Band alignment and charge transfer in complex oxide interfaces

Abstract

The synthesis of transition metal heterostructures is currently one of the most vivid fields in the design of novel functional materials. In this paper we propose a simple scheme to predict \emph{band alignment }and \emph{charge transfer} in complex oxide interfaces. For semiconductor heterostructures band alignment rules like the well known Anderson or Schottky-Mott rule are based on comparison of the work function or electron affinity of the bulk components. This scheme breaks down for oxides due to the invalidity of a single workfunction approximation as recently shown (Phys. Rev. B 93, 235116; Adv. Funct. Mater. 26, 5471). Here we propose a new scheme which is built on a continuity condition of valence states originating in the compounds' shared network of oxygen. It allows for the prediction of sign and relative amplitude of the intrinsic charge transfer, taking as input only information about the bulk properties of the components. We support our claims by numerical density functional theory simulations as well as (where available) experimental evidence. Specific applications include i) controlled doping of SrTiO${}_3$ layers with the use of 4$d$ and 5$d$ transition metal oxides and ii) the control of magnetic ordering in manganites through tuned charge transfer.

Comments and suggestions are welcome

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• Charge transfer in LaVO${}_3$/LaTiO${}_3$ multilayers: strain-controlled dimensionality of interface metallicity between two Mott insulators
• Pitfalls and solutions for perovskite transparent conductors
• Band-Engineered LaFeO${}_3$-LaNiO${}_3$ Thin Film Interfaces for Electrocatalysis of Water
• Local polarization and valence distribution in LaNiO3/LaMnO3 heterostructures
• Emergent Half Metal at Finite Temperatures in a Mott Insulator
• Multifunctional Oxides for Topological Magnetic Textures by Design
• Emerging interfacial magnetization in isovalent manganite heterostructures driven by octahedral coupling
• Strain Effects in SrHfO${}_3$ Films Grown by Hybrid Molecular Beam Epitaxy
• Interfacial and thickness effects in La${}_{2/3}$Sr${}_{1/3}$MnO${}_3$/YBa${}_2$Cu${}_3$O${}_7$ superlattices
• Surface Stability of SrNbO${}_{3+\delta }$ Grown by Hybrid Molecular Beam Epitaxy