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

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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 Ca1 − xTixS. 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 Ca1 − xTixS 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 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 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 ΔEC, ΔEv and the exchange constants N0⍺, N0β are predicted.

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Acknowledgements

The authors are thankful to Prof. P. Blaha and Prof. K. Schwarz at Wien Technical University for the Wien2k package and the group of WIEN2K for useful discussions.

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  1. Laboratory of Condensed Matter and Interdisciplinary Sciences Department of Physics, Faculty of Sciences, Mohammed V University, Rabat, Morocco

    Meryem Ziati & Hamid Ez-Zahraouy

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  1. Meryem Ziati
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  2. Hamid Ez-Zahraouy
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Correspondence to Meryem Ziati.

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Ziati, M., Ez-Zahraouy, H. Theoretical Investigation of Structural, Electronic Properties and Half-Metallic Ferromagnetism in Ca1−xTixS ternary alloys. J Supercond Nov Magn 34, 1441–1452 (2021). https://doi.org/10.1007/s10948-021-05836-8

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