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 Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

We report x-ray total scattering and pair distribution function (PDF) studiesof the structural relaxation around interstitial manganese (Mn$_i$) inferromagnetic Mn$_{1+\delta}$Sb ($0.03 \le \delta \le 0.23$) alloys, guided bydensity functional theory (DFT). Refinements to the experimental PDF using acrystallographically constrained structural model indicate an expansion in theequatorial plane of the Mn$_i$Sb$_5$ trigonal bipyramidal site, whichintroduces significant positional disorder in addition to the nominally-randomoccupation of interstitial voids. Observation of a weak diffuse signal near thesymmetry-forbidden (001) reflection position is indicative of correlateddisorder from the clustering of Mn$_i$. Density functional relaxation ofsupercells approximating the $\delta = 0.08$, $0.15,$ and $0.23$ compositionsprovides improved models that accurately describe the short-range structuraldistortions captured in the PDFs. Such structural relaxation increases the DFTcalculated moment on Mn$_i$, which aligns antiparallel to the primary Mnmoments, but leads to insubstantial changes in the average Mn and Sb momentsand moments of Mn and Sb proximal to interstitials, thus providing a moreaccurate description of the observed bulk magnetic properties.

Influence of interstitial Mn on local structure and magnetism in Mn$_{1+\delta}$Sb