Browsing Zinātniskie raksti (CFI) / Scientific articles by Subject "CeO2"
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Dopant solubility in ceria: alloy thermodynamics combined with the DFT+U calculations
(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
(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 ...