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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