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Electron-phonon interactions in transition metal oxides in the framework of DFT+U

ORAL

Abstract

First-principles approaches for computing electron-phonon (e-ph) interactions enable quantitative studies in a wide range of solids. However, e-ph interactions in many transition-metal oxides (TMOs) remain challenging to treat due to the dominant on-site Coulomb repulsion from open-shell d electrons. Here we develop calculations of e-ph interactions within the framework of Hubbard-corrected density functional perturbation theory (so-called DFPT+U), which can describe the linear response of TMOs and provide an improved treatment of electron self-interactions. Employing a Hubbard U parameter computed ab initio, we demonstrate fully first-principles calculations of the e-ph coupling and the resulting electron spectral functions in various TMOs. While standard DFT e-ph calculations lead to unphysically divergent e-ph coupling, DFT+U restores the correct physics, giving well-behaved e-ph matrix elements that properly include the Frohlich interaction. Our results highlight the key role of the Hubbard U term on e-ph interactions. They further provide a broadly applicable method for predicting e-ph interactions and transport properties in TMOs with localized open-shell d electrons.

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Presenters

  • Jinsoo Park

    Department of Applied Physics and Materials Science, California Institute of Technology, Caltech

Authors

  • Jinsoo Park

    Department of Applied Physics and Materials Science, California Institute of Technology, Caltech

  • Jin-Jian Zhou

    California Institute of Technology, Department of Applied Physics and Materials Science, California Institute of Technology, Caltech, Applied Physics & Materials Science, Caltech

  • Iurii Timrov

    Ecole Polytechnique Federale de Lausanne, Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (E, Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, CH-1015 Lausanne, Switzerland

  • Andrea Floris

    School of Chemistry, University of Lincoln

  • Matteo Cococcioni

    University of Pavia, Department of Physics, University of Pavia

  • Nicola Marzari

    Ecole Polytechnique Federale de Lausanne, Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne, École Polytechnique Fédérale de Lausanne, Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne,, Theory and Simulation of Materials (THEOS), Faculté des Sciences et Techniques de l’Ingénieur, École Polytechnique Fédérale de Lausanne, THEOS, EPFL, École Polytechnique Fédérale de Lausanne (EPFL), Theory and Simulation of Materials (THEOS) and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), École Polytechnique Fédérale de Lausanne (E, Theory and Simulation of Materials (THEOS), and National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, CH-1015 Lausanne, Switzerland, Theory and simulation of materials (THEOS), National Centre for Computational Design and Discovery of Novel Materials (MARVEL), EPFL, Materials Engineering, EPFL, Theory and Simulations of Materials (THEOS), and National Center for Computational Design and Discovery of Novel Materials (MARVEL), Ecole Polytechnique Federale de Lausanne

  • Marco Bernardi

    Caltech, California Institute of Technology, Department of Applied Physics and Materials Science, California Institute of Technology, Applied Physics & Materials Science, Caltech