AZU_BN/BCN: DATA
Description
Data for reproducing bader charge analysis, band structure, molecular dynamics, phonon spectra and optical properties of four azugraphene-like structures, two inorganic (BN) and two hybrid (BCN). This work is part of a collaboration with Professors Sérgio Azevedo (UFPB/UFRN) and Leonardo D. Machado (UFRN).
Files
Steps to reproduce
Bader Analysis: The .out files have the atomic coordinates in Bohr, matching the coordinates in the corresponding .dat and the atomic species number for reference. In all cases, the average bader charge is taken for each species, B, C or N. Bands and Phonons: The .dat files can be readily visualized in Xmgrace. The original .bands files, from which the _bands.dat files are derived, contain the high-symmetry points at the end of each file. Data from the .bands files were extracted using SIESTA's Gnuplot utility. Molecular Dynamics: The .MDE files contain all relevant thermodynamic information, organized by column. Optical Properties: The .out files were generated from the .EPSIMG file using SIESTA’s optical utilities.
Institutions
- Universidade Federal da Paraiba
- Universidade Federal do Rio Grande do Norte