Extended Data Table 2 Comparison of band gap values of BaH2 and CeH3 from different computational methods and literature reports38,39,40

From: A room temperature rechargeable all-solid-state hydride ion battery

  1. To obtain a more accurate prediction of the band gap for BaH2, we employed both the PBE and hybrid HSE06 functionals. The calculated bulk-phase band gap values are 2.88 eV (PBE) and 3.85 eV (HSE06), with the latter used for electronic level alignment. The surface band gap for BaH2 (010) was also evaluated at the HSE06 level, yielding a value of 3.27 eV. For CeH3, which exhibits semi-metallic character, the PBE + U method (with U = 5.0 eV applied to Ce 4 f orbitals) was adopted, yielding a bulk band gap of 0.49 eV and a surface gap of 0.12 eV for the (111) facet. These values are consistent with previous reports.
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