期刊
PHYSICAL REVIEW LETTERS
卷 127, 期 12, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.127.126404
关键词
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资金
- National Science Foundation [DMR-1750613]
- Joint Center for Artificial Photosynthesis, a DOE Energy Innovation Hub through the Office of Science of the U.S. Department of Energy [DESC0004993]
- Korea Foundation for Advanced Studies
- Air Force Office of Scientific Research [FA955018-1-0280]
- EU-H2020 NFFA [654360]
- Swiss National Science Foundation (SNSF) [200021-179138]
- National Centre of Competence in Research (NCCR) MARVEL
- EPSRC [EP/L000202, EP/R029431]
- U.S. Department of Energy Office of Science User Facility [DE-AC02-05CH11231]
Electron-phonon interactions play a crucial role in condensed matter, governing various phenomena in materials. Density functional theory often fails to accurately describe these interactions in correlated electron systems. By utilizing Hubbard-corrected density functional theory and its linear response extension, accurate calculations of electron-phonon interactions in a wide range of materials can be achieved.
Electron-phonon (e-ph) interactions are pervasive in condensed matter, governing phenomena such as transport, superconductivity, charge-density waves, polarons, and metal-insulator transitions. First-principles approaches enable accurate calculations of e-ph interactions in a wide range of solids. However, they remain an open challenge in correlated electron systems (CES), where density functional theory often fails to describe the ground state. Therefore reliable e-ph calculations remain out of reach for many transition metal oxides, high-temperature superconductors, Mott insulators, planetary materials, and multiferroics. Here we show first-principles calculations of e-ph interactions in CES, using the framework of Hubbard-corrected density functional theory (DFT + U) and its linear response extension (DFPT + U), which can describe the electronic structure and lattice dynamics of many CES. We showcase the accuracy of this approach for a prototypical Mott system, CoO, carrying out a detailed investigation of its e-ph interactions and electron spectral functions. While standard DFPT gives unphysically divergent and short-ranged e-ph interactions, DFPT + U is shown to remove the divergences and properly account for the long-range Frohlich interaction, allowing us to model polaron effects in a Mott insulator. Our work establishes a broadly applicable and affordable approach for quantitative studies of e-ph interactions in CES, a novel theoretical tool to interpret experiments in this broad class of materials.
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