Informatics-aided computational design of functional layered oxides

We discuss a data-driven \emph{ab initio} protocol with predictive capability to design and accelerate the discovery of noncentrosymmetric (NCS) inorganic oxides. Our approach synergistically integrates applied group theory, materials informatics and density functional theory (DFT) to uncover geometry-chemistry-symmetry guidelines for computational design of new NCS materials, specifically oxygen octahedra containing basic building units. Using this approach, we identify new and previously unknown compositions with potential for realizing NCS structures in the bulk $n$=1 Ruddlesden-Popper (RP) oxides. We then validate our predictions using DFT calculations. Our approach enables rational design and engineering of both crystal structures and functionalities.