D. Gurung, Keshav Shrestha, Shalika R. Bhandari, Samy Brahimi, Samir Lounis, D. P. Rai
We have investigated the vanadium-based Kagome metal YbV 3 Sb 4 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 E F is contributed by the V- 3 d orbitals, while the localized Yb- 4 f states are positioned below it. The inclusion of spin-orbit coupling (SOC) induces the splitting of Yb- 4 f states, while its impact on the V- 3 d states is moderate. Furthermore, we have incorporated U + SOC , where the Hubbard parameter, which drastically changes the Yb- 4 f states, creates additional splitting, leading to three distinct peaks in the density of states (DOS). Meanwhile, the V- 3 d atoms with the Kagome lattice contribute the maximum to the transport properties, exhibit flat bands near the E F , while being protected under SOC and U + SOC . Herein, we report the vulnerability of the Yb- 4 f 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 Z 2 invariant calculation identifies YbV 3 Sb 4 as a strong topological metal ( ν 0 = 1 ). These findings not only advance our understanding of the underlying quantum phenomena in rare-earth Kagome systems, but also establish YbV 3 Sb 4 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.