Browsing B6 – LU institūti un aģentūras / Institutes and agencies of the UL by Subject "CeO2"

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    • Dopant solubility in ceria: alloy thermodynamics combined with the DFT+U calculations 

      Fuks, David; Gryaznov, Denis; Kotomin, Eugene; Chesnokov, Andrew; Maier, Joachim (Elsevier B.V., 2018)
      Tb-doped CeO2 (ceria) is a promising mixed conductor for oxygen permeation membranes and reversible oxygen sorbents. To predict solubility of Tb ions in ceria for a wide range of concentrations, density functional theory ...

    • Use of site symmetry in supercell models of defective crystals: Polarons in CeO2 

      Évarestov, Robert A.; Gryaznov, D.; Arrigoni, Marco; Kotomin, Eugene A.; Chesnokov, Andrei; Maier, Joachim (Royal Society of Chemistry, 2017)
      In supercell calculations of defective crystals, it is common to place a point defect or vacancy in the atomic position with the highest possible point symmetry. Then, the initial atomic structure is often arbitrary distorted ...