Energy band structure of LiNH4SO4 crystals

Abstract

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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References

  1. 1.

    V. Stadnyk and V. Gaba, Refractometry of Dielectric Crystals with Incommensurate Phases (Liga, Lviv, 2010) [in Russian].

    Google Scholar 

  2. 2.

    V. I. Stadnyk, N. A. Romanyuk, and R. S. Brezvin, Electronic Polarizability of Ferroics (Ivan Franko National University of Lviv, Lviv, 2013) [in Russian].

    Google Scholar 

  3. 3.

    V. I. Stadnyk, R. S. Brezvin, and P. V. Savchuk, Opt. Spectrosc. 113(3), 288 (2012).

    ADS  Article  Google Scholar 

  4. 4.

    A. Scacchi, Atti Accad. Napoli 3, 57 (1868).

    ADS  Google Scholar 

  5. 5.

    M. G. Wyrouboff, Bull. Soc. Min. France 3, 198 (1880).

    Google Scholar 

  6. 6.

    M. Polomska, Phase Transitions 74, 409 (2001).

    Article  Google Scholar 

  7. 7.

    A. Pietraszko and K. Lukaszewicz, Pol. J. Chem. 66, 2057 (1992).

    Google Scholar 

  8. 8.

    P. E. Tomaszewski, Solid State Commun. 81(4), 333 (1992).

    ADS  Article  Google Scholar 

  9. 9.

    S. V. Mel’nikova, A. V. Kartashev, V. A. Grankina, and I. N. Flerov, Phys. Solid State 45(8), 1572 (2003).

    ADS  Article  Google Scholar 

  10. 10.

    A. I. Kruglik, M. A. Simonov, and K. S. Aleksandrov, Sov. Phys. Crystallogr. 23(274), 274 (1978).

    Google Scholar 

  11. 11.

    K. Itoh, H. Ishikura, and E. Nakamura, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. 37, 664 (1981).

    Article  Google Scholar 

  12. 12.

    http://www.tcm.phy.cam.ac.uk/castep/documentation/WebHelp/CASTEP.html.

  13. 13.

    P. Hohenberg and W. Kohn, Phys. Rev. 136, 864 (1965).

    ADS  Article  MathSciNet  Google Scholar 

  14. 14.

    W. Kohn and W. Sham, Phys. Rev. A: At., Mol., Opt. Phys. 140, 1133 (1965).

    ADS  Article  MathSciNet  Google Scholar 

  15. 15.

    J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, and C. Fiolhais, Phys. Rev. B: Condens. Matter 46, 6671 (1992).

    ADS  Article  Google Scholar 

  16. 16.

    D. Vanderbilt, Phys. Rev. B: Condens. Matter 41, 7892 (1990).

    ADS  Article  Google Scholar 

  17. 17.

    P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).

    ADS  Article  Google Scholar 

  18. 18.

    W. A. Dollase, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. 25, 2298 (1969).

    Article  Google Scholar 

  19. 19.

    O. V. Bovgyra, V. Yo. Stadnyk, A. V. Franiv, M. R. Tuzyak, and O. Z. Chyzh, Condens. Matter Phys. 10(1), 39 (2007).

    Article  Google Scholar 

  20. 20.

    B. Andriyevsky, M. Jaskólskia, V. Y. Stadnyk, M. O. Romanyuk, Z. O. Kashuba, and M. M. Romanyuk, Comput. Mater. Sci. 79, 442 (2013).

    Article  Google Scholar 

  21. 21.

    O. V. Bovgira, V. I. Stadnyk, and O. Z. Chyzh, Phys. Solid State 48(7), 1268 (2006).

    ADS  Article  Google Scholar 

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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). https://doi.org/10.1134/S1063783415010254

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Keywords

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