ArticleRSC advances2024
Phase transitions and spectral shifts: a quantum mechanical exploration of vibrational frequency in magnesium ferrite.
Article in RSC advances, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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Who cites it
2 citing papers in PubMed, 5 citations in OpenAlex.
- Cation and Spin Interactions in Cadmium Ferrite: A Quantum Mechanical Study.International journal of molecular sciences · 2025Article
- Unveiling the Impact of Spin and Cation Dynamics on Raman Spectroscopy in Co-Ferrite.ACS physical chemistry Au · 2025Article
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1 author at 1 institution in 1 country.
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Abstract
Spinel ferrites represent an integral subset of magnetic materials, with their inherent properties largely influenced by cation occupancy and spin interaction. In this study, we present an in-depth theoretical exploration of the phase transition landscape of pure magnesium-ferrite, deploying hybrid functionals and a local Gaussian basis set to scrutinize the relaxed lattice structure, relative energy, magnetic properties, electronic characteristics, and vibrational frequencies. Our investigation reveals that the ground state of magnesium-ferrite is an open-shell system with an inverse structure. This is characterized by the complete occupancy of octahedral sites by magnesium atoms, with Iron atoms dispersed between both tetrahedral and octahedral sites. We found a relative energy difference of 0.41 eV between the antiferromagnetic ground configuration and the ferro arrangement within the inverse structure. Furthermore, our research also delved into the impact of spin rearrangement and inversion (
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