Ab-initio optical properties and dielectric response of open-shell spinel zinc ferrite
Mulliken Center for Theoretical Chemistry, University of Bonn, 53115 Bonn, Germany
Received: 19 October 2016
Received in final form: 23 December 2016
Published online: 6 February 2017
In the present work, we predict the optical properties and the dielectric response spectrum of the spinel zinc ferrite Zn2Fe4O8, and show in particular the impact of many-body effects on the absorption spectrum, using advanced many-body perturbation approach. The excitonic effects remarkably redistribute the spectral weights causing a red-shift of 1.6 eV of the maximum of the independent particle G0W0 (IP-G0W0) towards the electron-hole affected spectrum. The excitation spectrum of the zinc ferrite exhibits a low lying doubly degenerated bound dark exciton at 1.84 eV with a fully symmetric excited-state density, and a narrow optical gap setting on at 1.93 eV. We further analyse the electronic transitions and exciton density distributions giving insights to the nature of excitations. The dielectric response of Zn2Fe4O8 shows a particular sensitivity to the excitations higher than the electronic band gap, however it abruptly becomes passive to the incoming electro-magnetic wave and propagates to the negative regions at high energy regimes.
Key words: Solid State and Materials
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2017