FUNDAMENTAL CHARACTERISTICS OF A NEW Hg3TeCl4 CRYSTAL OBTAINED BY MEANS OF THE ELEMENTARY ENERGY BANDS CONCEPT BASED ON AB INITIO BAND STRUCTURE CALCULATIONS

摘要

Ab initio band structure calculations of the orthorhombic $m Hg_3TeCl_4$ crystal of the symmetry $D_{2h}^{15}$ were performed and the topology of its valence band was analyzed in the framework of the elementary energy bands concept. The effective masses of charge carriers were estimated. It was demonstrated that the anisotropy of the effective mass tensor components does not coincide with the mechanical one of the $m Hg_3TeCl_4$ crystal. A possible reason of this fact was proposed.