Ab initio design of noncentrosymmetric metals: crystal engineering in oxide heterostructures. f. Research Area 6: Physics

Project: Research project

Project Details


Noncentrosymmetric (NCS) materials lack inversion symmetry and are nearly always electrically insulating. Although they are important to current technologies based on non-linear optics, NCS metals (NCS-M) could enable new multifunctional optoelectronic devices. Ešfforts to design and discover NCS-M have been slow, however, due to the scarcity ofmaterials exhibiting these features and the poor microscopic understanding of the mechanisms supporting their coexistence. To overcome these disparities, we propose designing NCS-M by interleaving 3d and 4d perovskite oxides, thereby forming layered heterostructures using a crystal engineering strategy that exploits cation ordering arrangements and MO6 octahedral rotations.�e goal of this research is to computationally build a reliable set of crystal-chemistry guidelines governing the optimal chemistries and heterostructure geometries favorable to NCS-M by isolating the atomic structure–fundamental chemical interactions through density functional theory techniques coupled with group theoretical approaches. �The objectives are to investigate how atomic-scale cation layering alters the coupling between MO6 octahedral rotations and inversion symmetry liŸing distortions; provide a fundamental description of the mechanism supporting NCS and metallicity; evaluate the electrical and optical properties of these materials; and enumerate design criteria which make the selection of chemistries and heterostructure geometries for subsequent experimental synthesis of NCS-M possible.
Effective start/end date12/8/141/7/22


  • Army Research Office (W911NF-15-1-0017 P00009)


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