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 use density-functional theory calculations to explore the magneticproperties of perovskite rare-earth nickelates, $\mathcal{R}$NiO$_3$, byconstructing microscopic magnetic models containing all relevant exchangeinteractions via Wannierization and Green's function techniques. These modelselucidate the mechanism behind the formation of antiferromagnetic order withthe experimentally observed propagation vector, and explain the reason previousDFT plus Hubbard $U$ calculations favored ferromagnetic order. We performcalculations of magnetic moments and exchange-coupling parameters for differentamplitudes of the $R_1^+$ breathing mode distortion, which results in expandedand compressed NiO$_6$ octahedra. We find that the magnetic moment vanishes forthe "short bond" nickels, i.e., the ones in the compressed octahedra. Theinclusion of spin-orbit coupling demonstrates that the magnetic anisotropy isvery small, while the magnetic moment of the short bond nickel atoms tend tozero even for the noncollinear case. Our results provide a clear picture of thetrends of the magnetic order across the nickelate series and give insights intothe coupling between magnetic order and structural distortions.

Interplay between breathing-mode distortions and magnetic order in rare-earth nickelates from $ab$ $initio$ magnetic models