Lattice normal modes and electronic properties of the correlated metal LaNiO$_3$

ORAL

Abstract

We present results from density functional calculations of lattice vibrations and electronic properties of the correlated metal LaNiO$_3$. Using the landau theory of phase transitions and {\it ab initio} derived phenomenological coefficients obtained from local-spin density approximation (LSDA) calculation, we examine the evolution of the Raman-active phonon modes with temperature and find that the LSDA results give excellent agreement with experiments. To study the electronic structure of LaNiO$_3$, we extend to the post-LSDA functional methods, including the local spin density+Hubbard U (LSDA+U) method, and two hybrid exchange-correlation functionals, PBE0 and HSE. By comparing the results obtained from the various functionals with the experimental photoelectron spectroscopy (PES) and X-ray photoelectron spectroscopy (XPS) data, we argue that the screening effect coming from the delocalized O-2p and Ni-t$_{2g}$ electrons will be strong enough to reduce the electron correlation of LaNiO$_3$.

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Authors

  • Gaoyang Gou

    The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104, USA

  • James Rondinelli

    Argonne National Laboratory, X-Ray Science Division, Argonne National Laboratory, Argonne, IL 60439, USA

  • Ilya Grinberg

    University of Pennsylvania, The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104, USA, University of Pennsylvania, Department of Chemistry

  • Andrew Rappe

    University of Pennsylvania, The Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, Philadelphia, PA 19104, USA, Department of Chemistry, University of Pennsylvania, Makineni Theoretical Laboratories, Department of Chemistry, University of Pennsylvania, University of Pennsylvania, Department of Chemistry