Defect tolerance of lead-halide perovskite (100) surface relative to bulk: band bending, surface states, and characteristics of vacancies (dataset)
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This repository contains an input data set as well as the output data that were used in a study of surface and bulk defects in cubic CsPbI<sub>3</sub>. using a Vienna ab initio simulation package (VASP) and PyDEF 2 package for processing of defect calculations. More details about organization of the dataset can be found within REDME.txt file
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Zenodo创建时间：
2023-09-08
