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First-Principles Calculation of the Topological Nodal-Line Semimetal FeGe₂



Author(s)

Yuchen Zou, Jianan Bian and Yiming Yu

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DOI:10.17265/2161-6221/2024.1-3.001

School of Science, Jiliang University, Hangzhou 310018, China

The electronic and topological properties of FeGe₂ with a tetragonal crystal structure were investigated via first-principles calculations. The results demonstrate that FeGe₂ in this structure exhibits anti-ferromagnetism, with two bands crossing the Fermi level nesting each other at high-symmetry points in the Brillouin zone, forming a nodal ring where the nodes intersect in momentum space. Additionally, it possesses nontrivial topological surface states. Upon inclusion of SOC (spin-orbit coupling), there are no significant changes observed in the band structure, nodal features, or surface states, indicating the persistence of its topological nodal-line characteristics.

Topological semimetal, first-principles calculations, electronic property, topological property.