Däne Markus, Kim Soo Kyung, Surh Michael P, Åberg Daniel, Benedict Lorin X
Lawrence Livermore National Laboratory, PO Box 808, L-372, Livermore, CA 94551, USA.
J Phys Condens Matter. 2015 Jul 8;27(26):266002. doi: 10.1088/0953-8984/27/26/266002. Epub 2015 Jun 15.
We present and discuss density functional theory calculations of magnetic properties of the family of ferromagnetic compounds, (Fe(1-x)Co(x))(2)B, 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. The effect of lattice relaxations is shown to be small. Calculations of the Curie temperature for this alloy are also presented.
我们展示并讨论了铁磁化合物(Fe(1-x)Co(x))(2)B族磁性的密度泛函理论计算，特别关注磁晶各向异性能量(MAE)。使用各种大小的周期性超胞(最多96个原子)，结果表明，MAE成分依赖性的一般定性特征与实验结果一致，而我们预测的数值比实验值大。我们发现，相对于用96原子超胞构建的构型统计样本，使用小超胞(6和12原子)有利于获得更大的MAE值。晶格弛豫的影响很小。还给出了该合金居里温度的计算结果。
