Theoretical Investigation of Structural, Electronic Properties and Half-Metallic Ferromagnetism in Ti doped CaS

TL;DR

This study explores the structural, electronic, and magnetic properties of Ti-doped CaS, revealing room temperature half-metallic ferromagnetism suitable for spintronic applications through first-principles calculations.

Contribution

It provides a theoretical analysis of Ti-doped CaS, demonstrating its potential as a dilute magnetic semiconductor with half-metallic ferromagnetism at room temperature.

Findings

Room temperature ferromagnetism achieved at low Ti concentrations

Materials exhibit half-metallic ferromagnetic behavior

Impurity insertion affects the half-metallic gap and electronic states

Abstract

In this research paper, we investigated the structural, electronic, and magnetic features of titanium atom substituting calciumatom in rock salt structure of CaS to explore the new dilute magnetic semiconductor compounds. The calculations are carried out using the full potential linearized augmented plane wave (FP-LAPW) method based on spin-polarized density functional theory, implemented in WIEN2k code. The generalized gradient approximation and Tran-Balaha modified Becke-Johnson exchange potential. The stability of Ti doped CaS 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 is achieved at low concentrations. The studied materials exhibit half metallic 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 3d Ti states in the gap of the minority spin. Furthermore, to evaluate the effects of the exchange splitting process, the pd exchange splitting and the exchange constants are predicted.