Van Hove tuning of A V3Sb5 kagome metals under pressure and strain

Abstract

From first-principles calculations, we investigate the structural and electronic properties of the kagome metals AV3Sb5 (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.