First-Principles Insights on Different Physical Properties of MoFe2O4 Ferrites for Magnetic and Energy Applications


Munir H.B. Afaq A. Bakar A. Tahir M.A. Ali I. Ibraheem A.A.
May 2025Springer

Journal of Inorganic and Organometallic Polymers and Materials
2025#35Issue 53980 - 3992 pp.

Structural, electronic, and magnetic properties of MoFe2O4 have been investigated using DFT with the Perdew-Burke-Ernzerhof generalized-gradient approximation as the exchange-correlation functional. The properties of molybdenum ferrite were ascertained via self consistent field calculations using this optimized parameter as an input. The optimized lattice parameter closely matches the experimental value, with only a 1.6548% difference. The mechanical stability is proved by the elastic stability criteria for this material. This materials is further investigated for stability purpose from different thermodynamical parameters at high pressure and temperature range. The results show that molybdenum ferrite has a high magnetic moment of (12.00), and the magneto crystalline anisotropy energy calculations confirm its potential use in manufacturing of spintronics devices such as spin valve magnetic memory and sensors. The thermoelectric parameters like Seebeck coefficient, electrical conductivity, electronic part of the thermal conductivity and power factor against temperature and potential have also been investigated for energy applications.

DFT calculations , Elastic constant , Electronic , Magnetic anisotropy energy , Spinel ferrites

Text of the article Перейти на текст статьи

Center for High Energy Physics, University of the Punjab, Lahore, 54590, Pakistan
Centre of Excellence in Solid State Physics, University of the Punjab, Lahore, 54590, Pakistan
School of Digital Technologies, Narxoz University, Almaty, Kazakhstan
Center for Applied Mathematics and Bioinformatics (CAMB), Gulf University for Science and Technology, Hawally, 32093, Kuwait
Central Labs, King Khalid University, AlQura’a, P.O. Box 960, Abha, Saudi Arabia

Center for High Energy Physics
Centre of Excellence in Solid State Physics
School of Digital Technologies
Center for Applied Mathematics and Bioinformatics (CAMB)
Central Labs

10 лет помогаем публиковать статьи Международный издатель

Книга Публикация научной статьи Волощук 2026 Book Publication of a scientific article 2026