Zirconia and hafnia polymorphs: Ground-state structural properties from diffusion Monte Carlo
Name
PhysRevMaterials.2.075001.pdf
Size
1.94 MB
Format
Adobe PDF
Checksum (MD5)
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Author(s)
Shin, Hyeondeok
Benali, Anouar
Luo, Ye
Lopez-Bezanilla, Alejandro
Ratcliff, Laura E.
Jokisaari, Andrea M.
Heinonen, Olle
Crabb, Emily June
Date Issued
July 2018
Journal
Physical Review Materials
Publisher
American Physical Society
Citation
Shin, Hyeondeok et al. "Zirconia and hafnia polymorphs: Ground-state structural properties from diffusion Monte Carlo." Physical Review Materials 2, 7 (July 2018): 075001 © 2018 American Physical Society
Version
Final published version
Abstract
Zirconia (zirconium dioxide) and hafnia (hafnium dioxide) are binary oxides used in a range of applications. Because zirconium and hafnium are chemically equivalent, they have three similar polymorphs, and it is important to understand the properties and energetics of these polymorphs. However, while density functional theory calculations can get the correct energetic ordering, the energy differences between polymorphs depend very much on the specific density functional theory approach, as do other quantities such as lattice constants and bulk modulus. We have used highly accurate quantum Monte Carlo simulations to model the three zirconia and hafnia polymorphs. We compare our results for structural parameters, bulk modulus, and cohesive energy with results obtained from density functional theory calculations. We also discuss comparisons of our results with existing experimental data, in particular for structural parameters where extrapolation to zero temperature can be attempted. We hope our results of structural parameters as well as for cohesive energy and bulk modulus can serve as benchmarks for density-functional theory based calculations and as a guidance for future experiments.
MIT Department
Massachusetts Institute of Technology. Department of Physics
Terms of Use
Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.
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DOI of Published Version
https://doi.org/10.1103/PhysRevMaterials.2.075001
