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# Understanding Thermal Quenching of Photoluminescence in Oxynitride Phosphors from First Principles #
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# S. Poncé, Y. Jia, M. Giantomassi, M. Mikami, and X. Gonze, J. Phys. Chem. C 120, 4040 (2016).

The Data folder contains the following data:
1) Report.pdf - This is a report from June 2013 detailing the theory of pseudopotential creation, the creation of Eu NC pseudopotential using the APE code and also discussing PAW Eu pseudopotential. The report also presents results on the BSON materials.
The report also details all the case tested (1-4 and A-J). We follow the same naming for the data released here.

2) Images - Compilation of comparison plots relevant to this study. The name of the files should hopefully be self-explanatory.

3) Pseudo - Contains the PSP used.

4) bandstructure - Abinit input files to create the Bandstructure of all the cases

5) relax - Abinit input files to create the relaxation of all the cases

6) symmetrized - For all the case, this contains both relaxation and bandstructure with the best methods.

7) bond_length - Scripts and data to compute the bond-lengths to do Table I of the paper.

8) GW - GW data for various cases

9) Scripts - Scripts used to plot electronic bandstructures.