Dataset for Second Harmonic Generation (SHG) Calculations in AB-stacked Bilayer h-BN, GaSe, and MoS₂
收藏科学数据银行2025-09-08 更新2026-04-23 收录
下载链接：
https://www.scidb.cn/detail?dataSetId=68f498ddfd7848939591f43a3ffd04c1
下载链接
链接失效反馈官方服务：
资源简介：
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.
提供机构：
中国工程物理研究院研究生院
创建时间：
2025-09-08
