Abstract
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.
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