Exploring the Polaron Landscape in Germanium Halide Perovskites: CsGeCl3, CsGeBr3, and CsGeI3
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Polaron and self-trapped exciton geometries calculated at the hybrid functional level, where the fraction of exact exchange is determined by enforcing the generalized Koopmans' condition (Bischoff et al., Phys. Rev. Mater. 2019, 3, 123802). Additionally, input and output files of each state are shared as separate files; 'cell.inp', 'bas_pot.inp', 'geo_opt.inp', 'xc_pbe0.inp', and 'input'.
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Zenodo创建时间：
2025-12-12
