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To make a start in answering this question, here is a review on "Computational predictions of energy materials using DFT" by Jain et al. (2016). The bar for inclusion was: examples where theoretical prediction has led to the experimental discovery of a new material or exposed an important technological facet of a known material. Table 1 contains ...


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To add to the previous answer: the new lead-free halide double perovskite $\ce{Cs_2InAgCl_6}$ was discovered by first-principles and then synthesized: G. Volonakis et al. $\ce{Cs_2InAgCl_6}$: A New Lead-Free Halide Double Perovskite with Direct Band Gap, J. Phys. Chem. Lett. 8, 772 (2017) https://pubs.acs.org/doi/10.1021/acs.jpclett.6b02682 I'm sure there ...


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