Tetravalent doping of CeO2: The impact of valence electron character on group IV dopant influence
Abstract
Fluorite CeO2 doped with group IV elements is studied within the DFT and DFT+U framework. Concentration dependent formation energies are calculated for Ce1-xZxO2 (Z= C, Si, Ge, Sn, Pb, Ti, Zr, Hf) with 0≤ x ≤ 0.25 and a roughly decreasing trend with ionic radius is observed. The influence of the valence and near valence electronic configuration is discussed, indicating the importance of filled d and f shells near the Fermi level for all properties investigated. A clearly different behavior of group IVa and IVb dopants is observed: the former are more suitable for surface modifications, the latter are more suitable for bulk modifications.\\ ∈dent For the entire set of group IV dopants, there exists an inverse relation between the change, due to doping, of the bulk modulus and the thermal expansion coefficients. Hirshfeld-I atomic charges show that charge transfer effects due to doping are limited to the nearest neighbor oxygen atoms.
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