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ARTICLE

Mechanically Stable, Thermodynamic, Photo-Catalytic and Ferromagnetic Characteristic of Ferrites Al₂Mn(S/Se)₄ for Energy Storage Applications: DFT-Calculations

Hosam O. Elansary¹, Naveed A. Noor², Syed M. Ahmad³, Humza Riaz³, Sohail Mumtaz^4,*

1 Prince Sultan Bin Abdulaziz International Prize for Water Chair, Prince Sultan Institute for Environmental, Water and Desert Research, King Saud University, Riyadh 11451, Saudi Arabia
2 Department of Physics, University of Sargodha, Sargodha, 40100, Pakistan
3 Department of Physics, University of Lahore, Lahore, 54590, Pakistan
4 Department of Chemical and Biological Engineering, Gachon University, 1342 Seongnamdaero, Sujeong-gu, Seongnam-si, 13120, Republic of Korea

* Corresponding Author: Sohail Mumtaz. Email:

Chalcogenide Letters 2026, 23(1), 7 https://doi.org/10.32604/cl.2026.076592

Received 29 September 2025; Accepted 23 November 2025; Issue published 26 January 2026

Abstract

Ferrites are remarkable compounds for energy harvesting and spintronic applications. For this purpose, mechanically stable, thermodynamic, photo-catalytic, and ferromagnetic characteristics of ferrites Al₂Mn(S/Se)₄ have been investigated significantly using PBEsol-GGA and modified Becke Johnson potential (TB-mBJ). In order to determine structural stability, we calculate formation energy (E_f) and Born stability criteria that confirm the structural stability of the Al₂Mn(S/Se)₄. 2D and 3D plots of Poisson’s ratio (υ) and linear compressibility are also used to indicate the stability of these materials. Additionally, thermodynamic characteristics reveal that both ferrites are stable. Spin-polarized electronic properties indicate that both ferrites are ferromagnetic semiconductors with bandgap values of 2.0 eV and 1.3 eV. The hybridization process, exchange constants, double exchange mechanism, and exchange energies are useful in ferromagnetism. The ferromagnetism has been produced due to exchange of spin of electrons rather than the clustering effects of the interior magnetic field of Mn atoms in the structures. It was confirmed through the decrease of magnetic moments of M and its movement towards nonmagnetic (Al, S/Se) sites. Finally, photo-catalytic properties are investigated to show appropriate choice for the oxidation of H₂O at pH values 0–7.

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