English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

Fluorite   CeO   2  doped with group IV elements is studied within the density functional theory ( DFT ) and  DFT  +   U   framework. Concentration‐dependent formation energies are calculated for   Ce   1− x    Z    x    O   2  (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 and the latter are more suitable for bulk modifications. 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.

Tetravalent Doping of CeO 2 : The Impact of Valence Electron Character on Group IV Dopant Influence