Rh2MnGa full Heusler alloy: Unravelled physical properties and strain-induced magnetic moment using DFT

Abdelhamid Badaoui, Younes Menni, Falah H. Hanoon, Mustafa Bayram and Omolayo M. Ikumapayi
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Abdelhamid Badaoui: Department of Mechanical Engineering, Artificial Intelligence Laboratory for Mechanical and Civil Structures and Soil, Institute of Technology, University Center Salhi Ahmed Naama (Ctr. Univ. Naama), P. O. Box 66, Naama 45000, Algeria
Younes Menni: ��Department of Mechanical Engineering, Energy and Environment Laboratory, Institute of Technology, University Center Salhi Ahmed Naama (Ctr. Univ. Naama), P. O. Box 66, Naama 45000, Algeria
Falah H. Hanoon: ��Department of Physics, National University of Science and Technology, Dhi Qar 64001, Iraq
Mustafa Bayram: �Department of Computer Engineering, Biruni University, Istanbul 34010, Turkey
Omolayo M. Ikumapayi: �Department of Mechanical and Mechatronics Engineering, Afe Babalola University, Ado Ekiti 360101, Nigeria

International Journal of Modern Physics C (IJMPC), 2025, vol. 36, issue 11, 1-15

Abstract: In this work, we will investigate structural, electronic, magnetic, and thermodynamic properties using density functional theory (DFT) and the quasi-harmonic Debye model. We consider ferromagnetic (FM) and non-magnetic (NM) states for L21 and Hg2CuTi-type crystal structures. The best stability is obtained for ferromagnetic Rh2MnGa in a Cu2MnAl structure with a lattice parameter of 6.07 Å and a total magnetic moment of 4.11 μB. The compressive strain range from −6% to +4% tensile strain maintains the ferromagnetic nature and enhances the magnetic moment up to 4.39 μB. The formation energy confirms the inherent stability of Rh2MnGa. Other important thermodynamic parameters such as the expansion coefficient (α), heat capacity (CV), Debye temperature (θD) and Grüneisen constant (γ) are also estimated in this work.

Keywords: Full Heusler alloys; electronic structure; ferromagnetism; Rh2MnGa; DFT; FP-LAPW; strain effect (search for similar items in EconPapers)
Date: 2025
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DOI: 10.1142/S0129183125500184

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