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

Jackson, A., Walsh, A., 2015. Dataset for "Oxidation of GaN : An ab initio thermodynamic approach". University of Bath.

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.

Dataset abstract

Supporting data and MATLAB code for thermodynamic models of oxygen defect formation in GaN.

Title: Dataset for "Oxidation of GaN : An ab initio thermodynamic approach"
Keywords: LEDs, Materials Chemistry, Thermodynamics, Density functional theory, Materials modelling
Departments: Faculty of Science > Chemistry

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