Dataset

oxygen-vacancy_defects_in_Cu2O(111)

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Name :

oxygen-vacancy_defects_in_Cu2O(111)

Extended ID :

oxygen-vacancy_defects_in_Cu2O(111)__Dongfang-Iannuzzi-Al-Hamdani__DS_ots0ul69q842_0

ColabFit ID :

DS_ots0ul69q842_0

Files :

colabfitspec.json

Description :

This dataset investigates the effect of defects, such as copper and oxygen vacancies, in cuprous oxide films. Structures include oxygen vacancies formed in proximity of a reconstructed Cu2O(111) surface, where the outermost unsaturated copper atoms are removed, thus forming non-stoichiometric surface layers with copper vacancies. Surface and bulk properties are addressed by modelling a thick and symmetric slab consisting of 8 atomic layers and 736 atoms. Configuration sets include bulk, slab, vacancy and oxygen gas. Version v1

Authors :

Nanchen Dongfang, Marcella Iannuzzi, Yasmine Al-Hamdani

DOI :

10.60732/7fd4eb34 https://commons.datacite.org/doi.org/10.60732/7fd4eb34 https://doi.datacite.org/dois/10.60732%2F7fd4eb34 https://doi.org/10.60732/7fd4eb34 Cite as: Dongfang, N., Iannuzzi, M., and Al-Hamdani, Y. "oxygen-vacancy defects in Cu2O(111)." ColabFit, 2024. https://doi.org/10.60732/7fd4eb34.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

855

Num. Atoms :

604,801

Downloads :

Calculated Property Types :

cauchy_stress energy

Elements :

Cu (65.31%) O (34.69%)

Methods :

DFT-PBE+U+D3

Software :

CP2K

Publication Link :

http://doi.org/10.1088/2516-1075/ace0aa

Data Source Link :

https://doi.org/10.24435/materialscloud:3z-bk

Configuration Sets by Name :

Configuration Sets by ID :

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