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ABSTRACT:
SUBMITTER: Ulpe AC
PROVIDER: S-EPMC6648862 | biostudies-literature | 2019 Feb
REPOSITORIES: biostudies-literature
Ulpe Anna C AC Bauerfeind Katharina C L KCL Bredow Thomas T
ACS omega 20190225 2
This work is a systematic ab initio study of the influence of spin state and cation distribution on the stability, dielectric constant, electronic band gap, and density of states of ternary transition-metal oxides. As an example, the chemical family of spinel ferrites MFe<sub>2</sub>O<sub>4</sub>, with M = Mg, Sc-Zn is chosen. Dielectric constant and band gap are calculated for various spin states and cation configurations via dielectric-dependent self-consistent hybrid functionals and compared ...[more]