DOI: 10.18126/m2sd1w
title: Dataset for Non-equilibrium BN-ZnO: Optical properties and excitonic effects from first principles

description: This is the description file for the published data in the work [doi will be inserted once it’s published]. The calculations are performed in Vienna Ab initio Simulation Package (VASP) thus the inputs and outputs files are in VASP format. Some part of the calculations use our own code that is not published. The data for publication is structured as follows: 

1. Data for structural relaxation: 

This folder contains the relevant inputs (VASP INCAR, KPOINTS, POSCAR) and outputs (OUTCAR, OSZICAR, etc.) for the structural relaxation of both BN ZnO and WZ ZnO. These includes the INCAR, POSCAR, POTCAR, KPOINTS files used to run calculations for different volumes and OUTCARs and standard output for different volumes. The file names in BN relaxation are chosen such that the second number represents the k-points sampling and the third represents the plane wave cutoff. The file name of the subfolders within each k-point/plane wave cutoff combination denotes the a-lattice constant for that step. The WZ relaxation uses the converged value for these two parameters and has no additional test.

2. Data for band structure calculations

This folder contains the relevant inputs (VASP INCAR, KPOINTS, POSCAR) and outputs (OUTCAR, OSZICAR, band structure, etc.) for the electronic structure calculations for WZ ZnO, BN ZnO in theoretical lattice constant and BN ZnO in experimental lattice constant. The GW result includes 1)G0W0, scGW+GGA, scGW+HSE for WZ ZnO 2)G0W0, scGW+GGA, scGW+HSE for theoretical BN lattice and 3)G0W0+HSE, G0W0+GGA and scGW+HSE for experimental BN lattice. In some cases, G0W0 results are not listed explicitly but the first step in the scGW. 

3. Dielectric constant

This folder contains the relevant inputs (VASP KPOINTS, POSCAR, bash script for INCARs) and output spectra files for the dielectric constants calculations, that is required for optical calculations. In each folder, necessary inputs and bash script to generate INCAR files for the optical spectra using different number of bands are provided, as well as the resulting spectra of the calculations. 

4. Optical 

This folder contains the necessary inputs (VASP KPOINTS, POSCARs, INCARs) for the GGA optical calculations and BSE calculations and the output spectra of the GGA optical calculations and BSE calculations for BN and WZ ZnO. This folder also contains the transmission plot we generated using Maxwell’s modeling. We use our own code for BSE calculations and Maxwell’s modeling thus whoever want to reproduce the BSE calculations may need to contact the authors. This folder also contains the partial charge density files to generate the wave function plots in our paper.

5. Exciton binding energy

This folder contains the necessary inputs (KPOINTS, INCARs, POSCARs) for calculating the exciton binding energy for different k-points sampling and BSE energy cutoff and the corresponding BSE output and exciton eigenvalues files for BN and WZ ZnO. The test of convergence of BSE energy cutoff is only done for BN ZnO. Again, to reproduce the BSE calculations, one may need to contact the authors.