Interfacial doping in LaVO₃/SrVO₃ multilayers from DFT plus DMFT

We investigate the effect of spatial doping of the Mott insulator LaVO3 by inserting a few layers of the correlated metal SrVO3 in multilayer geometries. Using DFT in combination with DMFT, we demonstrate that this leads to a geometrically confined and robust metallic layer that stabilizes the metallicity in SrVO3 even in the ultrathin layer limit, suppressing a potential dimensionality-induced metal-insulator transition. For a thicker SrVO3 layer, we find a continuous transition of both structural and electronic properties across the interface between the two materials, with bulk properties reestablished on a length scale of 2 to 3 unit cells away from the interface. We show that a strain modulation applied along the growth direction can lead to asymmetric charge reconstruction at chemically symmetric interfaces. However, we find that this effect is rather weak, implying that fractional occupancy, and thus metallicity, persists at the interfaces.