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

Recent theoretical study has shown that the hexagonal YCo$_5$ is dynamicallyunstable and distorts into a stable orthorhombic structure. In this study, weshow theoretically that the orthorhombic phase is energetically more stablethan the hexagonal phase in the low-temperature region, while the phononentropy stabilizes the hexagonal phase thermodynamically in thehigh-temperature region. The orthorhombic-to-hexagonal phase transitiontemperature is $\sim$165 K, which is determined using the self-consistentphonon calculations. We investigate the magnetocrystalline anisotropy energy(MAE) using the self-consistent and non-self-consistent (force theorem)calculations with the spin-orbit interaction (SOI) along with the Hubbard $U$correction. Then, we find that the orthorhombic phase has similar MAE, orbitalmoment, and its anisotropy to the hexagonal phase when the self-consistentcalculation with the SOI is performed. Since the orthorhombic phase still givesmagnetic properties comparable to the experiments, the orthorhombic distortionis potentially realized in the low-temperature region, which awaitsexperimental exploration.

First-principles prediction of phase transition of YCo$_5$ from self-consistent phonon calculations