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Optics and Spectroscopy

, Volume 125, Issue 3, pp 353–357 | Cite as

Energy Band Structure and Optical Properties of LiNaSO4 Crystals

  • P. A. Shchepanskyi
  • V. Yo. Stadnyk
  • M. Ya. Rudysh
  • R. S. Brezvin
  • B. V. Andrievskii
Spectroscopy of Condensed States

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.

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Copyright information

© Pleiades Publishing, Ltd. 2018

Authors and Affiliations

  • P. A. Shchepanskyi
    • 1
    • 2
  • V. Yo. Stadnyk
    • 1
  • M. Ya. Rudysh
    • 1
    • 2
  • R. S. Brezvin
    • 1
  • B. V. Andrievskii
    • 3
  1. 1.Ivan Franko Lviv National UniversityLvivUkraine
  2. 2.Uniwersytet Humanistyczno-Przyrodniczy im. Jana Długosza w CzęstochowieCzęstochowa, woj. ŚląskiePoland
  3. 3.Politechnika KoszalińskaKoszalin, woj. ZachodniopomorskiePoland

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