jv_optoelectronic.json

We perform high-throughput density functional theory (DFT) calculation of optoelectronic properties (electronic bandgap and frequency dependent dielectric function) using OptB88vDW (OPT) and Tran-Blaha modified Becke Johnson potential (MBJ) potential. This data is distributed publicly through JARVIS-DFT database. We used this data to evaluate the differences between these two formalisms and quantify their accuracy comparing to experimental data whenever applicable. The data is available at our website: http://www.ctcms.nist.gov/~knc6/JVASP.html . <br>本研究采用OptB88vDW（OPT）泛函与Tran-Blaha改进Becke-Johnson势（MBJ势），针对电子带隙、频率依赖介电函数等光电性质开展高通量密度泛函理论（DFT）计算。本数据集通过JARVIS-DFT数据库公开分发。本研究利用该数据集评估了上述两种泛函形式的差异，并在适用条件下通过与实验数据对比，量化了两种方法的计算精度。该数据集可通过本团队官方网站获取：http://www.ctcms.nist.gov/~knc6/JVASP.html