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Low-energy paths for octahedral tilting in inorganic halide perovskites
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.
2019 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 99, no 10, article id 104105Article in journal (Refereed) Published
Abstract [en]

Instabilities relating to cooperative octahedral tilting is common in materials with perovskite structures, in particular in the subclass of halide perovskites. In this work the energetics of octahedral tilting in the inorganic metal halide perovskites CsPbI3 and CsSnI3 are investigated using first-principles density functional theory calculations. Several low-energy paths between symmetry equivalent variants of the stable orthorhombic (Pnma) perovskite variant are identified and investigated. The results are in favor of the presence of dynamic disorder in the octahedral tilting phase transitions of inorganic halide perovskites. In particular, one specific type of path, corresponding to an out-of-phase "tilt switch," is found to have significantly lower energy barrier than the others, which indicates the existence of a temperature range where the dynamic fluctuations of the octahedra follow only this type of path. This could produce a time averaged structure corresponding to the intermediate tetragonal (P4/mbm) structure observed in experiments. Deficiencies of the commonly employed simple one-dimensional "double-well" potentials in describing the dynamics of the octahedra are pointed out and discussed.

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AMER PHYSICAL SOC , 2019. Vol. 99, no 10, article id 104105
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URN: urn:nbn:se:liu:diva-156096DOI: 10.1103/PhysRevB.99.104105ISI: 000461955500001OAI: oai:DiVA.org:liu-156096DiVA, id: diva2:1302143
Note

Funding Agencies|Swedish Research Council (VR) [2014-4750]; Centre in Nano Science and Nano Technology (CeNano) at Linkoping University

Available from: 2019-04-03 Created: 2019-04-03 Last updated: 2019-10-18

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