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arXiv · 1605.07141

Large magnetic anisotropy in Fe_{0.25}TaS_2

Vaideesh Loganathan·Jian-Xin Zhu·Andriy H. Nevidomskyy
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Abstract

We present a first-principles study of the large magneto-crystalline anisotropy in the intercalated di-chalcogenide material \ce{Fe_{0.25}TaS_2}, investigated with the DFT+U approach. We verify a uniaxial magnetocrystalline anisotropy energy(MAE) of 15meV/Fe. in the material. We further analyze the dependence of MAE on the constituent elements and the effect of spin-orbit coupling. Contrary to conventional intuition, we find a small contribution to MAE due to strong spin-orbit coupling in the heavier element, Ta. We show that the electronic configuration, crystal field environment and correlational effects of the magnetic ion are more important.

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Vaideesh Loganathan, Jian-Xin Zhu, Andriy H. Nevidomskyy. 2016-05-23. Large magnetic anisotropy in Fe_{0.25}TaS_2. https://arxiv.org/abs/1605.07141

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