Tuesday, April 10, 2007, 1:30 pm — John Dunn Seminar Room, Bldg. 463
An atomic level understanding of the structural and electronic properties of a material is invaluable for explaining and predicting its macroscopic properties. In this presentation, I will demonstrate the power and versatility of first principles methods for studying the effects of interfaces on the polarization in short period ferroelectric superlattices and for understanding the influence that long-range stacking interactions have on the structure of DNA. Results will be presented for PbTiO3/SrTiO3 superlattices and for the application of the newly developed van der Waals density functional on stacked nucleic acid base pairs as a function of helical twist and separation distance. I will discuss how an accurate quantum mechanical description of an interface and the interactions between molecules provides insight into the structure and function of a system and how this information may be used to tune its physical and/or chemical properties.
Hosted by: Mark Hybertsen
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