Magnetic functional materials remain an area of research interest for applications in electronic devices. Among these materials, Mn₅₀Pt₅₀ alloy has received a great deal of attention in practical potential applications such as spintronics due to its high-thermal and magnetic stability. It was reported previously that L1₀ Mn₅₀Pt₅₀ alloy shows ferromagnetic ordering at room temperature. In this study, the effect of the partial substitution of Pt with Co was investigated using density functional theory (DFT) approach. The thermodynamic, magnetic and mechanical properties were determined to check the stability of Mn₅₀Pt_50-xCo_x alloys. The results showed that the L1₀ phase has the lowest heat of formation when the c/a ratio is 1.10 for 6.25 at.% Co. Overall magnetic moments improve with an increase in Co compositions when the c/a ratio is 1.10. The obtained results reveal that Mn₅₀Pt_50-xCo_x alloys exhibit attractive magnetic and mechanical properties for future magnets in spintronics applications. Graphical 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 Pt₅₀Mn_50-xM_x (M= Cr, Fe; x=6.25, 12.5, 18.75, 25) alloys. These Pt₅₀Mn_50-xM_x 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.

MnPt’s exceptional stability and extremely high Néel temperature have generated a lot of interest in data storage applications. Previously, it was reported experimentally that the MnPt alloy shows ferromagnetic (FM) behavior at room temperature. In this study, the effects of partial substitution of Pt with Pd, Au, and Ag on magnetic properties is investigated using density functional theory. The stability of Mn₅₀Pt_50−xM_x (M = Pd, Au, Ag, x = 6.25, 12.5, 18.75) alloys was assessed by determining their thermodynamic, magnetic, and mechanical properties. The calculated lattice constants of Mn₅₀Pt₅₀ agree well with available theoretical results. The Mn₅₀Pt_50−xM_x alloys’ formability was assessed by measuring the thermodynamic stability using the heat of formation. It was found that B2 Mn₅₀Pt_50−xPd_x alloys (0 ≤ x ≤ 18.75) are thermodynamically stable due to the negative heat of formation close to that of a pristine MnPt alloy. Based on the elasticity results, the B2 Mn₅₀Pt_50−xPd_x is most likely to undergo martensitic transformation for the entire considered composition range. From the calculated values of the Poisson′s ratio, it is shown that an increase in Pd, Ag, and Au effectively improves the ductility of the B2 Mn₅₀Pt_50−xM_x compounds. It was revealed that ferromagnetism is maintained with Pd addition but significantly reduced in the case of Au and Ag. Thus, this work showed that density functional theory can be exploited to propose new possible compositions for future magnets in spintronic applications.

The magnetic properties of MnPt alloy have attracted much attention due to its potential use in magnetic recording and spintronics. Previous studies have indicated that this alloy retains its antiferromagnetism at room temperature. Only a few studies have been done on a ferromagnetic (FM) MnPt alloy, despite its higher magnetic moment than FePt. In this study, the effect of group VIII elements (Fe, Ru) on the thermodynamic, magnetic and vibrational properties of MnPt alloy is being investigated using density functional theory (DFT) based calculations. The heats of formation were found to increase with an increase in Fe and Ru compositions, indicating that the thermodynamic stability is not enhanced. It was also found that the ferromagnetic state is improved below 12.5 at. % Fe. The vibrational properties are estimated from the calculated phonon dispersion curves. Based on the results, these alloys would be suitable for the development of high-strength magnetic components in the future.

Neodymium-based permanent magnets (Nd₂Fe₁₄B) are widely applied in technologies such as electric vehicles and wind turbines due to their high magnetic strength and resistance to demagnetization. Despite these advantages, their performance is limited by a low operating temperature (<585 K) and poor mechanical properties. This study explores the influence of rare earth substitutions, specifically Gd and Ce, on the structural, electronic, mechanical, and magnetic behaviour of Nd₂Fe₁₄B using ab initio density functional theory. Thermodynamic stability, assessed via heats of formation, indicates NdCeFe₁₄B as the most stable composition. Partial substitution with Gd enhances ductility, mechanical stability, magnetic strength, and Curie temperature, offering a pathway to improved permanent magnets. These insights support the design of advanced magnetic materials with higher operating temperatures and superior mechanical performance.