Assessment of Magnetism and Magnetocrystalline Anisotropy of (Mn_xFe_1−x)₂P_1−ySi_y( x,y = 0 or 1/3) Compounds for Permanent Magnets

Authors

Priti Rani, Kurukshetra University, Kurukshetra, Haryana
Ali H. Reshak, University of Basrah, Iraq and University Malaysia Perlis, Kangar, MalaysiaFollow
Renu Singla, Kurukshetra University, Kurukshetra, Haryana and Daulat Ram College, University of Delhi, India
Jyoti Thakur, District Institute of Education and Training, Mohra, Ambala, Haryana, India
Sarvesh Kumar, Inter-University Accelerator Centre, Aruna Asaf Ali Marg, New Delhi, India
Timothy A. Hackett, University of Nebraska-Lincoln
Dania Ali, Charles University, Pilsen, Czech Republic
Manish K. Kashyap, Kurukshetra University, Kurukshetra, Haryana and School of Physical Sciences, Jawaharlal Nehru University, New DelhiFollow

Document Type

Article

Date of this Version

2025

Citation

Scientific Reports (2025) 15: 20546

doi: 10.1038/s41598-025-86836-9

Comments

Open access

License: CC BY-NC-ND 4.0

Abstract

In order to calculate the prospects for new transition-metal rich and rare-earth free permanent magnets, we have investigated the electronic and magnetic properties of Fe₂P and related Mn- or/and Si-substituted compounds using full potential linearized augmented plane wave (FPLAPW) method under generalized gradient approximation (GGA) exchange-correlation (XC) functional. In agreement with the experiment, our calculated total magnetic moment and magnetocrystalline anisotropy (MCA) for Fe₂P are found to be 3.03 µ в/f.u. and 538 µeV/f.u. (2.58 MJ/m³), respectively. We find that the substitution of Mn or/and Si in Fe₂P not only enhances the magnetization but also boosts the maximum energy product by preserving the hard magnetic behavior. Our theoretical predictions provide useful insights to enhance magnetization with tolerable loss of MCA for Mn or/and Si substituted Fe₂P. Thus, we propose rare-earth free prospective candidates for permanent magnets through Fe₂P based compounds.