most citedStructure and Binding in Halide Perovskites: Analysis of Static and Dynamic Effects from Dispersion-Corrected Density Functional Theory

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cond-mat.mtrl-sci2019★ 44 cited

Structure and Binding in Halide Perovskites: Analysis of Static and Dynamic Effects from Dispersion-Corrected Density Functional Theory

Hubert Beck, Christian Gehrmann, David A. Egger

We investigate the impact of various levels of approximation in density functional theory calculations for the structural and binding properties of the prototypical halide perovski…