Benjamin Chang^1*, Iurii Timrov^2*, Jinsoo Park^1,3*, Jin-Jian Zhou^4*, Nicola Marzari^5,2*, Marco Bernardi^1*

1 Department of Applied Physics and Materials Science, and Department of Physics, California Institute of Technology, Pasadena, California 91125, USA

2 PSI Center for Scientific Computing, Theory, and Data, 5232 Villigen PSI, Switzerland

3 Pritzker School of Molecular Engineering, University of Chicago, Chicago, Illinois 60637, USA

4 School of Physics, Beijing Institute of Technology, Beijing 100081, China

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

* Corresponding authors emails: bkchang8@gmail.com, iurii.timrov@psi.ch, jinsoop412@gmail.com, jjchou.comphy@gmail.com, nicola.marzari@epfl.ch, bmarco.work@gmail.com

DOI10.24435/materialscloud:v3-sc [version v1]

Publication date: Mar 17, 2025

How to cite this record

Benjamin Chang, Iurii Timrov, Jinsoo Park, Jin-Jian Zhou, Nicola Marzari, Marco Bernardi, First-principles electron-phonon interactions and polarons in the parent cuprate La₂CuO₄, Materials Cloud Archive 2025.42 (2025), https://doi.org/10.24435/materialscloud:v3-sc

Description

Understanding electronic interactions in high-temperature superconductors is an outstanding challenge. In the widely studied cuprate materials, experimental evidence points to strong electron-phonon (e-ph) coupling and broad photoemission spectra. Yet, the microscopic origin of this behavior is not fully understood. Here we study e-ph interactions and polarons in a prototypical parent (undoped) cuprate, La₂CuO₄ (LCO), by means of first-principles calculations. Leveraging parameter-free Hubbard-corrected density functional theory, we obtain a ground state with band gap and Cu magnetic moment in nearly exact agreement with experiments. This enables a quantitative characterization of e-ph interactions. Our calculations reveal two classes of longitudinal optical (LO) phonons with strong e-ph coupling to hole states. These modes consist of Cu-O plane bond-stretching and bond-bending as well as vibrations of apical O atoms. The hole spectral functions, obtained with a cumulant method that can capture strong e-ph coupling, exhibit broad quasiparticle peaks with a small spectral weight (Z≈0.25) and pronounced LO-phonon sidebands characteristic of polaron effects. Our calculations predict features observed in photoemission spectra, including a 40-meV peak in the e-ph coupling distribution function not explained by existing models. These results show that the universal strong e-ph coupling found experimentally in lanthanum cuprates is an intrinsic feature of the parent compound, and elucidates its microscopic origin.

Materials Cloud sections using this data

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Keywords

DFT+U electron-phonon coupling polarons phonons parent cuprate Hubbard U spectral function MARVEL