Structural Properties of Lanthanide and Actinide Compounds within the Plane Wave Pseudopotential Approach

Abstract

We show that plane wave ultrasoft pseudopotential methods readily extend to the calculation of the structural properties of lanthanide and actinide containing compounds. This is demonstrated through a series of calculations performed on UO, ${\mathrm{UO}}_{2}$, ${\mathrm{UO}}_{3}$, ${\mathrm{U}}_{3}{\mathrm{O}}_{8}$, ${\mathrm{UC}}_{2}$, $\ensuremath{\alpha}\ensuremath{-}{\mathrm{CeC}}_{2}$, ${\mathrm{CeB}}_{6}$, CeSe, ${\mathrm{CeO}}_{2}$, ${\mathrm{NdB}}_{6}$, TmOI, LaBi, ${\mathrm{LaTiO}}_{3}$, YbO, and elemental Lu.