Non-monotonic response of a strongly coupled lead-halide perovskite lattice under localized kinetic thermal-pulse excitation

We investigate the nonequilibrium response of a strongly coupled hybrid lead-halide perovskite model subjected to an idealized localized kinetic thermal pulse. In the revised manuscript, the word “driving” refers specifically to velocity-rescaling within a finite spherical region, not to explicit optical excitation, carrier injection, or an applied electric field. By combining local–global structural correlations with time-resolved dynamical observables, velocity-seed ensembles, independent equilibrated configurations, and local-region-size sensitivity tests, we show that the redistribution-based structural response is not a simple monotonic function of pulse strength. Instead, intermediate excitation produces enhanced local structural reconfiguration while large-scale disorder remains limited, whereas stronger excitation produces a high-disorder saturation response. Additional Pb–X coordination, bond-length, angular-variance, and octahedral-distortion descriptors confirm that this conclusion is not an artifact of a single RDF-derived metric. The resulting picture should be interpreted as an operational nonequilibrium crossover between response regimes rather than a thermodynamic phase transition. These results establish a conservative framework for identifying spatially selective structural responses in driven, anharmonic lattice models.

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Publication Details

Journal
Computational Materials Science
Published
2026-08-20
DOI
https://doi.org/10.1016/j.commatsci.2026.115008
Primary Topic
Perovskite Materials and Applications
Type
article
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article

Non-monotonic response of a strongly coupled lead-halide perovskite lattice under localized kinetic thermal-pulse excitation

Yani Gao, Zibo Zhang, Tongyang Zhao, Siyao Jiang et al.
Computational Materials Science
Perovskite Materials and Applications
article

Non-monotonic response of a strongly coupled lead-halide perovskite lattice under localized kinetic thermal-pulse excitation

Yani Gao, Zibo Zhang, Tongyang Zhao, Siyao Jiang, Yinghua Dong, Ying Zhang
article en

Abstract

We investigate the nonequilibrium response of a strongly coupled hybrid lead-halide perovskite model subjected to an idealized localized kinetic thermal pulse. In the revised manuscript, the word “driving” refers specifically to velocity-rescaling within a finite spherical region, not to explicit optical excitation, carrier injection, or an applied electric field. By combining local–global structural correlations with time-resolved dynamical observables, velocity-seed ensembles, independent equilibrated configurations, and local-region-size sensitivity tests, we show that the redistribution-based structural response is not a simple monotonic function of pulse strength. Instead, intermediate excitation produces enhanced local structural reconfiguration while large-scale disorder remains limited, whereas stronger excitation produces a high-disorder saturation response. Additional Pb–X coordination, bond-length, angular-variance, and octahedral-distortion descriptors confirm that this conclusion is not an artifact of a single RDF-derived metric. The resulting picture should be interpreted as an operational nonequilibrium crossover between response regimes rather than a thermodynamic phase transition. These results establish a conservative framework for identifying spatially selective structural responses in driven, anharmonic lattice models.

Computational Materials ScienceVol. 274
Dalian University of Technology (CN), Dalian Neusoft University of Information (CN)
Openalex Percentile: Top 19%
Perovskite Materials and Applications
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Non-monotonic response of a strongly coupled lead-halide perovskite lattice under localized kinetic thermal-pulse excitation — Yani Gao, Zibo Zhang, et al. · Computational Materials Science (2026) | TGRS Research Map | TGRS