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Phase stability of TiO2 polymorphs from diffusion Quantum Monte Carlo

التفاصيل البيبلوغرافية
العنوان: Phase stability of TiO2 polymorphs from diffusion Quantum Monte Carlo
المؤلفون: Ye Luo, Anouar Benali, Luke Shulenburger, Jaron T Krogel, Olle Heinonen, Paul R C Kent
المصدر: New Journal of Physics, Vol 18, Iss 11, p 113049 (2016)
بيانات النشر: IOP Publishing, 2016.
سنة النشر: 2016
المجموعة: LCC:Science
LCC:Physics
مصطلحات موضوعية: titanium dioxide, phase stability, finite temperature, lattice dynamics, density functional theory, electronic structure, Science, Physics, QC1-999
الوصف: Titanium dioxide, TiO _2 , 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 TiO _2 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.
نوع الوثيقة: article
وصف الملف: electronic resource
اللغة: English
تدمد: 1367-2630
Relation: https://doaj.org/toc/1367-2630
DOI: 10.1088/1367-2630/18/11/113049
URL الوصول: https://doaj.org/article/3e96b9ac63d5418f9c3063a992ffdf54
رقم الأكسشن: edsdoj.3e96b9ac63d5418f9c3063a992ffdf54
قاعدة البيانات: Directory of Open Access Journals
الوصف
تدمد:13672630
DOI:10.1088/1367-2630/18/11/113049