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

• Heusler alloys Fe 2 CoS and Ni 2 CoS are hypothetically predicted using Ab-initio calculations. • These alloys have a bandgap in the majority state and metallic behavior in the minority state. • The Fe 2 CoS and Ni 2 CoS alloys exhibit 100 % spin polarisation at the Fermi level. • The thermoelectric properties are also calculated and discussed for the hypothetically predicted compounds. The electronic structure, thermoelectric and magnetic properties of full heusler alloys Fe 2 CoS and Ni 2 CoS 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 Fe 2 CoS and Ni 2 CoS alloys are computed, indicating half metallicity and strong spin polarisation for these full heusler alloys. The Fe 2 CoS and Ni 2 CoS 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. [ABSTRACT FROM AUTHOR]