Electron-phonon (e-ph) interaction plays a crucial role in determining many physical properties of the materials, such as the superconducting transition temperature, the relaxation time and mean free path of hot carriers, the temperature dependence of the electronic structure, and the formation of the vibrational polaritons. In the past two decades, the calculations of e-ph properties from first-principles has become possible. In particular, the renormalization of electronic structures due to e-ph interaction can be evaluated, providing greater insight into the quantum zero-point motion effect and the temperature dependence behavior. In this perspective, we briefly overview the basic theory, outline the computational challenges, and describe the recent progress in this field, as well as future directions and opportunities of the e-ph coupling calculations.
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http://dx.doi.org/10.1063/5.0140724 | DOI Listing |
ACS Nano
January 2025
Department of Physics and Astronomy, Interdisciplinary Nanoscience Center, Aarhus University, Aarhus C 8000, Denmark.
Superlattices from twisted graphene mono- and bilayer systems give rise to on-demand many-body states such as Mott insulators and unconventional superconductors. These phenomena are ascribed to a combination of flat bands and strong Coulomb interactions. However, a comprehensive understanding is lacking because the low-energy band structure strongly changes when an electric field is applied to vary the electron filling.
View Article and Find Full Text PDFJ Chem Phys
December 2024
Department of Chemistry, University of the Pacific, Stockton, California 95204, USA.
Utilizing the sparsity of the electronic structure problem, fragmentation methods have been researched for decades with great success, pushing the limits of ab initio quantum chemistry ever further. Recently, this set of methods has been expanded to include a fundamentally different approach called excitonic renormalization, providing promising initial results. It builds a supersystem Hamiltonian in a second-quantized-like representation from transition-density tensors of isolated fragments, contracted with biorthogonalized molecular integrals.
View Article and Find Full Text PDFNano Lett
January 2025
Institute for Experimental and Applied Physics, University of Regensburg, 93040 Regensburg, Germany.
Understanding and controlling the electronic properties of two-dimensional materials are crucial for their potential applications in nano- and optoelectronics. Monolayer transition metal dichalcogenides have garnered significant interest due to their strong light-matter interaction and extreme sensitivity of the band structure to the presence of photogenerated electron-hole pairs. In this study, we investigate the transient electronic structure of monolayer WS on a graphene substrate after resonant excitation of the A-exciton using time- and angle-resolved photoemission spectroscopy.
View Article and Find Full Text PDFSci Adv
January 2025
Department of Electrical and Computer Engineering and the Rice Advanced Materials Institute, Rice University, Houston, TX 77005, USA.
Polarons, quasiparticles from electron-phonon coupling, are crucial for material properties including high-temperature superconductivity and colossal magnetoresistance. However, scarce studies have investigated polaron formation in low-dimensional materials with phonon polarity and electronic structure transitions. In this work, we studied polarons of tellurene, composed of chiral Te chains.
View Article and Find Full Text PDFNatl Sci Rev
December 2024
State Key Laboratory of Surface Physics and Institute for Nanoelectronic Devices and Quantum Computing, Fudan University, Shanghai 200433, China.
The Mott-Ioffe-Regel limit sets the lower bound of the carrier mean free path for coherent quasiparticle transport. Metallicity beyond this limit is of great interest because it is often closely related to quantum criticality and unconventional superconductivity. Progress along this direction mainly focuses on the strange-metal behaviors originating from the evolution of the quasiparticle scattering rate, such as linear-in-temperature resistivity, while the quasiparticle coherence phenomena in this regime are much less explored due to the short mean free path at the diffusive bound.
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