Half-Metallic Properties of the Mn2Te Telluride by a First-Principles Study

The electronic band structure, magnetic properties, and half-metallic properties of the Mn2Te compound in the C1b-type, CaF2-type, and Ni2In-type structures have been studied by using the full-potential linearized augmented plane wave (FPLAPW) method within the generalized gradient approximation (GGA). The ferrimagnetic ground state of the Mn2Te compound is the most stable with the C1b-type structure. The value of total magnetic moment, 2 μB/f.u. at the equilibrium lattice constant a0= 5.92 Å, agrees with the Slater–Pauling rule for the C1b-type Mn2Te compound. The Mn2Te compound with the C1b-type structure is found to be a half-metallic ferrimagnet with a half-metallic band gap of 1.19 eV. Half metallicity is kept for a broad range of lattice constants below 6.13 Å. The Curie temperature for the C1b-type structure is calculated to be 1231 K in the mean field approximation (MFA).