The DFT band structure calculation and the nonparabolic dispersion in CsPbI3
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https://data.mendeley.com/datasets/rw77xsjkk4
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资源简介：
The dataset for the DFT calculation of the band structure of the (orthorhombic) $\gamma$-CsPbI$_3$ perovskite. The generalized gradient approximation (GGA) of density functional theory (DFT) with the Perdew-Burke-Ernzerhoff (PBE) functional is chosen. The Tkatchenko-Scheffler (TS) approach is used to take the dispersion corrections into account. The calculations are performed in the CASTEP software.
创建时间：
2026-03-12
