Thermoelectric properties and thermal stability of ferromagnetic half metallic CoVTe alloy, first principles study

Abstract

Thermoelectric properties and the thermal stability of ternary half-Heusler compound CoVTe are investigated for the first time, using the first principles computations. It is found that CoVTe alloy is an indirect half metallic ferromagnetic alloy. The integral value of the total magnetic moment obeys the Slater-Pauling rule which is in accordance with the half-metallic nature of this compound. The negative value of the formation energy EF and the positive value of the cohesive energy Ec show that this alloy can be easily produced experimentally with exothermic formation processes. The thermoelectric properties are computed at different temperatures from 0 to 900 K by step of 50 K and at different chemical potential values from −2 to 2 eV. Moreover, the lattice dynamical results regarding the phonon dispersion curves and phonon density of states are obtained and discussed. The investigated thermodynamic properties are in line with the results obtained by the Debye theory applied to several materials. The attractive magnetic half metallicity as well as the interesting thermoelectric properties make this alloy a good candidate for spintronic and thermoelectric applications.