Dataset

Hydrogen-induced_insulating_state_SmNiO3


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Name :
Hydrogen-induced_insulating_state_SmNiO3
Extended ID :
Hydrogen-induced_insulating_state_SmNiO3__Yamauchi-Hamada__DS_r1sl5dye35kg_0
ColabFit ID :
DS_r1sl5dye35kg_0
Files :
colabfitspec.json
Description :
A dataset of DFT-calculated energies created to investigate the effect of hydrogen doping on the crystal structure and the electronic state in SmNiO3.Configuration sets include sets for apically and side-bonded hydrogen atoms for 1-9 hydrogen atoms.
Authors :
Kunihiko Yamauchi, Ikutaro Hamada
DOI :
10.60732/b834b71f https://commons.datacite.org/doi.org/10.60732/b834b71f https://doi.datacite.org/dois/10.60732%2Fb834b71f https://doi.org/10.60732/b834b71f Cite as: Yamauchi, K., and Hamada, I. "Hydrogen-induced insulating state SmNiO3." ColabFit, 2024. https://doi.org/10.60732/b834b71f.
For other citation formats, see the DataCite Fabrica page for this dataset.
Num. Configurations :
3,318
Num. Atoms :
156,419
Downloads :
19
Calculated Property Types :
cauchy_stress energy
Elements :
H (15.15%) Ni (16.97%) O (50.91%) Sm (16.97%)
Methods :
DFT-PBE+U
Software :
VASP
Publication Link :
https://doi.org/10.1103/PhysRevB.108.045108
Data Source Link :
https://doi.org/10.24435/materialscloud:4w-qm
Other Links :
https://doi.org/10.48550/arXiv.2210.07656
Configuration Sets by Name :
Configuration Sets by ID :
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