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Electronic properties of Kagome metal YbV3Sb4: A first-principles study

D. Gurung1, Keshav Shrestha2, Shalika R. Bhandari3,4, Samy Brahimi5,6, Samir Lounis7, and D. P. Rai1,6,*

  • *Contact author: dibyaprakashrai@gmail.com
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Phys. Rev. Materials 10, 054201 – Published 11 May, 2026

DOI: https://doi.org/10.1103/kk79-9vkx

Abstract

We have investigated the vanadium-based Kagome metal YbV3Sb4 using density functional theory (DFT) combined with the Wannier function analysis. We explore the electronic properties, de Haas-van Alphen (dHvA) effect, and Fermi surface. Our calculations reveal the metallic characteristic in which the majority of the states around the Fermi energy EF is contributed by the V-3d orbitals, while the localized Yb-4f states are positioned below it. The inclusion of spin-orbit coupling (SOC) induces the splitting of Yb-4f states, while its impact on the V-3d states is moderate. Furthermore, we have incorporated U+SOC, where the Hubbard parameter, which drastically changes the Yb-4f states, creates additional splitting, leading to three distinct peaks in the density of states (DOS). Meanwhile, the V-3d atoms with the Kagome lattice contribute the maximum to the transport properties, exhibit flat bands near the EF, while being protected under SOC and U+SOC. Herein, we report the vulnerability of the Yb-4f states under SOC and U+SOC. Furthermore, the Fermi surface is found to comprise quasi-2D cylindrical sheets centered at the Γ point, along with smaller pockets near the Brillouin zone boundaries, which, under combined U+SOC, a small spherical pocket emerges, and the cylindrical sheet exhibits slight deformations. The dHvA frequencies reach as high as 70 kilotesla, which increases with tilt angle, exhibiting a nearly parabolic trend as expected for cylindrical orbits, while a low-frequency branch remains below 1 kilotesla. Only the U+SOC case shows noticeable modification in both the Fermi surface and the dHvA oscillation. Crucially, the Z2 invariant calculation identifies YbV3Sb4 as a strong topological metal (ν0=1). These findings not only advance our understanding of the underlying quantum phenomena in rare-earth Kagome systems, but also establish YbV3Sb4 as a compelling and promising platform for exploring intertwined topology and electron correlations in Kagome lattices, thereby offering valuable insights for engineering quantum phases in layered materials.

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Phys. Rev. Materials 10, 054201– Published 11 May, 2026
  • Received 2 August 2025
  • Revised 21 February 2026
  • Accepted 2 April 2026
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