyk@ukr.net
Ucrânia, ul. Dragomanova 19, Lviv, 79005; al. Armii Krajowej 13/15, Częstochowa, woj. Śląskie, 42200
V. Stadnyk
Ivan Franko Lviv National University
Autor responsável pela correspondência
Email: vasylstadnyk@ukr.net
Ucrânia, ul. Dragomanova 19, Lviv, 79005
M. Rudysh
Ivan Franko Lviv National University; Uniwersytet Humanistyczno-Przyrodniczy im. Jana Długosza w Częstochowie
Email: vasylstadnyk@ukr.net
Ucrânia, ul. Dragomanova 19, Lviv, 79005; al. Armii Krajowej 13/15, Częstochowa, woj. Śląskie, 42200
R. Brezvin
Ivan Franko Lviv National University
Email: vasylstadnyk@ukr.net
Ucrânia, ul. Dragomanova 19, Lviv, 79005
B. Andrievskii
Politechnika Koszalińska
Email: vasylstadnyk@ukr.net
Polônia, ul. Śniadeckich 2, Koszalin, woj. Zachodniopomorskie, 75453
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