MSE Talks: Lisa Fredin

Title: Structure-Function Relationships in Metal Oxide Materials

Bio: Lisa A. Fredin is an Assistant Professor of Chemistry at Lehigh University. Her research draws on her background combining experiment and theory to develop computational and theoretical models of fundamental electronic properties to design materials with targeted properties. The Fredin group develops models of the chemistry and physics of a broad range of disordered materials, bridging physical chemistry, material science, nanoscience, and computation; as well as, probing the boundaries of the particle and wave approximations of electrons in materials. Prof. Fredin earned a doctorate in chemistry at Northwestern University, and a bachelor’s in chemistry, biochemistry and applied mathematics (minor in computer science) at the University of Texas at Austin. Before coming to Lehigh, Fredin served as a research chemist at the National Institute of Standards and Technology in Gaithersburg, Maryland.

Abstract: The rich chemistry of metal oxide materials has made them the backbone of many applications, including energy harvesting and conversion. While the properties of the bulk structure of these materials have been well understood for decades, modern application of these materials often use modified materials through defects and dopants, or nanostructured systems. Our work focuses on accurately modelling materials as they exist in experimental systems, including disorder. Through extensive parameter space exploration, we can build comprehensive understanding of structure-function relationships in these materials by both capturing experimental structures correctly and accurate electronic structure by using quantum mechanics. This talk will include what we have learned in Mn-doped perovskite oxides for quantum memory devices and the reactivity of faceted nanocatalysts. In addition, this work shows how predicted properties are dependent on the model structure, which is needed to move beyond understanding experimental measurements with computation to predicting properties and rational design of new materials.

Student Host: Sameer Nabi