title: Electronic structure and optical band gap determination of NiFe2O4.
abstract: In a theoretical study we investigate the electronic structure and band gap of the inverse spinel ferrite NiFe2O4. The experimental optical absorption spectrum is accurately reproduced by fitting the Tran-Blaha parameter in the modified Becke-Johnson potential. The accuracy of the commonly applied Tauc plot to find the optical gap is assessed based on the computed spectra and we find that this approach can lead to a misinterpretation of the experimental data. The minimum gap of NiFe2O4 is found to be a 1.53 eV wide indirect gap, which is located in the minority spin channel.
authors.affiliation: Center for Spinelectronic Materials and Devices, Department of Physics, Bielefeld University, D-33501 Bielefeld, Germany.
authors.forename: Markus
authors.initials: M
authors.lastname: Meinert
authors.forename: Günter
authors.initials: G
authors.lastname: Reiss
mesh_terms: D004553:Electric Conductivity; D004581:Electronics; D005290:Ferric Compounds / Q000737:chemistry*; D008958:Models, Molecular; D009532:Nickel / Q000737:chemistry*; D055620:Optical Phenomena; D012666:Semiconductors
chemical_list: D005290:Ferric Compounds; C550717:nickel ferrite; D009532:Nickel