Electron-phonon couplings in polymorphous crystals
Fuente:
arXiv
Enregistré dans:
| Auteurs principaux: | , , , , , |
|---|---|
| Format: | Preprint |
| Publié: |
2025
|
| Sujets: | |
| Accès en ligne: | |
| Tags: |
Ajouter un tag
Pas de tags, Soyez le premier à ajouter un tag!
|
| _version_ | 1866908830612324352 |
|---|---|
| author | Zacharias, Marios Volonakis, George Pedesseau, Laurent Katan, Claudine Giustino, Feliciano Even, Jacky |
| author_facet | Zacharias, Marios Volonakis, George Pedesseau, Laurent Katan, Claudine Giustino, Feliciano Even, Jacky |
| contents | Positional polymorphism in solids refers to locally disordered unit cells that, on average, reproduce the high-symmetry structures observed in diffraction experiments. Standard theories of electron-phonon interactions fail to describe the temperature-dependent electronic structure of such polymorphous systems. Hybrid halide perovskites are a prime example, where configurational entropy from both polymorphism and molecular disorder plays a central role. Here we generalize the special displacement method to polymorphous crystals, providing an efficient ab initio framework for electron-phonon couplings without resorting to molecular dynamics. We resolve long-standing discrepancies in hybrid halide perovskite physics, including temperature-dependent anharmonic phonons and band gaps. Our approach provides a practical route to link local disorder, configurational entropy, and electron-phonon interactions, with applicability across diverse material classes, from optoelectronics and ferroelectrics to thermoelectrics. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_09673 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Electron-phonon couplings in polymorphous crystals Zacharias, Marios Volonakis, George Pedesseau, Laurent Katan, Claudine Giustino, Feliciano Even, Jacky Materials Science Disordered Systems and Neural Networks Positional polymorphism in solids refers to locally disordered unit cells that, on average, reproduce the high-symmetry structures observed in diffraction experiments. Standard theories of electron-phonon interactions fail to describe the temperature-dependent electronic structure of such polymorphous systems. Hybrid halide perovskites are a prime example, where configurational entropy from both polymorphism and molecular disorder plays a central role. Here we generalize the special displacement method to polymorphous crystals, providing an efficient ab initio framework for electron-phonon couplings without resorting to molecular dynamics. We resolve long-standing discrepancies in hybrid halide perovskite physics, including temperature-dependent anharmonic phonons and band gaps. Our approach provides a practical route to link local disorder, configurational entropy, and electron-phonon interactions, with applicability across diverse material classes, from optoelectronics and ferroelectrics to thermoelectrics. |
| title | Electron-phonon couplings in polymorphous crystals |
| topic | Materials Science Disordered Systems and Neural Networks |
| url | https://arxiv.org/abs/2506.09673 |