We present an exact Monte Carlo method to simulate the nonequilibrium dynamics of electron-phonon models in the adiabatic limit of zero phonon frequency. The classical nature of the phonons allows us to sample the equilibrium phonon distribution and efficiently evolve the electronic subsystem in a time-dependent electromagnetic field for each phonon configuration. We demonstrate that our approach is particularly useful for charge-density-wave systems experiencing pulsed electric fields, as they appear in pump-probe experiments. For the half-filled Holstein model in one and two dimensions, we calculate the out-of-equilibrium response of the current and the energy after a pulse is applied as well as the photoemission spectrum before and after the pump. Finite-size effects are under control for chains of 162 sites (in one dimension) or 16×16 square lattices (in two dimensions).
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http://dx.doi.org/10.1103/PhysRevE.105.025301 | DOI Listing |
Phys Chem Chem Phys
January 2025
Theoretical Physics Section, Bhabha Atomic Research Centre, Mumbai-400085, India.
Extensive research on ultrashort laser-induced melting of noble metals like Au, Ag and Cu is available. However, studies on laser energy deposition and thermal damage of their alloys, which are currently attracting interest for energy harvesting and storage devices, are limited. This study investigates the melting damage threshold (DT) of three intermetallic alloys of Au and Cu (AuCu, AuCu and AuCu) subjected to single-pulse femtosecond laser irradiation, comparing them with their constituent metals.
View Article and Find Full Text PDFNano Lett
January 2025
Laser Thermal Laboratory, Department of Mechanical Engineering, University of California, Berkeley, California 94720, United States.
Ultrafast near-field optical nanoscopy has emerged as a powerful platform to characterize low-dimensional materials. While analytical and numerical models have been established to account for photoexcited carrier dynamics, quantitative evaluation of the associated pulsed laser heating remains elusive. Here, we decouple the photocarrier density and temperature increase in near-field nanoscopy by integrating the two-temperature model (TTM) with finite-difference time-domain (FDTD) simulations.
View Article and Find Full Text PDFNano Lett
January 2025
State Key Laboratory of Integrated Optoelectronics, College of Electronic Science and Engineering, Jilin University, 2699 Qianjin Street, Changchun 130012, P. R. China.
Lanthanide (Ln)-titanium-based molecular nanoclusters (NCs) have attracted much attention due to their atomically precise total structure and promising optical behavior, while there is still minimal cognition of structure-dictated electron relaxation dynamics in such an NCs regime with unsatisfied photoluminescence quantum yield (PLQY, in general below 20%). Herein, the photoexcited small polarons (i.e.
View Article and Find Full Text PDFInorg Chem
December 2024
State Key Laboratory of Featured Metal Materials and Life-cycle Safety for Composite Structures, School of Physical Science and Technology, Guangxi University, Nanning 530004, China.
Metal halide luminescent materials, particularly those doped with ns ions, exhibit exceptional optical properties. However, the luminescent mechanisms associated with the stereochemical activity of lone-pair electrons remain insufficiently explored. In this study, zero-dimensional (0D) tin-based halide (CHN)SnCl is utilized as a model system to investigate the effects of lattice distortion and lone-pair electron expression on fluorescence emission characteristics by doping with 6s and 5s ions.
View Article and Find Full Text PDFJ Phys Condens Matter
December 2024
Department of Applied Physics and Materials Science, California Institute of Technology, 1200 E California Blvd, Pasadena, California, 91125, UNITED STATES.
Charge transport is important in organic molecular crystals (OMCs), where high carrier mobilities are desirable for a range of applications. However, modeling and predicting the mobility is chal- lenging in OMCs due to their complex crystal and electronic structures and electron-phonon (e-ph) interactions. Here we show accurate first-principles calculations of electron and hole carrier mobility in several OMCs: benzene, anthracene, tetracene, pentacene, and biphenyl.
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