Theoretical Investigation of Structural, Electronic Properties and Half-Metallic Ferromagnetism in Ca1−xTixS ternary alloys

In this research paper, we investigated the structural, electronic, and magnetic features of titanium atom substituting calciumatom in rock salt structure CaS to explore new dilute semiconductor compounds. The calculations are carried out using full potential linearized augmented plane wave (FP-LAPW) method based on spin-polarized density functional theory, implemented WIEN2k code. generalized gradient approximation Tran-Balaha modified Becke-Johnson exchange potential. stability Ti doped ferromagnetic state is provided by total energy released from optimized structures defect formation energies. classical model Heisenberg employed estimate Curie temperature these It found that room ferromagnetism achieved at low concentrations. studied materials exhibit half metallic demeanor. gaps (GHM) extremely significant factors consider for spintronic applications. insertion impurity significantly decreased value GHM due broadening 3d states gap minority spin. Furthermore, evaluate effects splitting process, pd constants predicted.