Electron-phonon (e-ph) renormalization effects in a model cuprate system CaCuO2 are studied by employing density functional theory based methods. Whereas calculations based on the local spin-density approximation (LSDA) predicts negligible e-ph coupling effects of the half-breathing Cu-O bond stretching mode, the inclusion of a screened on-site Coulomb interaction (U) in the LSDA+U calculations greatly enhances the e-ph coupling strength of this mode. The full-breathing mode, on the other hand, shows a much weaker e-ph renormalization effect.
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http://dx.doi.org/10.1103/PhysRevLett.98.067005 | DOI Listing |
Phys Rev Lett
November 2024
Department of Applied Physics and Materials Science, and Department of Physics, California Institute of Technology, Pasadena, California 91125, USA.
The spectral and transport properties of strongly correlated metals, such as SrVO_{3} (SVO), are widely attributed to electron-electron (e-e) interactions, with lattice vibrations (phonons) playing a secondary role. Here, using first-principles electron-phonon (e-ph) and dynamical mean field theory calculations, we show that e-ph interactions play an essential role in SVO: they govern the electron scattering and resistivity in a wide temperature range down to 30 K, and induce an experimentally observed kink in the spectral function. In contrast, the e-e interactions control quasiparticle renormalization and low temperature transport, and enhance the e-ph coupling.
View Article and Find Full Text PDFNat Commun
May 2023
Stanford Institute for Materials and Energy Sciences, SLAC National Accelerator Laboratory, 2575 Sand Hill Road, Menlo Park, California, 94025, USA.
The appearance of certain spectral features in one-dimensional (1D) cuprate materials has been attributed to a strong, extended attractive coupling between electrons. Here, using time-dependent density matrix renormalization group methods on a Hubbard-extended Holstein model, we show that extended electron-phonon (e-ph) coupling presents an obvious choice to produce such an attractive interaction that reproduces the observed spectral features and doping dependence seen in angle-resolved photoemission experiments: diminished 3k spectral weight, prominent spectral intensity of a holon-folding branch, and the correct holon band width. While extended e-ph coupling does not qualitatively alter the ground state of the 1D system compared to the Hubbard model, it quantitatively enhances the long-range superconducting correlations and suppresses spin correlations.
View Article and Find Full Text PDFJ Chem Phys
April 2023
Hefei National Laboratory for Physical Sciences at Microscale, Department of Chemical Physics, and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science and Technology of China, Anhui, Hefei 230026, China.
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.
View Article and Find Full Text PDFPhys Rev Lett
November 2018
Department of Applied Physics and Materials Science, California Institute of Technology, Pasadena, California 91125, USA.
Structural phase transitions and soft phonon modes pose a long-standing challenge to computing electron-phonon (e-ph) interactions in strongly anharmonic crystals. Here we develop a first-principles approach to compute e-ph scattering and charge transport in materials with anharmonic lattice dynamics. Our approach employs renormalized phonons to compute the temperature-dependent e-ph coupling for all phonon modes, including the soft modes associated with ferroelectricity and phase transitions.
View Article and Find Full Text PDFNat Mater
August 2018
Department of Physics, Yonsei University, Seoul, Korea.
Two-dimensional (2D) crystals have emerged as a class of materials with tunable carrier density. Carrier doping to 2D semiconductors can be used to modulate many-body interactions and to explore novel composite particles. The Holstein polaron is a small composite particle of an electron that carries a cloud of self-induced lattice deformation (or phonons), which has been proposed to play a key role in high-temperature superconductivity and carrier mobility in devices.
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