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

Inspired by the synthesis of the high-pressure Fm-3m LaH10 superconductingsuperhydride, systematic density functional theory (DFT) calculations areperformed to study ternaries that could be derived from it by replacing two ofthe hydrogen atoms with boron or carbon and varying the identity of theelectropositive element. Though many of the resulting alkali-metal andalkaline-earth MC2H8 phases are predicted to be dynamically stable at mildpressures, their superconducting critical temperatures (Tcs) are low becausetheir metallicity results from the filling of an electride-like band.Substitution with a trivalent element leads to phases with substantial metald-character at the Fermi level whose Tcs are typically above 40 K. Among theMB2H8 phases examined, KB2H8, RbB2H8 and CsB2H8 are predicted to be dynamicallystable at very mild pressures, and their stability is rationalized by aDFT-Chemical Pressure analysis that elucidates the role of the M atom size.Quantum anharmonic effects strongly affect the properties of KB2H8, the highestpredicted Tc compound, near 10 GPa, but molecular dynamics simulations revealit would decompose below its Tc at this pressure. Nonetheless, at ca. 50 GPaKB2H8 is predicted to be thermally stable with a superconducting figure ofmerit surpassing that of the recently synthesized LaBeH8.

Superconductivity in CH4 and BH4- Containing Compounds Derived from the High-Pressure Superhydrides