Rare earth species can be particularly difficult to model due to the partially-filled f-shell, relativistic effects, and the number of electrons present in such heavy elements. Ab initio and density functional theory were utilized to investigate the structures and energetc properties (i.e. enthalpies of formation) for a series of rare-earth containing systems. Challenges will be discussed.

Thermochemical properties of rare earth species

248th National Meeting (2014)

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