Charge transfer across transition metal oxide interfaces: emergent conductance and new electronic structure

Abstract

We perform density functional theory plus dynamical mean field theory calculations to investi- gate internal charge transfer in an artificial superlattice composed of alternating layers of vanadate and manganite perovskite and Ruddlesden-Popper structure materials. We show that the elec- tronegativity difference between vanadium and manganese causes moderate charge transfer from VO2 to MnO2 layers in both perovskite and Ruddlesden-Popper based superlattices, leading to hole doping of the VO2 layer and electron doping of the MnO2 layer. Comparison of the perovskite and Ruddlesden-Popper based heterostructures provides insights into the role of the apical oxy- gen. Our first principles simulations demonstrate that the combination of internal charge transfer and quantum confinement provided by heterostructuring is a powerful approach to engineering electronic structure and tailoring correlation effects in transition metal oxides.