While giant saturation magnetization has been observed in α″-Fe16N2, its magnetic anisotropy and structural stability leave room for improvement. Several recent studies have investigated the effect of substitution to improve its magnetic properties and/or its stability; among these, substitution of Fe with V or Cu has shown promise. We thus compare the magnetic properties of such alloys in some more detail using first-principles electronic-structure calculations: The magnetocrystalline anisotropy (MCA) energies of ordered Fe16-nVnN2 and Fe16-nCunN2 alloys (n=1, 2), as well as the co-substituted alloy Fe14VCuN2, are obtained within the plane-wave density-functional theory (DFT) code Quantum ESPRESSO.
Bibliographical noteFunding Information:
Authors deeply appreciate the Minnesota Supercomputing Institute (MSI) for providing computational resources used for the DFT calculations (see http://www.msi.umn.edu). Figs. 1, 2 were produced using Mathematica, Version 11.3.0, by Wolfram Research, Inc.25
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