First large-scale spin-polarized hybrid-DFT dataset for the Cs2BB'X6 halide double-perovskite family, reporting 719 visible-gap and 118 half-metallic compounds plus LOBSTER bonding analysis.
https://nomad-lab.eu/prod/v1/gui/dataset/doi/10.17172/nomad.wb9y-b8j7
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Spin-Polarized Electronic Structure and Chemical Bonding Data for 2,500+ Halide Double Perovskites
First large-scale spin-polarized hybrid-DFT dataset for the Cs2BB'X6 halide double-perovskite family, reporting 719 visible-gap and 118 half-metallic compounds plus LOBSTER bonding analysis.