Electronic, magnetic, elastic, thermal and thermoelectric proprieties of Co2MnZ (Z=Al, Ge, Sn)

Abstract

The full-potential linearized augmented plane-wave (FLAPW) method, which is based on density functional theory using the “WIEN2k” code. The exchange-correlation functional was taken within the generalized gradient approximation (GGA), has been used to study the structural, electronic, mechanical, magnetic, and thermal properties of Co2MnZ (Z = Al, Ge, Sn) (CMZ) alloy. When using the GGA + U approximation, all compounds depict half-metallic behavior due to spin polarization at the Fermi level.Get the Curie temperature value and the magnetic moment. We find that the ferromagnetic state is more stable than the antiferromagnetic and nonmagnetic states. The effects of heat on lattice parameters, compressive modulus, volume, heat capacity and thermal expansion coefficient at several pressures were investigated. The thermoelectric performance of these systems was examined.Calculations are performed using the BoltzTrap code, that relies on the semiclassical Boltzmann transport equation. The Seebeck coefficient, electrical conductivity, thermal conductivity, and figure of merit are calculated taking into account the upper and lower spins.