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 Tools annual

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 Tools monthly

Global: Zendy Plus monthly

Presents the access of premium content as premium feature

Premium Content

Global: Zendy Plus annual

Global: Zendy Free Plan

Cerium and its technologically relevant compounds are examples of anomalousmixed valency, originating from two competing oxidation states -- itinerantCe$^{3+}$ and localized Ce$^{4+}$. Under applied stress, anomalous transitionsare observed but not well understood. Here we treat mixed valency as an "alloy"involving two valences with competing and numerous site-occupancyconfigurations, and we use density functional theory with Hubbard U ($i.e.$,DFT+U) to evaluate the effective valence and predict properties, includingcontrolling valence by pseudo-ternary alloying. For Ce and its compounds, suchas (Ce-La)$_2$(Fe-Co)$_{14}$B permanent magnets, we find a stable mixed-valent$\alpha$-state near the spectroscopic value of $\nu_s=3.53$. Ce valency incompounds depends on its steric volume and local chemistry; for La doping,Ce-valency shifts towards $\gamma$-like Ce$^{3+}$, as expected from stericvolume; for Co doping, valency depends on local Ce-site chemistry and stericvolume. Our approach captures the key origins of anomalous valency andsite-preference chemistry in complex compounds.

Mixed valency and site-preference chemistry for Cerium and its compounds: A predictive DFT study