Phase stability of TiO 2 polymorphs from diffusion Quantum Monte Carlo

Luo, Ye; Benali, Anouar; Shulenburger, Luke; Krogel, Jaron T.; Heinonen, Olle; Kent, Paul R. C.

doi:10.1088/1367-2630/18/11/113049

Title: Phase stability of TiO ₂ polymorphs from diffusion Quantum Monte Carlo

Journal Article · Tue Nov 01 00:00:00 EDT 2016 · New Journal of Physics

DOI:https://doi.org/10.1088/1367-2630/18/11/113049· OSTI ID:1333426

Luo, Ye; Benali, Anouar; Shulenburger, Luke; Krogel, Jaron T.; Heinonen, Olle;

Titanium dioxide, TiO₂, has multiple applications in catalysis, energy conversion and memristive devices because of its electronic structure. Most of these applications utilize the naturally existing phases: rutile, anatase and brookite. Despite the simple form of TiO₂ and its wide uses, there is long-standing disagreement between theory and experiment on the energetic ordering of these phases that has never been resolved. We present the first analysis of phase stability at zero temperature using the highly accurate many-body fixed node diffusion Quantum Monte Carlo (QMC) method. We also include the effects of temperature by calculating the Helmholtz free energy including both internal energy and vibrational contributions from density functional perturbation theory based quasi harmonic phonon calculations. Our QMC calculations find that anatase is the most stable phase at zero temperature, consistent with many previous mean-field calculations. However, at elevated temperatures, rutile becomes the most stable phase. For all finite temperatures, brookite is always the least stable phase.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; AC02-06CH11357

OSTI ID:: 1333426

Alternate ID(s):: OSTI ID: 1333427; OSTI ID: 1334466; OSTI ID: 1364442

Journal Information:: New Journal of Physics, Journal Name: New Journal of Physics Vol. 18 Journal Issue: 11; ISSN 1367-2630

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United Kingdom

Language:: English

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Cited by: 45 works

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36 MATERIALS SCIENCE
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Title: Phase stability of TiO 2 polymorphs from diffusion Quantum Monte Carlo

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