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

Ab initio wave-function-based methods are employed for the study ofquasiparticle energy bands of zinc-blende ZnS, with focus on the Zn 3d"semicore" states. The relative energies of these states with respect to thetop of the S 3p valence bands appear to be poorly described as compared toexperimental values not only within the local density approximation (LDA), butalso when many-body corrections within the GW approximation are applied to theLDA or LDA+U mean-field solutions [T. Miyake, P. Zhang, M. L. Cohen, and S. G.Louie, Phys. Rev. B 74, 245213 (2006)]. In the present study, we show that forthe accurate description of the Zn 3d states a correlation treatment based onwave function methods is needed. Our study rests on a local Hamiltonianapproach which rigorously describes the short-range polarization and chargeredistribution effects around an extra hole or electron placed into the valencerespective conduction bands of semiconductors and insulators. The method alsofacilitates the computation of electron correlation effects beyond relaxationand polarization. The electron correlation treatment is performed on finiteclusters cut off the infinite system. The formalism makes use of localizedWannier functions and embedding potentials derived explicitly from priorperiodic Hartree-Fock calculations. The on-site and nearest-neighbor chargerelaxation lead to corrections of several eV to the Hartree-Fock band energiesand gap. Corrections due to long-range polarization are of the order of 1.0 eV.The dispersion of the Hartree-Fock bands is only little affected by electroncorrelations. We find the Zn 3d "semicore" states to lie about 9.0 eV below thetop of the S 3p valence bands, in very good agreement with values fromvalence-band x-ray photoemission.

Wave-function-based approach to quasiparticle bands: new insight into the electronic structure of c-ZnS