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Research data supporting "Controlling Ag diffusion in ZnO by donor doping: a first principles study"

Repository URI

https://www.repository.cam.ac.uk/handle/1810/265267

Repository DOI

https://doi.org/10.17863/CAM.11020
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Files

NEB_Structures.zip (43.32 KB)
 Formation_Structures.zip (47.04 KB)
 Reservoir_Structures.zip (8.49 KB)
 README (403 B)

Type

Dataset

Change log

Authors

Wang, Tianwei  ORCID logo  https://orcid.org/0000-0001-6223-3975
Bristowe, Paul  ORCID logo  https://orcid.org/0000-0002-3153-1387

Description

The data and lattice structures used to calculate the formation energies and diffusion barriers are available in this dataset. The transition state structures used for charge density analysis are also provided.

Version

Software / Usage instructions

These data files can be opened or edited by any text editor. The lattice structure files can also be visualised using VESTA or CrystalMaker. These files can be used as input files for computational package VASP.

Keywords

Ionic diffusion, Thin film coatings, Doped ZnO, First principles calculation

Publisher

Rights and licensing

Attribution 4.0 International (CC BY 4.0)
Except where otherwised noted, this item's license is described as Attribution 4.0 International (CC BY 4.0)
Sponsorship
Engineering and Physical Sciences Research Council (EP/K014560/1)
Engineering and Physical Sciences Research Council (EP/P022596/1)

Relationships

Supplements:
https://www.repository.cam.ac.uk/handle/1810/265700
https://doi.org/10.1016/j.actamat.2017.07.024

Collections

Research Data - Materials Science and Metallurgy
Symplectic mapped items for data match