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.

Keywords:
LEDs, Materials Chemistry, Thermodynamics, Density functional theory, Materials modelling

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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Code

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.

Creators

Adam J Jackson
University of Bath

Aron Walsh
University of Bath

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

Departments:

Faculty of Science
Chemistry