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MSE Seminar: Structural and Electronic Phenomena in Crystals Speaker: Turon Birol, Assistant Professor, Chemical Engineering & Materials Science, Title: Structural and Electronic Phenomena in Crystals: First Principles Calculations and Materials Design Abstract: First principles computational methods provide a reliable means to both reproduce and predict the properties of crystalline 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, Dr. Birol is going to present results from his recent work on a wide range of emergent phenomena including charge density wave transitions, metallic "ferroelectricity," and transparent correlated metals. He will also discuss the capabilities and shortcomings of 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 and representation theories, which provide a systematic way to approach the symmetry related properties of materials. Bio:
This Event is For: Campus |