Van Hove tuning of AV3Sb5 kagome metals under pressure and strain

From first-principles calculations, we investigate the structural and electronic properties of the kagome metals AV(3)Sb(5) (A = Cs, K, Rb) under isotropic and anisotropic pressure. Charge-ordering patterns are found to be unanimously suppressed, while there is a significant rearrangement of p-type and m-type Van Hove point energies with respect to the Fermi level. Already for moderate tensile strain along the V plane and compressive strain normal to the V layer, we find that a Van Hove point can be shifted to the Fermi energy. Such a mechanism provides an invaluable tuning knob to alter the correlation profile in the kagome metal, and suggests itself for further experimental investigation. It might allow us to reconcile possible multidome superconductivity in kagome metals not only from phonons but also from the viewpoint of unconventional pairing.

Automated summary

In this study, the structural and electronic properties of kagome metals AV(3)Sb(5) (A = Cs, K, Rb) under isotropic and anisotropic pressure were investigated using first-principles calculations. The results show that the charge-ordering patterns are suppressed and there is a significant rearrangement of Van Hove point energies. The findings suggest a mechanism for tuning the correlation profile in kagome metals and provide insights for further experimental investigations on unconventional pairing and multidome superconductivity.