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

Abstract

In this research paper, we investigated the structural, electronic, and magnetic features of titanium atom substituting calcium atom in rock-salt structure of CaS to explore the new dilute magnetic semiconductor compounds Ca 1−x Ti x S. The calculations are carried out using the full potential-linearized augmented plane wave (FP-LAPW) method based on spin-polarized density functional theory (SP-DFT), implemented in WIEN2k code. The exchange and correlation potential are described by the generalized gradient approximation (PBE-GGA) and Tran-Balaha modified Becke-Johnson exchange potential (TB − mBJ). The stability of Ca 1−x Ti x S ternary alloys in ferromagnetic state is provided by the total energy released from the optimized structures and defect formation energies. The classical model of Heisenberg is employed to estimate Curie temperature of these compounds. It is found that the room temperature ferromagnetism achieved at low concentrations. The studied materials exhibit halfmetallic ferromagnetic demeanor. The half metallic gaps (GHM) are the extremely significant factors to consider for spintronic applications. The insertion of impurity significantly decreased the value of GHM due the broadening of Ti − 3d states in the gap of the minority spin. Furthermore, to evaluate the effects of the exchange splitting process, the p − d exchange splitting ΔE C , ΔE v and the exchange constants N 0⍺ , N 0β are predicted.

Electronic and Magnetic Properties of Cr and V Doped CaZ (Z = S, Se)

“…On the other hand, Meryam et al explored the new dilute magnetic semiconductor compound Ca1-xTixS using the FP-LAPW method based on SP-DFT. Along with this, it was predicted that these compounds exhibit half-metallic ferromagnetic demeanor [11]. Moreover, Hamidane et al [12,13] reported the half-metallic ferromagnetic properties of II-VI-semiconductor-based DMS compounds such as V-and Crdoped CaS using first-principle calculations, confirming the half-metallic ferromagnetism behavior in these compounds.…”

Structural, optoelectronic, thermoelectric, and thermodynamic properties of novel copper-based halide double perovskites Cs 2 CuXCl 6 (X = Sb, As, Bi): First principles insights

“…Moreover, at the center of each octahedron, there are eight Cs atoms present, forming a perfectly symmetrical arrangement. An optimization of the total energy as a function of the volume is performed with respect to the Murnaghan equation of state given by [19] :…”