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Structure and binding in halide perovskites: Analysis of static and dynamic effects from dispersion-corrected density functional theory

Beck, H. ; Gehrmann, C. ; Egger, D. A.



Abstract

We investigate the impact of various levels of approximation in density functional theory calculations for the structural and binding properties of the prototypical halide perovskite MAPbI(3). Specifically, we test how the inclusion of different correction schemes for including dispersive interactions, and how in addition using hybrid density functional theory, affects the results for pertinent ...

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