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 investigate band gaps, equilibrium structures, and phase stabilities ofseveral bulk polymorphs of wide-gap oxide semiconductors ZnO, TiO2,ZrO2, andWO3. We are particularly concerned with assessing the performance of hybridfunctionals built with the fraction of Hartree-Fock exact exchange obtainedfrom the computed electronic dielectric constant of the material. We providecomparison with more standard density-functional theory and GW methods. Wefinally analyze the chemical reduction of TiO2 into Ti2O3, involving a changein oxide stoichiometry. We show that the dielectric-dependent hybrid functionalis generally good at reproducing both ground-state (lattice constants, phasestability sequences, and reaction energies) and excited-state (photoemissiongaps) properties within a single, fully ab initio framework.

physical review. b, condensed matter and materials physics

Electronic structure and phase stability of oxide semiconductors:  Performance of dielectric-dependent hybrid functional DFT, benchmarked  against $GW$ band structure calculations and experiments