BAND ENERGY PARAMETERS AND DENSITY-FUNCTIONS OF ORTHORHOMBIC-TLI

The results of ab initio calculations ot' the ground state and electronic charge density distribution of orthorhombic TlI single crystals are presented. These parameters are derived from the total ground state energy of the crystal and calculated in the local density approximation of one-particle Kohn Sham equations. The ab initio norm-conserving non-local pseudopotential is used. The origin of different bands is defined and the charge density is calculated. The contributions from different bands to the charge density distribution are estimated. An unusual behaviour of the E(k)-dispersion near the energy band gap was found. The results are compared with the few existing measurements and with the calculations of other investigators,