Effects of alloying and strain on the magnetic properties of Fe 16N2

Liqin Ke; Kirill D. Belashchenko; Mark Van Schilfgaarde; Takao Kotani; Vladimir P. Antropov

doi:10.1103/PhysRevB.88.024404

Effects of alloying and strain on the magnetic properties of Fe ₁₆N₂

Liqin Ke^*, Kirill D. Belashchenko, Mark Van Schilfgaarde, Takao Kotani, Vladimir P. Antropov

^*Corresponding author for this work

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

74 Citations (Scopus)

Abstract

The electronic structure and magnetic properties of pure and doped Fe ₁₆N₂ systems have been studied in the local-density (LDA) and quasiparticle self-consistent GW approximations. The GW magnetic moment of pure Fe₁₆N₂ is somewhat larger compared to LDA but not anomalously large. The effects of doping on magnetic moment and exchange coupling were analyzed using the coherent potential approximation. Our lowest estimate of the Curie temperature in pure Fe₁₆N₂ is significantly higher than the measured value, which we mainly attribute to the quality of available samples and the interpretation of experimental results. We found that different Fe sites contribute very differently to the magnetocrystalline anisotropy energy (MAE), which offers a way to increase the MAE by small site-specific doping of Co or Ti for Fe. The MAE also increases under tetragonal strain.

Original language	English
Article number	024404
Number of pages	9
Journal	Physical Review B (Condensed Matter and Materials Physics)
Volume	88
Issue number	2
DOIs	https://doi.org/10.1103/PhysRevB.88.024404
Publication status	Published - 8 Jul 2013

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title = "Effects of alloying and strain on the magnetic properties of Fe 16N2",

abstract = "The electronic structure and magnetic properties of pure and doped Fe 16N2 systems have been studied in the local-density (LDA) and quasiparticle self-consistent GW approximations. The GW magnetic moment of pure Fe16N2 is somewhat larger compared to LDA but not anomalously large. The effects of doping on magnetic moment and exchange coupling were analyzed using the coherent potential approximation. Our lowest estimate of the Curie temperature in pure Fe16N2 is significantly higher than the measured value, which we mainly attribute to the quality of available samples and the interpretation of experimental results. We found that different Fe sites contribute very differently to the magnetocrystalline anisotropy energy (MAE), which offers a way to increase the MAE by small site-specific doping of Co or Ti for Fe. The MAE also increases under tetragonal strain. ",

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AU - Ke, Liqin

AU - Belashchenko, Kirill D.

AU - Van Schilfgaarde, Mark

AU - Kotani, Takao

AU - Antropov, Vladimir P.

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AB - The electronic structure and magnetic properties of pure and doped Fe 16N2 systems have been studied in the local-density (LDA) and quasiparticle self-consistent GW approximations. The GW magnetic moment of pure Fe16N2 is somewhat larger compared to LDA but not anomalously large. The effects of doping on magnetic moment and exchange coupling were analyzed using the coherent potential approximation. Our lowest estimate of the Curie temperature in pure Fe16N2 is significantly higher than the measured value, which we mainly attribute to the quality of available samples and the interpretation of experimental results. We found that different Fe sites contribute very differently to the magnetocrystalline anisotropy energy (MAE), which offers a way to increase the MAE by small site-specific doping of Co or Ti for Fe. The MAE also increases under tetragonal strain.

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Effects of alloying and strain on the magnetic properties of Fe ₁₆N₂

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