Mechanism of the insulator-to-metal transition and superconductivity in the spin liquid candidate NaYbSe2 under pressure

Abstract The quantum spin liquid candidate NaYbSe2 was recently reported to exhibit a Mott transition under pressure. Superconductivity was observed in the high-pressure metallic phase, raising the question concerning its relation with the low-pressure quantum spin liquid ground state. Here we combine the density functional theory and the dynamical mean-field theory to explore the underlying mechanism of the insulator-to-metal transition and superconductivity and establish an overall picture of its electronic phases under pressure. Our results suggest that NaYbSe2 is a charge-transfer insulator at ambient pressure. Upon increasing pressure, however, the system first enters a semi-metallic state with incoherent Kondo scattering against coexisting localized Yb-4f moments, and then turns into a heavy-fermion metal. In between, there may exist a delocalization quantum critical point responsible for the observed non-Fermi liquid region with linear-in-T resistivity. The insulator-to-metal transition is therefore a two-stage process. Superconductivity emerges in the heavy-fermion phase with well-nested Yb-4f Fermi surfaces, suggesting that spin fluctuations may play a role in the Cooper pairing. NaYbSe2 might therefore be the 3rd Yb-based heavy-fermion superconductor with a very “high” T c than most heavy-fermion superconductors.