Electronic structure, magnetic and optic properties of spinel compound NiFe2O4
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Date
2021
Journal Title
Journal ISSN
Volume Title
Publisher
Université de M'sila
Abstract
We report ab initio investigation of structural, electronic, magnetic and optical properties of the
NiFe2O4 compound. Hubbard parameters are computed for both Ni and Fe atoms. Employing
generalized gradient approximation (GGA) and GGA + U approximations and taking into
consideration four possible types of atomic arrangements, we identify the most stable
structural–magnetic configuration of the system. Interestingly, the inverse spinel NiFe2O4
compound is found to exhibit a ferrimagnetic structure. The ground state structural lattice
parameters and the interatomic distances of spinel NiFe2O4 compound are computed.
Furthermore, band structure calculations demonstrate that NiFe2O4 compound exhibits large
band gaps in both spin configurations with a large magnetic moment. Energetically, ferrite
nickel favors the inverse spinel phase in which Fe and Ni cations in either octahedral or
tetrahedral sites adopt the high-spin configuration. We found that the energy of the normal
spinel is higher than that of the inverse spinel, confirming that inverse spinel is the most stable
structure of the NiFe2O4 compound. The optical behavior of the NiFe2O4 compound is
characterized by calculating the real and imaginary part of the dielectric function, the absorption
coefficients, the refractive index, the optical conductivity and the energy loss. Optimizing
structural, electronic, magnetic and optical properties of this novel compound is crucial for
exploring and utilizing it for modern device applications.
Description
Keywords
spinel, Hubbard, ferrites, high spin configuration, magnetic moment, structural, optical properties