Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.14279/30674
Title: Anharmonic electron-phonon coupling in ultrasoft and locally disordered perovskites
Authors: Zacharias, Marios 
Volonakis, George 
Giustino, Feliciano 
Even, Jacky 
Major Field of Science: Engineering and Technology
Field Category: Mechanical Engineering
Keywords: Electron correlations;Electron-phonon interactions;Electrons;Energy gap;Polymorphism
Issue Date: 1-Dec-2023
Source: npj Computational Materials, 2023, vol. 9, iss. 1
Volume: 9
Issue: 1
Journal: npj Computational Materials 
Abstract: Anharmonicity and local disorder (polymorphism) are ubiquitous in perovskite physics, inducing various phenomena observed in scattering and spectroscopy experiments. Several of these phenomena still lack interpretation from first principles since, hitherto, no approach is available to account for anharmonicity and disorder in electron–phonon couplings. Here, relying on the special displacement method, we develop a unified treatment of both and demonstrate that electron–phonon coupling is strongly influenced when we employ polymorphous perovskite networks. We uncover that polymorphism in halide perovskites leads to vibrational dynamics far from the ideal noninteracting phonon picture and drives the gradual change in their band gap around phase transition temperatures. We also clarify that combined band gap corrections arising from disorder, spin-orbit coupling, exchange–correlation functionals of high accuracy, and electron–phonon coupling are all essential. Our findings agree with experiments, suggesting that polymorphism is the key to address pending questions on perovskites’ technological applications.
URI: https://hdl.handle.net/20.500.14279/30674
ISSN: 20573960
DOI: 10.1038/s41524-023-01119-z
Rights: © Springer Nature Limited
Attribution-NonCommercial-NoDerivatives 4.0 International
Type: Article
Affiliation : University of Rennes 
University of Texas at Austin 
Publication Type: Peer Reviewed
Appears in Collections:Άρθρα/Articles

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