First-Principle Calculations of Magnetic Properties of Dy6(Fe,Mn)Bi2 Compounds

The magnetic properties of Dy6MnBi2 and Dy6FeBi2 intermetallic compounds have been investigated within the framework of density functional theory. These materials are attracting considerable attention due to their potential in magnetic refrigeration applications, as they exhibit a pronounced magnetocaloric effect. In the present work, we compute the equation of state, electronic density of states, and magnetic moments, and compare the results with available experimental data. The calculated quantities are found to be in good agreement with the experimental findings, thereby supporting once again the reliability of DFT as a theoretical framework for exploring the magnetic behavior of ternary intermetallic compounds.