Ab initio electron-phonon interactions in correlated electron systems

Zhou, Jin-Jian, Park, Jinsoo, Timrov, Iurii , Floris, Andrea, Cococcioni, Matteo, Marzari, Nicola, Bernardi, Marco and , (2021) Ab initio electron-phonon interactions in correlated electron systems. Physical Review Letters, 127 . p. 126404. ISSN 0031-9007

Full content URL: https://doi.org/10.1103/PhysRevLett.127.126404

Ab initio electron-phonon interactions in correlated electron systems
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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 Fr"ohlich 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.

Keywords:strongly correlated materials, electron-phonon interaction, CoO, DFPT+U, DFT+U, density functional theory
Subjects:F Physical Sciences > F300 Physics
F Physical Sciences > F343 Computational Physics
F Physical Sciences > F321 Solid state Physics
Divisions:College of Science > School of Chemistry
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ID Code:46443
Deposited On:06 Oct 2021 09:11

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