Multi-Functional Properties of Manganese Pnictides: A First-Principles Study on Magneto-Optics and Magnetocaloric Properties
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| Main Authors: | , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866911329107836928 |
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| author | S, Jayendran G, Abhishek K R, Suresh Fjellvåg, Helmer P, Ravindran |
| author_facet | S, Jayendran G, Abhishek K R, Suresh Fjellvåg, Helmer P, Ravindran |
| contents | Magnetic refrigeration presents an energy-efficient and environmentally benign alternative to traditional vapour-compression cooling technologies. It relies on the magnetocaloric effect, in which the temperature of a magnetic material changes in response to variations in an applied magnetic field. Optimal magnetocaloric materials are characterized by a significant change in magnetic entropy under moderate magnetic field. In this study, we systematically investigated the inter-atomic exchange interactions, magnetic anisotropy energy and magnetocaloric properties of MnX (X = N, 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 largest Kerr effect observed in MnBi can be inferred as a combined effect of maximal exchange splitting of Mn 3d states and the large spin-orbit coupling of Bi. To extract site-projected spin and orbital moments, spin-orbit coupling and orbital polarization correction are accounted in the present calculation, which shows good agreement between the moment 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. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2512_18253 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Multi-Functional Properties of Manganese Pnictides: A First-Principles Study on Magneto-Optics and Magnetocaloric Properties S, Jayendran G, Abhishek K R, Suresh Fjellvåg, Helmer P, Ravindran Materials Science Computational Physics Magnetic refrigeration presents an energy-efficient and environmentally benign alternative to traditional vapour-compression cooling technologies. It relies on the magnetocaloric effect, in which the temperature of a magnetic material changes in response to variations in an applied magnetic field. Optimal magnetocaloric materials are characterized by a significant change in magnetic entropy under moderate magnetic field. In this study, we systematically investigated the inter-atomic exchange interactions, magnetic anisotropy energy and magnetocaloric properties of MnX (X = N, 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 largest Kerr effect observed in MnBi can be inferred as a combined effect of maximal exchange splitting of Mn 3d states and the large spin-orbit coupling of Bi. To extract site-projected spin and orbital moments, spin-orbit coupling and orbital polarization correction are accounted in the present calculation, which shows good agreement between the moment 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. |
| title | Multi-Functional Properties of Manganese Pnictides: A First-Principles Study on Magneto-Optics and Magnetocaloric Properties |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2512.18253 |