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ABSTRACT:
SUBMITTER: Ulpe AC
PROVIDER: S-EPMC7155046 | biostudies-literature | 2020 Mar
REPOSITORIES: biostudies-literature
Chemphyschem : a European journal of chemical physics and physical chemistry 20200212 6
The G0W0, evGW0, evGW, and scGW0 approximations to many-body perturbation theory combined with the Bethe-Salpeter approach (BSE) are applied to calculate electronic and optical properties of the open-shell spinel ferrite ZnFe<sub>2</sub> O<sub>4</sub> . The effect of the various degrees of self-consistency is assessed by comparison to recent experimental results. Furthermore, the influence of the method for obtaining the ground-state wavefunction is studied, including the GGA functional PBE with ...[more]