Phase transitions and spectral shifts: a quantum mechanical exploration of vibrational frequency in magnesium ferrite.

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 differenc

SUBMITTER: Almutairi TS 

PROVIDER: S-EPMC10790626 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature