Thermodynamic and magnetic properties of Pt50Mn50-xMx (M= Cr, Fe) alloys: A first-principles study

Abstract

More recently, the L10 MnPt alloy has received massive attention in data storage applications such as spintronics due to its high ferromagnetic stability and very high Néel temperature. It was found that L10 MnPt alloy showed ferromagnetic behaviour at room temperature. In this study, the effect of introducing antiferromagnetic (Cr) and ferromagnetic (Fe) elements on MnPt alloy is being investigated using density functional theory (DFT). The thermodynamic stability was determined from the heats of formation to check the formability of Pt50Mn50-xMx (M= Cr, Fe; x=6.25, 12.5, 18.75, 25) alloys. These Pt50Mn50-xMx alloys were found to be thermodynamically stable although with lower heats of formation. Overall magnetic moments decrease slightly with an increase in Cr and Fe compositions, only at 6.25 at. % Cr the ferromagnetic state is improved when the c/a ratio is 1.10. The current work revealed that the DFT-based first-principle approach can be used to design new possible compositions for the development of PGM-bearing magnetic materials.