Effect of epitaxial strain on the cation distribution in spinel ferrites CoFe2O4 and NiFe2O4: a density functional theory study

Abstract

The effect of epitaxial strain on the cation distribution in spinel ferrites CoFe2O4 and NiFe2O4 is investigated by GGA+U total energy calculations. We obtain a very strong (moderate) tendency for cation inversion in NiFe2O4 (CoFe2O4), in agreement with experimental bulk studies. This preference for the inverse spinel structure is reduced by tensile epitaxial strain, which can lead to strong sensitivity of the cation distribution on specific growth conditions in thin films. Furthermore, we obtain significant energy differences between different cation arrangements with the same degree of inversion, providing further evidence for recently proposed short range B site order in NiFe2O4.

9 pages, 2 figures, revised version

References in corpus (4)

• Electronic structure of normal and inverse spinel ferrites from first principles
• Room temperature spin filtering in epitaxial cobalt-ferrite tunnel barriers
• Epitaxial strain effects in the spinel ferrites CoFe2O4 and NiFe2O4 from first principles
• A Robust Approach for the Growth of Epitaxial Spinel Ferrite Films

Cited by in corpus (12)

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• Magnetization and Anisotropy of Cobalt Ferrite Thin Films
• Electronic structure and optical band gap of CoFe2O4 thin films
• Enhanced ferrimagnetism in auxetic NiFe2O4 in the crossover to the ultrathin film limit
• Strain-Induced Magnetic Anisotropy in Epitaxial Thin Films of the Spinel CoCr${}_2$O${}_4$
• Electronic and optical properties of spinel zinc ferrite: $Ab$ $initio$ hybrid functional calculations
• High-Performance Thermoelectric Oxides Based on Spinel Structure
• Effect of Frustrated Exchange Interactions and Spin-half Impurity on the Electronic Structure of Strongly Correlated NiFe${}_2$O${}_4$
• Magnetic, Optoelectronic, and Rietveld refined structural properties of Al3+ substituted nanocrystalline Ni-Cu spinel ferrites: An experimental and DFT based study
• First-principles study of ferroelectricity induced by p-d hybridization in ferrimagnetic NiFe2O4