First Principles Design of Electronic Materials

Crystalline materials, for example perovskite transition metal oxides, host a wide range of electronic, magnetic, and structural phases that can be exploited in applications. First principles computational methods such as density functional theory use no experimental fitting parameters, and thus provide a reliable means to both reproduce and predict the properties of crystalline electronic materials. These approaches can also be used to perform thought experiments to elucidate the microscopic mechanisms of macroscopic phenomena, build structure-property relationships, and design new materials with desired properties. In this talk, I am going to present results from our recent work on a wide range of emergent phenomena including charge density wave transitions, metallic "ferroelectricity", and transparent correlated metals. I will also briefly discuss three theoretical tools we use most often: Density Functional Theory (DFT), which is the workhorse of first principles calculations of crystalline materials; Dynamical Mean Field Theory (DMFT), which has recently emerged as a means to perform correlated materials design; and group representation theory, which provide a systematic way to approach the symmetry related properties of materials.