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Charge Density at Oxide Surfaces Laurence D. Marks, Northwestern University, DMR 0455371

Charge Density at Oxide Surfaces Laurence D. Marks, Northwestern University, DMR 0455371.

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Charge Density at Oxide Surfaces Laurence D. Marks, Northwestern University, DMR 0455371

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  1. Charge Density at Oxide SurfacesLaurence D. Marks, Northwestern University, DMR 0455371 The understanding of oxide surfaces at the atomic scale is crucial for the development of applications such as catalysis, thin film growth and corrosion. For this the atomic structure and arrangement of atoms needs to be well-understood. In addition, the role water adsorption plays in forming the surface structures needs to be determined. Researchers at Northwestern University have used first-principles quantum mechanical computations to characterize and compare experimentally observed and theoretical surface reconstructions of the SrTiO3 (001) surface. The graph compares several reconstructions for SrTiO3 (001). Convex hull lines have been drawn, blue includes the lowest energy, theoretical reconstruction (√2x√2)R45, while the green is the convex hull if only experimentally observed reconstructions are included. Using the convex hull allows for comparison of reconstructions with different stoichiometries, as well as basis for judging newly solved reconstructions.

  2. Educational OutreachLaurence D. Marks, Northwestern University, DMR 0455371 This project funded the involvement of several undergraduate students in hands-on research. Undergraduates worked directly with graduate students on their own individual projects. Right is a bright field transmission electron micrograph of single crystal YVO4 that has been annealed at 900C. The image was taken by undergraduate, Richard Zou, as part of his project investigating the YVO4 (100) surface. Triangle features are areas of segregated vanadium oxide.

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