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 diffusion quantum Monte Carlo (DMC) and many-body $GW$ calculationsof the electronic band gaps of monolayer and bulk hexagonal boron nitride(hBN). We find the monolayer band gap to be indirect. $GW$ predicts muchsmaller quasiparticle gaps at both the single-shot $G_0W_0$ and the partiallyself-consistent $GW_0$ levels. In contrast, solving the Bethe-Salpeter equationon top of the $GW_0$ calculation yields an exciton binding energy for thedirect exciton at the $K$ point in close agreement with the DMC value.Vibrational renormalization of the electronic band gap is found to besignificant in both the monolayer and the bulk. Taking vibrational effects intoaccount, DMC overestimates the band gap of bulk hBN, while $GW$ theoryunderestimates it.

Diffusion quantum Monte Carlo and GW study of the electronic properties of monolayer and bulk hexagonal boron nitride