102 36 900 3 1799 document 900 gan-ait-support-data.zip application/zip b89f10ada29045c1f0751c8c3771d862 MD5 533713 2015-06-10 17:30:45 https://researchdata.bath.ac.uk/102/1/gan-ait-support-data.zip 102 1 1 application/zip other 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). en public cc_by

gan-ait-support-data.zip

code archive 1629 disk0/00/00/01/02 2015-06-11 11:26:28 2024-07-15 10:57:47 2015-06-11 11:26:28 data_collection show Jackson Adam J a.j.jackson@bath.ac.uk 0000-0001-5272-6530 University of Bath FALSE Walsh Aron a.walsh@bath.ac.uk 0000-0001-5460-7033 University of Bath TRUE dept_chem LEDs, Materials Chemistry, Thermodynamics, Density functional theory, Materials modelling Supporting data and MATLAB code for thermodynamic models of oxygen defect formation in GaN. 2015 University of Bath public 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. RightsHolder University of Bath Engineering and Physical Sciences Research Council https://doi.org/10.13039/501100000266 EP/G03768X/1 Doctoral Training Centre in Sustainable Chemical Technologies 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. https://researchportal.bath.ac.uk/en/publications/d704af9d-a20f-4123-9120-bf3115f58e55 en 1 10.15125/BATH-00102 https://doi.org/10.1103/PhysRevB.88.165201 pub open All data are available under a Creative Commons Attribution 4.0 licence.