First-principles study on the electronic and elastic properties of Fe and Ru alloyed B2 MnPt alloy

Abstract A high Néel temperature and large magnetocrystalline anisotropy energy of MnPt alloy have attracted much interest in magnetic recording and spintronic applications in recent years. This alloy maintained its antiferromagnetism at room temperature. Despite its higher magnetic strength than FePt alloy, very few studies have been conducted on ferromagnetic (FM) MnPt alloy. The effect of ternary M (Fe, Ru) additions on MnPt alloy electronic and elastic properties is studied using density functional theory (DFT). In order to introduce the dopants on the Pt sub-lattice, a 2 × 2 × 2 supercell was used. It was found that Mn 50 Pt 50 − x M x alloys display ferromagnetic behaviour due to a significant difference between the spin-down and spin-up tDOS. Considering the study’s results, these alloys may be used to develop high-strength magnetic components in the near future. Graphical abstract