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Energy band structure of LiNH4SO4 crystals


The genesis of the LiNH4SO4 crystal has been determined, the energy band structure and the total and partial electron densities of states have been calculated within the electron density functional theory. The coordinates of hydrogen atoms in groups have been determined, and the atomic positions and lattice parameters have been refined. It has been found that the band gap of LiNH4SO4 crystals is 5.32 eV.

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Correspondence to M. Ya. Rudysh.

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Original Russian Text © M.Ya. Rudysh, V.Yo. Stadnyk, R.S. Brezvin, P.A. Shchepanskii, 2015, published in Fizika Tverdogo Tela, 2015, Vol. 57, No. 1, pp. 50–55.

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Rudysh, M.Y., Stadnyk, V.Y., Brezvin, R.S. et al. Energy band structure of LiNH4SO4 crystals. Phys. Solid State 57, 53–58 (2015).

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  • Energy Band Structure
  • Total Electron Density
  • Vertex Sharing
  • Electron Density Functional Theory
  • Partial Electron Density