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Emergence of hidden phases of methylammonium lead-iodide (CH3NH3PbI) upon compression

José A. Flores-Livas1*, Daniele Tomerini1, Maximilian Amsler2, Ariadni Boziki3, Ursula Rothlisberger3, Stefan Goedecker1

1 Department of Physics, Universität Basel, Klingelbergstrasse 82, 4056 Basel, Switzerland

2 Laboratory of Atomic and Solid State Physics, Cornell University, Ithaca, New York 14853, USA

3 Laboratory of Computational Chemistry and Biochemistry, Institute of Chemical Sciences and Engineering, Ecole Polytechnique Féderale de Lausanne, CH-1015 Lausanne, Switzerland

* Corresponding authors emails: jflores.livas@gmail.com
DOI10.24435/materialscloud:2019.0003/v1 [version v1]

Publication date: Jan 23, 2019

How to cite this record

José A. Flores-Livas, Daniele Tomerini, Maximilian Amsler, Ariadni Boziki, Ursula Rothlisberger, Stefan Goedecker, Emergence of hidden phases of methylammonium lead-iodide (CH3NH3PbI) upon compression, Materials Cloud Archive 2019.0003/v1 (2019), doi: 10.24435/materialscloud:2019.0003/v1.


We perform a thorough structural search with the minima hopping method (MHM) to explore low-energy structures of methylammonium lead iodide. By combining the MHM with a forcefield, we efficiently screen vast portions of the configurational space with large simulation cells containing up to 96 atoms. Our search reveals two structures of methylammonium iodide perovskite (MAPI) that are substantially lower in energy than the well-studied experimentally observed low-temperature orthorhombic phase. The data set containing approximately ~180,000 crystal structures is provided.

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File name Size Description
607.7 MiB This file contains the data-set of structures generated for MAPI using minima hopping method with force field
458 Bytes Details on the calculations and how to manipulate the structures can be found here


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MAPI Perovskites Structure prediction VASP SCAN functional Minima hopping method Force field GULP

Version history:

2019.0003/v1 (version v1) [This version] Jan 23, 2019 DOI10.24435/materialscloud:2019.0003/v1