Density functional theory calculations of magnetocrystalline anisotropy energies for (Fe1-xCox)2B

Daene, Markus; Kim, Soo Kyung; Surh, Michael P.; Aberg, Daniel; Benedict, Lorin X.

doi:10.1088/0953-8984/27/26/266002

Title: Density functional theory calculations of magnetocrystalline anisotropy energies for (Fe_1-xCo_x)₂B

Journal Article · Mon Jun 15 00:00:00 EDT 2015 · Journal of Physics. Condensed Matter

DOI:https://doi.org/10.1088/0953-8984/27/26/266002· OSTI ID:1245713

Daene, Markus ^[1]; Kim, Soo Kyung ^[2]; Surh, Michael P. ^[1]; Aberg, Daniel ^[1]; Benedict, Lorin X. ^[1]

Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Georgia Institute of Technology, Atlanta, GA (United States)

We present and discuss density functional theory calculations of magnetic properties of the family of ferromagnetic compounds, (Fe_1-xCo_x)₂B, focusing specifically on the magnetocrystalline anisotropy energy (MAE). Using periodic supercells of various sizes (up to 96 atoms), it is shown that the general qualitative features of the composition dependence of the MAE is in agreement with experimental findings, while our predicted magnitudes are larger than those of experiment. We find that the use of small supercells (6 and 12-atom) favors larger MAE values relative to a statistical sample of configurations constructed with 96-atom supercells. As a result, the effect of lattice relaxations is shown to be small. Calculations of the Curie temperature for this alloy are also presented.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 1245713

Report Number(s):: LLNL-JRNL-668445

Journal Information:: Journal of Physics. Condensed Matter, Vol. 27, Issue 26; ISSN 0953-8984

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 13 works

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Cited By (2)

Discovery of ferromagnetism with large magnetic anisotropy in ZrMnP and HfMnP Lamichhane, Tej N.; Taufour, Valentin; Masters, Morgan W. Applied Physics Letters, Vol. 109, Issue 9 https://doi.org/10.1063/1.4961933	journal	August 2016
Discovery of ferromagnetism with large magnetic anisotropy in ZrMnP and HfMnP Lamichhane, Tej N.; Taufour, Valentin; Masters, Morgan W. arXiv https://doi.org/10.48550/arxiv.1612.03166	text	January 2016

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Title: Density functional theory calculations of magnetocrystalline anisotropy energies for (Fe_1-xCo_x)₂B