On the Interplay Between Oxygen Vacancies and Small Polarons in Manganese Iron Spinel Oxides.

ABSTRACT: Ternary spinel oxides are promising materials due to their potentially versatile properties resulting from the disorder inherent in their crystal structure. To fully unlock the potential of these materials, a deeper understanding of their electronic structures, both as pristine and defective crystals, is required. In the present work, we investigate the effects of oxygen vacancies on the electronic structure and charge transport properties of the ternary spinel oxide Mn _x Fe_3-x O₄, modeled on epitaxial thin films of the material, using density functional theory + U (DFT + U). The formation energy of a single oxygen vacancy in the spinel cell is found to be large and unaffected by changes in stoichiometry, in agreement with experi

SUBMITTER: Eppstein R 

PROVIDER: S-EPMC9888643 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature