Electronic structure and optical band gap determination of NiFe2O4

J Phys Condens Matter. 2014 Mar 19;26(11):115503. doi: 10.1088/0953-8984/26/11/115503. Epub 2014 Mar 3.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Electric Conductivity*
  • Electronics*
  • Ferric Compounds / chemistry*
  • Models, Molecular*
  • Nickel / chemistry*
  • Optical Phenomena*
  • Semiconductors*

Substances

  • Ferric Compounds
  • nickel ferrite
  • Nickel