期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 26, 期 11, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0953-8984/26/11/115503
关键词
NiFe2O4; band structure; band gap; optical absorption; inverse spinel
资金
- Deutsche Forschungsgemeinschaft [RE1052/24-1]
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.
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