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 correct treatment of d electrons is of prime importance in order topredict the electronic properties of the prototype chalcopyrite semiconductors.The effect of d states is linked with the anion displacement parameter u, whichin turn influences the bandgap of these systems. Semilocal exchange-correlationfunctionals which yield good structural properties of semiconductors andinsulators often fail to predict reasonable u because of the underestimation ofthe bandgaps arising from the strong interplay between d electrons. In thepresent study, we show that the meta-generalized gradient approximation(meta-GGA) obtained from the cuspless hydrogen density (MGGAC) [Phys. Rev. B100, 155140 (2019)] performs in an improved manner in apprehending the keyfeatures of the electronic properties of chalcopyrites, and its bandgaps arecomparative to that obtained using state-of-art hybrid methods. Moreover, thepresent assessment also shows the importance of the Pauli kinetic energyenhancement factor, $\alpha=(\tau-\tau^W)/\tau^{unif}$ in describing the delectrons in chalcopyrites. The present study strongly suggests that the MGGACfunctional within semilocal approximations can be a better and preferred choiceto study the chalcopyrites and other solid-state systems due to its superiorperformance and significantly low computational cost.

journal of physics. condensed matter

Improved electronic structure prediction of chalcopyrite semiconductors  from a semilocal density functional based on Pauli kinetic energy enhancement  factor