Magnetocrystalline anisotropy in V- and Cu-doped Fe16N2

Peter Stoeckl; Przemyslaw W Swatek; Jian Ping Wang

doi:10.1063/9.0000354

Magnetocrystalline anisotropy in V- and Cu-doped Fe₁₆N₂

Peter Stoeckl, Przemyslaw W Swatek, Jian Ping Wang

Research output: Contribution to journal › Article › peer-review

2 Scopus citations

Abstract

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 Fe_16-nV_nN₂ and Fe_16-nCu_nN₂ 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.

Original language	English (US)
Article number	035020
Journal	AIP Advances
Volume	12
Issue number	3
DOIs	https://doi.org/10.1063/9.0000354
State	Published - Mar 1 2022

Bibliographical note

Funding 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

Publisher Copyright:
© 2022 Author(s).

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10.1063/9.0000354

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abstract = "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.",

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N2 - 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.

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