Ti, V, Cr, Mn, Co, and Ni substitution effect on structural, electronic, thermodynamic and magnetic properties of MgS and MgSe for spintronics

For the purposes of fitting the characteristics of the Magnesium sulfide (MgS) and, Magnesium selenide (MgSe) semiconductors in Spintronic applications, a theoretical ab-initio investigation of Transition metals (TM=Ti, V, Cr, Mn, Co, Ni) substitution is performed. The equilibrium properties have be...

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Bibliographic Details
Published in:Materials science & engineering. B, Solid-state materials for advanced technology Solid-state materials for advanced technology, 2023-11, Vol.297, p.116723, Article 116723
Main Authors: El-Achari, T., Rami, R., Goumrhar, F., Drissi, L.B., Drissi El Bouzaidi, M., Ahl Laamara, R.
Format: Article
Language:English
Subjects:
Curie temperature
Half-metals
IIA-VIA DMS family
KKR-CPA
Spintronics
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Summary:For the purposes of fitting the characteristics of the Magnesium sulfide (MgS) and, Magnesium selenide (MgSe) semiconductors in Spintronic applications, a theoretical ab-initio investigation of Transition metals (TM=Ti, V, Cr, Mn, Co, Ni) substitution is performed. The equilibrium properties have been studied in the zinc-blende phase of MgS and MgSe. The effects of temperature and pressure on the structural, electronic, thermodynamic, and magnetic properties of our systems are explored as well. It is found that the introduction of the TMs in MgS and MgSe brings out a half-metallic ferromagnetic behavior with 100% polarization around Fermi level in Ti, V, Cr, Co and Ni cases, contrary to the Mn case where the half-metallic feature does not appear. The double exchange mechanism was the mechanism responsible for magnetism in these systems. Finally, the high Curie Temperate (Tc) of the ferromagnetic systems reveals that Ti, Cr and V substitutions could play a significant role in spintronic applications. •Electronics & magnetism merge, yielding Innovative materials & components for Spintronics.•Half-metallic magnets are 100% spin polarization; ideal for Spintronic apps.•Investigating transition metal substitutions (Ti, V, Cr, Mn, Co, Ni) in MgS and MgSe.•Half-metallic ferromagnetic found for Ti, V, Cr, Co, & Ni substitutions, except Mn.•High Curie temperature for Cr, V, and Ti substitutions above room temperature.
ISSN:0921-5107
1873-4944
DOI:10.1016/j.mseb.2023.116723