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 LiNaSO4 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.
Citation:
P. A. Shchepanskyi, V. I. Stadnik, M. Ya. Rudysh, R. S. Brezvin, B. V. Andrievskii, “Energy band structure and optical properties of LiNaSO4 crystals”, Optics and Spectroscopy, 125:3 (2018), 339–343; Optics and Spectroscopy, 125:3 (2018), 353–357
\Bibitem{ShcStaRud18}
\by P.~A.~Shchepanskyi, V.~I.~Stadnik, M.~Ya.~Rudysh, R.~S.~Brezvin, B.~V.~Andrievskii
\paper Energy band structure and optical properties of $\mathrm{LiNaSO}_{4}$ crystals
\jour Optics and Spectroscopy
\yr 2018
\vol 125
\issue 3
\pages 339--343
\mathnet{http://mi.mathnet.ru/os906}
\crossref{https://doi.org/10.21883/OS.2018.09.46547.115-18}
\elib{https://elibrary.ru/item.asp?id=36905223}
\transl
\jour Optics and Spectroscopy
\yr 2018
\vol 125
\issue 3
\pages 353--357
\crossref{https://doi.org/10.1134/S0030400X18090217}
Linking options:
https://www.mathnet.ru/eng/os906
https://www.mathnet.ru/eng/os/v125/i3/p339
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