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

While being of persistent interest for the integration of lattice-matchedlaser devices with silicon circuits, the electronic structure of dilute nitrideIII/V-semiconductors has presented a challenge to ab initio computationalapproaches. The root of this lies in the strong distortion N atoms exert onmost host materials. Here, we resolve these issues by combining densityfunctional theory calculations based on the meta-GGA functional presented byTran and Blaha (TB09) with a supercell approach for the dilute nitride Ga(NAs).Exploring the requirements posed to supercells, we show that the distortionfield of a single N atom must be allowed to decrease so far, that it does notoverlap with its periodic images. This also prevents spurious electronicinteractions between translational symmetric atoms, allowing to compute bandgaps in very good agreement with experimentally derived reference values. Theseresults open up the field of dilute nitride compound semiconductors topredictive ab initio calculations.

Ab initio calculations of the concentration dependent band gap reduction in dilute nitrides