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.