Multifunctional properties of manganese pnictides: A first-principles study on magneto-optics and magnetocaloric properties
Phys. Rev. Materials 10, 074405 – Published 9 July, 2026
DOI: https://doi.org/10.1103/qrsh-1cjs
Abstract
Magnetic refrigeration presents an energy-efficient and environmentally benign alternative to traditional vapor-compression cooling technologies. It relies on the magnetocaloric effect, in which the temperature of a magnetic material changes in response to variations in the applied magnetic field. Optimal magnetocaloric materials are characterized by a significant change in magnetic entropy under moderate magnetic fields. In this study, we systematically investigated the interatomic exchange interactions, magnetic anisotropy energy and magnetocaloric properties of (, P, As, Sb, Bi) using a combination of density functional theory and Monte Carlo simulations. Additionally, the magneto-optical Kerr and Faraday spectra were computed using the all-electron, fully relativistic, full-potential linearized muffin-tin orbital method. The large magneto-optical response observed in MnBi originates from the interplay between the strong exchange splitting of Mn states and the substantial spin-orbit interaction associated with the heavy Bi atom. To extract the site-projected spin and orbital moments, spin-orbit coupling and orbital polarization correction were accounted for in the present calculation, which shows good agreement between the moments obtained from the x-ray magnetic circular dichroism sum rule analysis, spin-polarized calculation, and experimental studies. The magnetic transition temperatures predicted through Monte Carlo simulations were in good agreement with the corresponding experimental values. Our results provide a unified microscopic understanding of magnetocaloric performance and magneto-optical activity in Mn-based pnictides and establish a reliable computational framework for designing next-generation magnetic refrigeration materials.
