Abstract
Band strucutre (BS) plots (a) Ca0.75Ti0.25S and (b) Ca0.75Ti0.25Se calcuated by using mBJ potnetial.
[Display omitted]
•The Ca0.75Ti0.25S and Ca0.75Ti0.25Se are half metallic ferromagnetism with 100% spin polarization.•The exchange energies are exactly according to double exchange mechanism.•The above room temperature ferromagnetism enhance the potential for spintronics.•The thermal conductivity and electrical conductivity ratio is of the order of 10−4.
The electronic, magnetic and thermoelectric properties of Ca0.75Ti0.25S and Ca0.75Ti0.25Se alloys are explored comprehensively. The stabilityin ferromagnetic state (FM) has been ensured by energy released from optimized structures and enthalpy of formation (ΔH). The Heisenberg classical model has been used to calculate Curie temperature (Tc). The band structures (BS) as well as densities of states (DOS) are analyzed to explore half metallic ferromagnetism and 100% spin polarization. The Δx(d) (exchange energy) overcome ΔEcrystal (Crystal field energy) due to ferromagnetism induced by strong hybridization. The negative values of Δx(pd) and exchange constant N0β lesser exchange energy which satisfy the double exchange model. The thermoelectric properties of the studied compounds are elaborated in terms of electrical conductivity, thermal conductivity and Seebeck coefficient. The increase in power factor with the replacement of S by Se has been noted.