First-principles LDA + U and GGA + U study of cerium oxides: Dependence on the effective U parameter

The electronic structure and properties of cerium oxides ($\mathrm{Ce}{\mathrm{O}}_{2}$ and ${\mathrm{Ce}}_{2}{\mathrm{O}}_{3}$) have been studied in the framework of the $\mathrm{LDA}+\mathrm{U}$ and $\mathrm{GGA}(\mathrm{PW}91)+\mathrm{U}$ implementations of density functional theory. The dependence of selected observables of these materials on the effective U parameter has been investigated in detail. The examined properties include lattice constants, bulk moduli, density of states, and formation energies of $\mathrm{Ce}{\mathrm{O}}_{2}$ and ${\mathrm{Ce}}_{2}{\mathrm{O}}_{3}$. For $\mathrm{Ce}{\mathrm{O}}_{2}$, the $\mathrm{LDA}+\mathrm{U}$ results are in better agreement with experiment than the…

• AV
  Alexander von Humboldt-Stiftung
• GD
  Generalitat de Catalunya

  Awards: 2005 PEIR 0051/69, 2005SGR-00697
• UD
  Universitat de Barcelona

  Award: CTQ2005-08459-CO2-01
• BS
  Barcelona Supercomputing Center