materialscloud:2019.0003/v1
Published January 23, 2019 | Version v1
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Emergence of hidden phases of methylammonium lead-iodide (CH3NH3PbI) upon compression

Creators

  • 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

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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.

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References

Journal reference (Publication in which results and methodology is described)
José A. Flores-Livas, Daniele Tomerini, Maximilian Amsler, Ariadni Boziki, Ursula Rothlisberger, and Stefan Goedecker. Phys. Rev. Materials 2, 085201 – (2018)., doi: 10.1103/PhysRevMaterials.2.085201