Structural, electronic, magnetic, and thermoelectric properties of newly predicted Fe2CoS and Ni2CoS alloys for spintronics applications: A DFT study

Abstract

The electronic structure, thermoelectric and magnetic properties of full heusler alloys Fe2CoS and Ni2CoS are hypothetically predicted using Ab-initio calculations. The well-known FP-LAPW is used in the computations. The GGA-PBE functional is used to address exchange-correlations. These alloys have a bandgap in the majority state and metallic behavior in the minority state, which indicates that they are half-metallic ferromagnets. According to the electronic calculations, these alloys have a bandgap in the majority state and are definitely half-metallic ferromagnets. The bandgap findings match the results of the DOS. The magnetic moments of the Fe2CoS and Ni2CoS alloys are computed, indicating half metallicity and strong spin polarisation for these full heusler alloys. The Fe2CoS and Ni2CoS alloys exhibit 100 % spin polarisation at the Fermi level and a half-metallic nature for lattice parameters ranging from 9.730 Å to 10.500 Å and 9.319 Å to 10.060 Å respectively. The thermoelectric properties are also calculated and discussed for the hypothetically predicted compounds using semi-classical Boltzmann transport theory. All these alloys may have potential applications in magnetic devices.