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

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

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, whil...

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Main Authors: Shin, Hyeondeok (Author), Benali, Anouar (Author), Luo, Ye (Author), Lopez-Bezanilla, Alejandro (Author), Ratcliff, Laura E. (Author), Jokisaari, Andrea M. (Author), Heinonen, Olle (Author), Crabb, Emily June (Contributor)
Other Authors: Massachusetts Institute of Technology. Department of Physics (Contributor)
Format: Article
Language:English
Published: American Physical Society, 2018-07-12T19:29:08Z.
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