Dataset for "Oxidation of GaN : An ab initio thermodynamic approach"

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". University of Bath. https://doi.org/10.15125/BATH-00102.

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Code

gan-ait-support-data.zip
application/zip (533kB)
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).

Creators

Adam J Jackson
University of Bath

Aron Walsh
University of Bath

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.

Funders

Engineering and Physical Sciences Research Council (EPSRC)
https://doi.org/10.13039/501100000266

Enhanced light conversion: surface oxidation of GaN from ab initio thermodynamic modelling
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

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