Dataset

oxygen-vacancy_defects_in_Cu2O(111)


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Species content of dataset


Name :
oxygen-vacancy_defects_in_Cu2O(111)
Authors :
Nanchen Dongfang, Marcella Iannuzzi, Yasmine Al-Hamdani
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
DOI :
https://doi.org/10.60732/7fd4eb34 https://commons.datacite.org/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.
ColabFit ID :
DS_ots0ul69q842_0
Extended ID :
oxygen-vacancy_defects_in_Cu2O(111)__Dongfang-Iannuzzi-Al-Hamdani__DS_ots0ul69q842_0
Date Added :
2024-01-19
License :
CC-BY-4.0
Downloads :
33
Num. Configurations :
855
Num. Atoms :
604,801
Calculated Property Types :
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
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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