Density functional theory calculations of magnetocrystalline anisotropy energies for (Fe1-xCox)2B [electronic resource].
- Washington, D.C. : United States. Dept. of Energy, 2015.
Oak Ridge, Tenn. : Distributed by the Office of Scientific and Technical Information, U.S. Dept. of Energy
- Physical Description:
- 23 pages : digital, PDF file
- Additional Creators:
- Lawrence Berkeley National Laboratory
United States. Department of Energy
United States. Department of Energy. Office of Scientific and Technical Information
- We present and discuss density functional theory calculations of magnetic properties of the family of ferromagnetic compounds, (Fe1-xCox)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.
- Published through SciTech Connect.
Journal of Physics. Condensed Matter 27 26 ISSN 0953-8984 AM
Markus Daene; Soo Kyung Kim; Michael P. Surh; Daniel Aberg; Lorin X. Benedict.
- Funding Information:
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