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The quantum spin liquid candidate NaYbSe$_2$ was recently reported to exhibita Mott transition under pressure. Superconductivity was observed in thehigh-pressure metallic phase, raising the question concerning its relation withthe low-pressure quantum spin liquid ground state. Here we combine the densityfunctional theory and the dynamical mean-field theory to explore the underlyingmechanism of the insulator-to-metal transition and superconductivity andestablish an overall picture of its electronic phases under pressure. Ourresults suggest that NaYbSe$_2$ is a charge-transfer insulator at ambientpressure. Upon increasing pressure, however, the system first enters asemi-metallic state with incoherent Kondo scattering against coexistinglocalized Yb-$4f$ moments, and then turns into a heavy fermion metal. Inbetween, there may exist a delocalization quantum critical point responsiblefor the observed non-Fermi liquid region with linear-in-$T$ resistivity. Theinsulator-to-metal transition is therefore a two-stage process.Superconductivity emerges in the heavy fermion phase with well-nested Yb-4$f$Fermi surfaces, suggesting that spin fluctuations may play a role in the Cooperpairing. NaYbSe$_2$ might therefore be the 3rd Yb-based heavy-fermionsuperconductor with a very "high" $T_c$ than most heavy fermionsuperconductors.

Mechanism of the insulator-to-metal transition and superconductivity in the spin liquid candidate NaYbSe$_2$ under pressure