Dataset for "Oxidation of GaN : An ab initio thermodynamic approach"
The paper "Jackson, A. J. & Walsh, A. Oxidation of GaN: An ab initio thermodynamic approach. Phys. Rev. B 88, 165201 (2013)" is a theoretical study of reactions between air and GaN, a material used in visible light-emitting diodes (LEDs). The main calculations were relatively expensive, using large computing clusters, but the analysis of this data was carried out on a desktop workstation with MATLAB. The key data files and MATLAB code are provided here so that the interested reader may reproduce the plots in the paper, either for purposes of auditing the results or as a basis for their own analysis codes for different data sets. The thermodynamic data files may also be useful for those studying the thermodynamics of the system, although the reference energies are specific to the methods used.
Supporting data and MATLAB code for thermodynamic models of oxygen defect formation in GaN.
Cite this dataset as:
Jackson, A.,
Walsh, A.,
2015.
Dataset for "Oxidation of GaN : An ab initio thermodynamic approach".
Bath: University of Bath Research Data Archive.
Available from: https://doi.org/10.15125/BATH-00102.
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gan-ait-support-data.zip
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Creative Commons: Attribution 4.0
Supporting data files and MATLAB code for Jackson, A. J. & Walsh, A. Oxidation of GaN: An ab initio thermodynamic approach. Phys. Rev. B 88, 165201 (2013).
All data are available under a Creative Commons Attribution 4.0 licence.
Contributors
University of Bath
Rights Holder
Documentation
Data collection method:
Ab initio calculations detailed in open-access publication: Jackson, A. J. & Walsh, A. Oxidation of GaN: An ab initio thermodynamic approach. Phys. Rev. B 88, 165201 (2013). MATLAB code written by AJJ Thermochemical data from literature is cited where it appears in the code, and in the paper.
Methodology link:
Jackson, A., and Walsh, A., 2013. Oxidation of GaN: An ab initio thermodynamic approach. Physical Review B, 88(16). Available from: https://researchportal.bath.ac.uk/en/publications/oxidation-of-gan-an-ab-initio-thermodynamic-approach.
Funders
Engineering and Physical Sciences Research Council
https://doi.org/10.13039/501100000266
Doctoral Training Centre in Sustainable Chemical Technologies
EP/G03768X/1
Publication details
Publication date: 2015
by: University of Bath
Version: 1
DOI: https://doi.org/10.15125/BATH-00102
URL for this record: https://researchdata.bath.ac.uk/id/eprint/102
Related papers and books
Jackson, A. J., and Walsh, A., 2013. Oxidation of GaN: Anab initiothermodynamic approach. Physical Review B, 88(16). Available from: https://doi.org/10.1103/physrevb.88.165201.
Contact information
Please contact the Research Data Service in the first instance for all matters concerning this item.
Contact person: Aron Walsh
Faculty of Science
Chemistry
