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Out of time order correlation of the Hubbard model with random local disorder.
Chaos
July 2024
Department of Physics and Astronomy, Louisiana State University, Baton Rouge, Louisiana 70803, USA.
The out-of-time-order correlator (OTOC) serves as a powerful tool for investigating quantum information spreading and chaos in complex systems. We present a method employing non-equilibrium dynamical mean-field theory and coherent potential approximation combined with diagrammatic perturbation on the Schwinger-Keldysh contour to calculate the OTOC for correlated fermionic systems subjected to both random disorder and electron interaction. Our key finding is that random disorder enhances the OTOC decay in the Hubbard model for the metallic phase in the weakly interacting limit.
View Article and Find Full Text PDFNear-infrared detection based on the excitation of hot electrons in Au/Si microcone array.
Nanotechnology
July 2024
State Key Laboratory of Surface Physics and Department of Physics, Fudan University, Shanghai 200438, People's Republic of China.
Although the photoresponse cut-off wavelength of Si is about 1100 nm due to the Si bandgap energy, the internal photoemission effect (IPE) of the Au/Si junction in Schottky detector can extend the absorption wavelength, which makes it a promising candidate for the Si-based infrared detector. However, due to low light absorption, low photon-electron interaction, and poor electron injection efficiency, the near-infrared light detection efficiency of the Schottky detector is still insufficient. The synergistic effect of Si nano/microstructures with a strong light trapping effect and nanoscale Au films with surface plasmon enhanced absorption may provide an effective solution for improving the detection efficiency.
View Article and Find Full Text PDFMulticonfigurational Correlation at DFT + Cost: On-Site Electron-Electron Interactions Yield a Block-Localized Configuration Interaction Hamiltonian.
J Phys Chem A
June 2024
Department of Chemistry & Biochemistry, Texas Christian University, Fort Worth, Texas 76129, United States.
This work presents a first-principles wavefunction-in-DFT approach based on the Hubbard density functional theory (DFT) + method. This approach begins with the standard DFT reference system of noninteracting electrons and introduces an electron-electron interaction projected onto DFT+-type atomic states. The reference system's configuration interaction Hamiltonian is block-localized to these states and can be expressed in terms of state occupation numbers, state self-energies (which correspond to unscreened Hubbard values), and the promotion energies of doubly excited Slater determinants.
View Article and Find Full Text PDFReaction-diffusion study of electron-beam-induced contamination growth.
Ultramicroscopy
October 2024
Laboratory for Electron Microscopy, Karlsruhe Institute of Technology (KIT), Engesserstr. 7 76131 Karlsruhe, Germany.
A time-dependent reaction-diffusion model was elaborated to better understand the dynamical growth of contamination on surfaces illuminated by an electron beam. The goal of this work was to fully describe the flow of hydrocarbon molecules, denoted as contaminants, and their polymerization in the irradiated area with the number of parameters reduced to a minimum necessary. It was considered that the diffusion process of contaminants is driven by the gradient of their surface density generated by the impact of a circular homogeneous electron beam.
View Article and Find Full Text PDFHigh-Rate and Selective CH-to-CH Photodehydrogenation Enabled by Partially Oxidized Pd Species Anchored on ZnO Nanosheets under Mild Conditions.
J Am Chem Soc
June 2024
Hefei National Research Center for Physical Science at Microscale, University of Science and Technology of China, Hefei 230026, China.
Photocatalytic CH-to-CH conversion is very promising, yet it remains a long-lasting challenge due to the high C-H bond dissociation energy of 420 kJ mol. Herein, partially oxidized Pd species anchored on ZnO nanosheets are designed to weaken the C-H bond by the electron interaction between Pd species and H atoms, with efforts to achieve high-rate and selective CH-to-CH conversion. X-ray photoelectron spectra, Bader charge calculations, and electronic localization function demonstrate the presence of partially oxidized Pd sites, while quasi-in situ X-ray photoelectron spectra disclose the Pd sites initially adopt and then donate the photoexcited electrons for CH dehydrogenation.
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