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A Multiphysics Approach for the Self-Assembly of Nanocrystal Checkerboards

IRG1 has developed a toolkit for carrying out simulated X-ray   adsorption   spectroscopy   (XAS).   XAS   is   a powerful technique for understanding the surface local structure  and  chemistry  of  complex  interfaces  at  the nanoscale.

The  team  used  XAS  to  understand  the  factors  that contribute  to  changes  in  the  electronic  structure  of ferroelectric  BaTiO3  thin  films  from  first-principles. The team  was  able  to  map  out  the  energy  landscape  for this   complex   material,   both   computationally   and spectroscopically.

This   work   expands   the   team’s  knowledge  of   how materials   operate  at  the  atomic  level,  providing  a rigorous    accounting    for    materials    physics    and chemistry,    such    as    polarization-induced    surface reconstruction.