2016/05/23 by Vaideesh Loganathan, Loganathan, Vaideesh, Jian-Xin Zhu +4
Engineering · Materials Science · Physics and Astronomy · #Chalcogenide Semiconductor Thin Films #Crystal Structures and Properties #FOS: Physical sciences #Iron-based superconductors research #Strongly Correlated Electrons (cond-mat.str-el) #cond-mat.str-el
paper · pdf · doi:10.48550/arxiv.1605.07141
arxiv created 2016/05/23 · openalex publication_date 2016/05/23 · arxiv updated 2016/05/24 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We present a first-principles study of the large magneto-crystalline anisotropy in the intercalated di-chalcogenide material \ceFe0.25TaS2, 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.