José A. Flores-Livas^1*, 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.

Description

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.

Materials Cloud sections using this data

Files

File name	Size	Description
MAPI_Perovskites.tar.gz MD5md5:ef2379ac53983d838650fddc370141c5	607.7 MiB	This file contains the data-set of structures generated for MAPI using minima hopping method with force field
README.txt MD5md5:a762e2519315c899cd95ffc04d487d46	458 Bytes	Details on the calculations and how to manipulate the structures can be found here

License

Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Keywords

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