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

Matteo Gerosa, Carlo Enrico Bottani, Lucia Caramella, Giovanni Onida, Cristiana Di Valentin, and Gianfranco Pacchioni
Phys. Rev. B 91, 155201 – Published 2 April 2015
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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.

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  • Received 28 January 2015
  • Revised 17 March 2015

DOI:https://doi.org/10.1103/PhysRevB.91.155201

©2015 American Physical Society

Authors & Affiliations

Matteo Gerosa

  • Department of Energy, Politecnico di Milano, via Ponzio 34/3, 20133 Milano, Italy

Carlo Enrico Bottani*

  • Department of Energy, Politecnico di Milano, via Ponzio 34/3, 20133 Milano, Italy and Center for Nano Science and Technology at Polimi, Istituto Italiano di Tecnologia, via Pascoli 70/3, 20133 Milano, Italy

Lucia Caramella and Giovanni Onida

  • Dipartimento di Fisica, Università degli Studi di Milano, Milano, Italy and European Theoretical Spectroscopy Facility (ETSF)

Cristiana Di Valentin and Gianfranco Pacchioni

  • Dipartimento di Scienza dei Materiali, Università di Milano-Bicocca, via R. Cozzi 55, 20125 Milano

  • *carlo.bottani@polimi.it

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Vol. 91, Iss. 15 — 15 April 2015

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