Ab initio calculation of the crystal structure of the lanthanide Ln 2O 3 sesquioxides

Abstract

The Ln 2O 3 rare-earth oxides, sesquioxides, in the lanthanide series are a group of compounds of particular importance, which are the most widespread lanthanide compounds generally used as a catalyst for the synthesis of many other 4f-materials. In this study, density functional theory was employed to calculate the equilibrium crystal lattice dimensions for most of the rare-earth sesquioxides. The results were found to be in reasonable agreement with experimental data given in the literature.