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

Abstract

We use density functional theory (DFT) calculations to study the lattice vibrations and electronic properties of the correlated metal LaNiO${}_3$. To characterize the rhombohedral to cubic structural phase transition of perovskite LaNiO${}_3$, we examine the evolution of the Raman-active phonon modes with temperature. We find that the $A_{1g}$ Raman mode, whose frequency is sensitive to the electronic band structure, is a useful signature to characterize the octahedral rotations in rhombohedral LaNiO${}_3$. We also study the importance of electron--electron correlation effects on the atomic structure with two approaches which go beyond the conventional band theory (local spin density approximation): the local spin density+Hubbard $U$ method (LSDA$+U$) and hybrid exchange-correlation density functionals which include portions of exact Fock-exchange. We find the conventional LSDA accurately reproduces the delocalized nature of the valence states in LaNiO${}_3$ and gives the best structural and vibrational agreement to the available experimental data. Based on our calculations, we show that the electronic screening effect from the delocalized Ni 3$d$ and O-2$p$ states mitigate the electronic correlations of the $d^7$ Ni cations, making LaNiO${}_3$ a weakly correlated metal.

14 pages, 9 figures

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• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Ferroelectricity in ultra-thin perovskite films
• Order-N implementation of exact exchange in extended systems
• Fermi surfaces, electron-hole asymmetry and correlation kink in a three-dimensional Fermi liquid LaNiO${}_3$
• Electronic structure of nickelates: From two-dimensional heterostructures to three-dimensional bulk materials
• Phonon Raman scattering of perovskite LaNiO3 thin films

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