2026-10-11T13:12:36Z https://www.scidb.cn/oai

10.57760/sciencedb.27915 2025-11-28T16:29:22Z

2025-11-28 Dataset for Second Harmonic Generation (SHG) Calculations in AB-stacked Bilayer h-BN, GaSe, and MoS₂ doi:10.57760/sciencedb.27915 en 1. SHG Computational Workflow:The electronic wavefunctions of the material are calculated using VASP.The localized Wannier functions are obtained and a tight-binding Hamiltonian is constructed using WANNIER90.The SHG susceptibility tensor is calculated using HOPTB.Polarization-resolved SHG plots and heatmaps of interference intensity versus angle parameters and frequency are generated using Python scripts.2. Dataset File Contents:Parent directories are named after their respective materials.These directories contain:relax, scf, band: Raw data from VASP calculations (relaxation, self-consistent field, band structure).wannier: Raw data from WANNIER90 calculations.SHG: Raw data from HOPTB calculations (SHG susceptibility).LPL_pdf: Raw data generated by the Python scripts for linear polarization analysis. SHG; h-BN; MoS₂; GaSe; First-principles calculations Zhang Hongru Ye Meng PUBLIC https://creativecommons.org/licenses/by/4.0/ dataset http://www.doi.org/10.1103/r723-w8kd Science Data Bank