The structural, electronic properties and ionicity of the α-LiNH₄SO₄dielectric crystals are examined using a complex approach: experimental studies of X-ray spectroscopy and the first principles band structure techniques within a framework of DFT.

The energy band structure of a LiNaSO4 has been calculated within the framework of density functional theory for space group P31 c. It has been established that bandgap width Egin the GGA...