High-throughput Mapping of Functional Dielectric/Metallic Heterostructures
In this project, the rich physics of three large families of artificially structured oxide materials are being studied using a synergistic combination of theoretical and experimental methods. The principal objective is to map the structure and properties of three selected broad families of superlattices (superlattices of SrMO3 where M=V, Cr, Mn, Fe, Co, Mo or Ru combined with SrTiO3, PbTiO3 or LaMO3) spanning an enormous configuration space. These artificially structured materials, obtained by stacking atomically-thin layers of two or more different compounds, offer enormous flexibility in the choice of constituents, layer thickness, stacking sequence and choice of substrate, which can strongly influence their structure and properties. The approach being developed and applied in this project, integrating computational data-driven search and modeling methods with sophisticated first-principles analysis and state-of-the-art experimental synthesis and characterization of selected materials, allows the design and discovery of novel materials with specified functional properties enhanced and/or distinct from those possible in naturally occurring compounds, thus having the potential to enable transformative technologies.
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