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

The magnetic properties and structural stability of Nd$_{2}$Fe$_{14}X$ ($X$ =B, C, N, O, F) are theoretically studied by first-principles calculationsfocusing on the role of $X$. We find that B reduces the magnetic moment (performula unit) and magnetization (per volume) in Nd$_{2}$Fe$_{14}$B. Thecrystal-field parameter $A_2^0 \langle r^2 \rangle$ of Nd is not enhancedeither, suggesting that B has minor roles in the uniaxial magnetocrystallineanisotropy of Nd. These findings are in contrast to the long-held belief that Bworks positively for the magnetic properties of Nd$_{2}$Fe$_{14}$B. As $X$changes from B to C, N, O and F, both the magnetic properties and stabilityvary significantly. The formation energies of Nd$_{2}$Fe$_{14}X$ and$\alpha$-Fe relative to that of Nd$_{2}$Fe$_{17}X$ are negative for $X$ = B andC, whereas they are positive when $X$ = N, O and F. This indicates that B playsan important role in stabilizing the Nd$_{2}$Fe$_{14}$B phase.

Role of typical elements in Nd$_{2}$Fe$_{14}$$X$ ($X$ = B, C, N, O, F)