Zirconia and hafnia polymorphs: Ground-state structural properties from diffusion Monte Carlo

Shin, Hyeondeok; Benali, Anouar; Luo, Ye; Crabb, Emily; Lopez-Bezanilla, Alejandro; Ratcliff, Laura E.; Jokisaari, Andrea M.; Heinonen, Olle

doi:10.1103/PhysRevMaterials.2.075001

Title: Zirconia and hafnia polymorphs: Ground-state structural properties from diffusion Monte Carlo

Journal Article · 11 July 2018 · Physical Review Materials

DOI: https://doi.org/10.1103/PhysRevMaterials.2.075001 · OSTI ID:1465776

Shin, Hyeondeok ^[1]; Benali, Anouar ^[1]; Luo, Ye ^[1]; Crabb, Emily ^[2]; Lopez-Bezanilla, Alejandro ^[3]; Ratcliff, Laura E. ^[4]; Jokisaari, Andrea M. ^[5]; Heinonen, Olle ^[6]

Argonne National Lab. (ANL), Argonne, IL (United States)
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Argonne National Lab. (ANL), Lemont, IL (United States)
Argonne National Lab. (ANL), Lemont, IL (United States); Imperial College, London (United Kingdom)
Northwestern Univ., Evanston, IL (United States)
Argonne National Lab. (ANL), Lemont, IL (United States); Northwestern Univ., Evanston, IL (United States)

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.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1465776

Journal Information:: Physical Review Materials, Journal Name: Physical Review Materials Journal Issue: 7 Vol. 2; ISSN PRMHAR; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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