Charge transfer in LaVO${}_3$/LaTiO${}_3$ multilayers: strain-controlled dimensionality of interface metallicity between two Mott insulators

Abstract

We use density functional theory plus dynamical mean-field theory to demonstrate the emergence of a metallic layer at the interface between the two Mott insulators LaTiO${}_3$ and LaVO${}_3$. The metallic layer is due to charge transfer across the interface, which alters the valence state of the transition metal cations close to the interface. Somewhat counter-intuitively, the charge is transferred from the Ti cations with formal $d^1$ electron configuration to the the V cations with formal $d^2$ configuration, thereby increasing the occupation difference of the $t_{2g}$ states. This can be understood as a result of a gradual transition of the charge transfer energy, or electronegativity, across the interface. The spatial extension of the metallic layer, in particular towards the LaTiO${}_3$ side, can be controlled by epitaxial strain, with tensile strain leading to a localization within a thickness of only two unit cells. Our results open up a new route for creating a tunable quasi-two-dimensional electron gas in materials with strong electronic correlations.

arXiv comment8 pages, 6 figures

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• On the effect of charge self-consistency in DFT+DMFT calculations for complex transition metal oxides
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• Multilayer engineering of CaVO${}_3$ thin films with SrTiO${}_3$ and LaAlO${}_3$ from DFT+DMFT
• Interfacial and thickness effects in La${}_{2/3}$Sr${}_{1/3}$MnO${}_3$/YBa${}_2$Cu${}_3$O${}_7$ superlattices