Perspective: Theory and simulation of hybrid halide perovskites

Abstract

Organic-inorganic halide perovskites present a number of challenges for first-principles atomistic materials modeling. Such "plastic crystals" feature dynamic processes across multiple length and time scales. These include the following: (i) transport of slow ions and fast electrons; (ii) highly anharmonic lattice dynamics with short phonon lifetimes; (iii… (More)
DOI: 10.1063/1.4984964

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Cite this paper

@inproceedings{Whalley2017PerspectiveTA, title={Perspective: Theory and simulation of hybrid halide perovskites}, author={Lucy D Whalley and Jarvist M Frost and Young-Kwang Jung and Aron Walsh}, booktitle={The Journal of chemical physics}, year={2017} }