Precessional Dynamics of Octahedra in CsPbBr <sub>3</sub>
pathway in Glazer notation)─rarely occurs under the specific conditions investigated in this study. Instead, the dominant mode of motion arises from a combined precession-nutation process in which the octahedron continuously reorients around its axis while undergoing smaller-amplitude oscillations. These findings suggest that similar complex rotational dynamics should be expected across halide perovskites, offering new microscopic insight into their structural behavior and guiding future experimental efforts aimed at detecting these motions.
Authors
- Lucas M. Farigliano (ORCID: https://orcid.org/0000-0002-8728-1276)
- Gustavo M. Dalpian (ORCID: https://orcid.org/0000-0001-5561-354X)
- Marcio S. Gomes-Filho
- Alexandre Reily Rocha
Institutions
- Universidad Nacional de Córdoba (AR)
- Universidade de São Paulo (BR)
- Instituto de Física La Plata (AR)
- Rede de Química e Tecnologia (PT)
- Centro Regional de Derechos Humanos y Justicia de Género, Corporación Humanas (CL)
- Istituto Nazionale per la Fisica della Materia (IT)
- Universidade Federal do ABC (BR)
Publication Details
- Journal
- Journal of Chemical Theory and Computation
- Published
- 2026-04-16
- DOI
- https://doi.org/10.1021/acs.jctc.5c02166
- Primary Topic
- Solid-state spectroscopy and crystallography
- Type
- article
- Field-Weighted Citation Impact
- 0.00
Funders
- Fundação de Amparo à Pesquisa do Estado de São Paulo