Ab initio Calculations of the Magnetocrystalline Anisotropy in UAuSb2 Ferromagnet |
| J.A. Morkowski and A. Szajek
Institute of Molecular Physics, Polish Academy of Sciences, M. Smoluchowskiego 17, 60-179 Poznań, Poland |
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| The paper presents results of ab initio calculations of the magnetocrystalline anisotropy of UAuSb2, a strongly anisotropic ferromagnet below 36 K. The total energy of the unit cell of UAuSb2 was calculated by two methods: the full potential linear muffin-tin orbitals method and by the full-potential local-orbital minimum basis band structure code. The computations were done for the following quantization directions in the tetragonal unit cell (orientations of the magnetization vector M): [010], [001], [011], [110], [111], and [11½] . The anisotropic contribution to the total energy for various directions were fitted by the least-squares procedure to the expression for the magnetocrystalline energy suitable for tetragonal symmetry EA=K(αx4 +αy4)+ K2αz2, where (αx,αy,αz) is a unit vector along the direction of magnetization M. The band structure calculations predict the direction [111] as the easy axis of magnetization. Values of the calculated anisotropy constants at T=0 are provided. |
| DOI: 10.12693/APhysPolA.115.185 PACS numbers: 75.30.Gw; 71.20.Lp |