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

The electronic and magnetic structures of $ {\rm ScFe_2} $ and of itsdihydride $ {\rm ScFe_2H_2} $ are self-consistently calculated within thedensity functional theory (DFT) using the all electron augmented spherical wave(ASW) method with the local spin density approximation (LSDA) for treatingeffects of exchange and correlation. The results of the enhancement of themagnetization upon hydrogen insertion are assessed within an analysis of thechemical bonding properties from which we suggest that both hydrogen bond withiron and cell expansion effects play a role in the change of the magnitude ofmagnetization. In agreement with average experimental findings for both theintermetallic system and its dihydride, the calculated Fermi contact terms$H_{FC}$ of the $^{57}$Fe M\"ossbauer spectroscopy for hyperfine field, at thetwo iron sites, exhibit an original inversion for the order of magnitudes uponhydriding.

Ab initio approach of the hydrogen insertion effects on the magnetic properties of $ {\bf ScFe_2} $