Electronic structure and optical band gap determination of NiFe2O4

Abstract

In a theoretical study we investigate the electronic structure and the 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 1.53eV wide indirect gap, which is located in the minority spin channel.

4 pages, 4 figures

References in corpus (3)

• k.p theory for two-dimensional transition metal dichalcogenide semiconductors
• Libxc: a library of exchange and correlation functionals for density functional theory
• Electronic structure of normal and inverse spinel ferrites from first principles

Cited by in corpus (8)

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• First-principles study of ferroelectricity induced by p-d hybridization in ferrimagnetic NiFe2O4
• Investigation on nickel ferrite nanowire device exhibiting negative differential resistance $-$ a first-principles investigation
• Simulation study of ballistic spin-MOSFET devices with ferromagnetic channels based on some Heusler and oxide compounds
• Materials Relevant to Realizing a Field-Effect Transistor based on Spin-Orbit Torques