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arXiv · 1210.1028

Magnetic anisotropy energy of disordered tetragonal Fe-Co systems from ab initio alloy theory

Ilja Turek·Josef Kudrnovsky·Karel Carva
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Abstract

We present results of systematic fully relativistic first-principles calculations of the uniaxial magnetic anisotropy energy (MAE) of a disordered and partially ordered tetragonal Fe-Co alloy using the coherent potential approximation (CPA). This alloy has recently become a promising system for thin ferromagnetic films with a perpendicular magnetic anisotropy. We find that existing theoretical approaches to homogeneous random bulk Fe-Co alloys, based on a simple virtual crystal approximation (VCA), overestimate the maximum MAE values obtained in the CPA by a factor of four. This pronounced difference is ascribed to the strong disorder in the minority spin channel of real alloys, which is neglected in the VCA and which leads to a broadening of the d-like eigenstates at the Fermi energy and to the reduction of the MAE. The ordered Fe-Co alloys with a maximum L1_0-like atomic long-range order can exhibit high values of the MAE, which, however, get dramatically reduced by small perturbations of the perfect order.

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Ilja Turek, Josef Kudrnovsky, Karel Carva. 2012-11-23. Magnetic anisotropy energy of disordered tetragonal Fe-Co systems from ab initio alloy theory. https://doi.org/10.1103/physrevb.86.174430

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