We investigate band gaps, equilibrium structures, and phase stabilities of several bulk polymorphs of wide-gap oxide semiconductors ZnO, TiO2,ZrO2, and WO3. We are particularly concerned with assessing the performance of hybrid functionals built with the fraction of Hartree-Fock exact exchange obtained from the computed electronic dielectric constant of the material. We provide comparison with more standard density-functional theory and GW methods. We finally analyze the chemical reduction of TiO2 into Ti2O3, involving a change in oxide stoichiometry. We show that the dielectric-dependent hybrid functional is generally good at reproducing both ground-state (lattice constants, phase stability sequences, and reaction energies) and excited-state (photoemission gaps) properties within a single, fully ab initio framework.
Gerosa, M., Bottani, C., Caramella, L., Onida, G., Di Valentin, C., & Pacchioni, G. (2015). Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked against GW band structure calculations and experiments. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 91(15).
Citazione: | Gerosa, M., Bottani, C., Caramella, L., Onida, G., Di Valentin, C., & Pacchioni, G. (2015). Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked against GW band structure calculations and experiments. PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS, 91(15). |
Tipo: | Articolo in rivista - Articolo scientifico |
Carattere della pubblicazione: | Scientifica |
Presenza di un coautore afferente ad Istituzioni straniere: | Si |
Titolo: | Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked against GW band structure calculations and experiments |
Autori: | Gerosa, M; Bottani, C; Caramella, L; Onida, G; Di Valentin, C; Pacchioni, G |
Autori: | DI VALENTIN, CRISTIANA (Penultimo) PACCHIONI, GIANFRANCO (Ultimo) |
Data di pubblicazione: | 2015 |
Lingua: | English |
Rivista: | PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS |
Digital Object Identifier (DOI): | http://dx.doi.org/10.1103/PhysRevB.91.155201 |
Appare nelle tipologie: | 01 - Articolo su rivista |
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