Ab initio electron-phonon interactions in correlated electron systems
Creators
- 1. School of Physics, Beijing Institute of Technology, Beijing 100081, China
- 2. Department of Applied Physics and Materials Science, California Institute of Technology, Pasadena, CA 91125, USA
- 3. Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (EPFL), CH-1015 Lausanne, Switzerland
- 4. School of Chemistry, University of Lincoln, Brayford Pool, Lincoln LN6 7TS, United Kingdom
- 5. Department of Physics, University of Pavia, Via A. Bassi 6, I-27100 Pavia, Italy
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Description
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 Fröhlich 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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References
Preprint (Preprint where the data is discussed) J. J. Zhou, J. Park, I. Timrov, A. Floris, M. Cococcioni, N. Marzari, and M. Bernardi, arXiv:2102.06840 (2021)
Journal reference (Paper where the data is discussed) J. J. Zhou, J. Park, I. Timrov, A. Floris, M. Cococcioni, N. Marzari, and M. Bernardi, Phys. Rev. Lett. 127, 126404 (2021), doi: 10.1103/PhysRevLett.127.126404