Electronic structure and phase stability of oxide semiconductors: performance of dielectric-dependent hybrid functional DFT, benchmarked against GW band structure calculations and experiments
Articolo
Data di Pubblicazione:
2015
Citazione:
Electronic structure and phase stability of oxide semiconductors: performance of dielectric-dependent hybrid functional DFT, benchmarked against GW band structure calculations and experiments / M. Gerosa, C.E. Bottani, L. Caramella, G. Onida, C.D. Valentin, G. Pacchioni. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 91:15(2015), pp. 155201.1-155201.15. [10.1103/PhysRevB.91.155201]
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.
Tipologia IRIS:
01 - Articolo su periodico
Keywords:
space Gaussian pseudopotentials; WO3 thin-films; AB-initio; tungsten trioxide; quasi-particle; hartree-fock; anatase TIO2; density functionals; hydrogen-production; optical-properties
Elenco autori:
M. Gerosa, C.E. Bottani, L. Caramella, G. Onida, C.D. Valentin, G. Pacchioni
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