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DFT Prediction of Band Gap in Organic-Inorganic Metal Halide Perovskites by Rakhshan Javaid is a document available to read on EtoBox.
This study benchmarks 24 exchange-correlation functionals for predicting band gaps in two metal halide perovskites using DFT calculations. Numerical atomic orbitals with all electron relativistic calculations are compared to plane wave calculations with pseudopotentials. Functionals from LDA to hybrids are tested with different parameters and configurations.
- Author
- Rakhshan Javaid
- Language
- EN