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

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 L2 1 and Hg 2 CuTi-type crystal structures. The best stability is obtained for ferromagnetic Rh 2 MnGa in a Cu 2 MnAl structure with a lattice parameter of 6.07 Å and a total magnetic moment of 4.11[Formula: see text] [Formula: see text]. The compressive strain range from [Formula: see text]% to [Formula: see text]% tensile strain maintains the ferromagnetic nature and enhances the magnetic moment up to 4.39[Formula: see text] [Formula: see text]. The formation energy confirms the inherent stability of Rh 2 MnGa. Other important thermodynamic parameters such as the expansion coefficient ([Formula: see text]), heat capacity ([Formula: see text]), Debye temperature ([Formula: see text]) and Grüneisen constant ([Formula: see text]) are also estimated in this work.