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 Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

Recently, Shih et al. [Phys. Rev. Lett. 105, 146401 (2010)] published atheoretical band gap for wurtzite ZnO, calculated with the non-selfconsistentGW approximation, that agreed surprisingly well with experiment while deviatingstrongly from previous studies. They showed that a very large number of emptybands is necessary to converge the gap. We reexamine the GW calculation withthe full-potential linearized augmented-plane-wave method and find that evenwith 3000 bands the band gap is not completely converged. A hyperbolical fit isused to extrapolate to infinite bands. Furthermore, we eliminate thelinearization error for high-lying states with local orbitals. In fact, ourcalculated band gap is considerably larger than in previous studies, butsomewhat smaller than that of Shih et al..

Band convergence and linearization error correction of all-electron GW calculations: The extreme case of zinc oxide