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) [10.1103/PhysRevB.91.155201].

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

DI VALENTIN, CRISTIANA
Penultimo
;
PACCHIONI, GIANFRANCO
Ultimo
2015

Abstract

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.
Articolo in rivista - Articolo scientifico
Condensed Matter Physics; Electronic, Optical and Magnetic Materials
English
2015
91
15
155201
reserved
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) [10.1103/PhysRevB.91.155201].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/110766
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