Anisotropy modulation and band structure reconstruction induced by high pressure in Kagome metal GdV6Sn6

Abstract

The geometric frustrations and unique electronic structures in Kagome lattices normally give rise to various quantum matter ground states. V-based Kagome compounds, such as AV₃Sb₅, exhibit a complex phase diagram under hydrostatic pressure modulation. Herein, we report an electronic structure evolution in another novel V-Kagome system RV₆Sn₆, with pressures changing from 0 to 107 GPa, through density functional calculations. Our results reveal that the electronic density of GdV₆Sn₆ exhibits pronounced anisotropy under high pressures. Specifically, electronic structure instabilities stem from van Hove singularities are observed in the V-Kagome plane, while that remains robust up to approximately 40 GPa in the M momentum space. In the high-pressure regime ($\sim$107 GPa), the newly formed saddle point approaches and crosses the Fermi level, enhancing the density of states (DOS) at the Fermi level. This potentially results in pressure-induced superconductivity, accompanied by the formation of charge channels. Our findings provide essential insights into the electronic structure of GdV₆Sn₆ under high pressures, offering a valuable model for investigating V-Kagome physics in RV₆Sn₆ compounds.