Fe and B Doping Effects on Electronic Structure and Magnetocaloric Characteristics in MnCo 3 : An Ab Initio Calculations and Monte Carlo Simulations

Abstract

The electronic structure and magnetic properties of Fe‐ and B‐doped Mn 1‐x Fe x Co 3‐y B y compounds were systematically investigated using first‐principles density functional theory within the generalized gradient approximation (GGA) combined with Monte Carlo simulations. The effects of Fe and B substitution on the electronic states, magnetic moments, and magnetic phase transition behavior were analyzed. The calculated results reveal that increasing Fe and B concentrations enhances the spin polarization near the Fermi level and strengthens the exchange interactions between magnetic atoms. Consequently, the total magnetic moment exhibits a gradual increase with doping concentration, leading to improved ferromagnetic stability. Monte Carlo simulations based on the calculated magnetic interactions predict a significant enhancement of the Curie temperature, from approximately 38 K for the undoped compound to 162.6 K for the doped systems. The observed increase in Curie temperature is directly correlated with the modification of the electronic structure induced by Fe and B incorporation. These findings provide microscopic insight into the tuning of magnetic properties in Mn‐Co‐based compounds and demonstrate the potential of compositional engineering as an effective strategy for optimizing materials with enhanced magnetocaloric performance.