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Correlated two-dimensional (2D) layers, like 1T-phases of TaS2, TaSe2 andNbSe2, exhibit rich tunability through varying interlayer couplings, whichpromotes the understanding of electron-correlation in the 2D limit. However,the coupling mechanism is, so far, poorly understood and was tentativelyascribed to interactions among the d_(z^2 ) orbitals of Ta or Nb atoms. Here,we theoretically show that the interlayer hybridization and localizationstrength of interfacial Se pz orbitals, rather than Nb d_(z^2 ) orbitals,govern the variation of electron-correlated properties upon interlayer slidingor twisting in correlated magnetic 1T-NbSe2 bilayers. Each of the both layersis in a star-of-David (SOD) charge-density-wave phase. Geometric and electronicstructures, and magnetic properties of 28 different stacking configurationswere examined and analyzed using density-functional-theory calculations. Wefound that the SOD contains a localized region (Reg-L), in which interlayer Sepz hybridization plays a paramount role in varying the energy levels of the twoHubbard bands. These variations lead to three electronic transitions among fourinsulating states, which demonstrated the effectiveness of interlayerinteractions to modulate correlated magnetic properties in a prototypicalcorrelated magnetic insulator.

Layer sliding and twisting induced electronic transitions in correlated magnetic 1T-NbSe2 bilayers