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 structural parameters and electronic structure of rare-earth pnictidesare calculated using density functional theory (DFT) with the Heyd, Scuseria,and Ernzerhof (HSE06) screened hybrid functional. We focus on RE-V compounds,with RE=La, Gd, Er, and Lu, and V=As, Sb, and Bi, and analyze the effects ofspin-orbit coupling and treating the RE 4$f$ electrons as valence electrons inthe projector augmented wave approach. The results of HSE06 calculations arecompared with DFT within the generalized gradient approximation (DFT-GGA) andother previous calculations. We find that all these RE-V compounds aresemimetals with electron pockets at the $X$ point and hole pockets at $\Gamma$.Whereas in DFT-GGA the carrier density is significantly overestimated, thecomputed carrier densities using HSE06 is in good agreement with the availableexperimental data.

Hybrid functional calculations of electronic structure and carrier densities in rare-earth monopnictides