Machine-learned impurity level prediction for semiconductors: the example of Cd-based chalcogenides
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下载链接：
https://www.materialsdatafacility.org/detail/cdx_impurity_levels_dft_v1.1
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资源简介：
This dataset contains density functional theory (DFT) computed formation energies and charge transition levels of substitutional and interstitial atomic impurities in Cd-chalcogenide semiconductors, published in this paper: https://www.nature.com/articles/s41524-020-0296-7.
PBE_data.csv contains impurity data computed at the PBE level of theory.
HSE_data.csv contains impurity data computed at the HSE06 level of theory.
提供机构：
Materials Data Facility
创建时间：
2020-06-04
