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Orbital-selective mixed-valent Mott/metal phase coexistence in NdNiO2 films

Luis Craco1 and Stefano Leoni2

  • 1Institute of Physics, Federal University of Mato Grosso, 78060-900 Cuiabá, Mato Grosso, Brazil
  • 2School of Chemistry, Cardiff University, Cardiff CF10 3AT, United Kingdom

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Phys. Rev. Materials 7, 044802 – Published 18 April, 2023

DOI: https://doi.org/10.1103/PhysRevMaterials.7.044802

Abstract

A plethora of fundamentally different electronic states can coexist in orbital-selective systems, including Mott-localized, pseudogapped, Fermi, and non-Fermi-liquid phases. Understanding their emergence as a result of electronic correlations remains a fundamental challenge in condensed matter theory. Superconductivity in infinite-layer nickelates is driven by a subtle balance between valence charge and crystal structures, two aspects that are strongly affected by synthetic protocols. Here, using density functional plus dynamical mean-field theory, we explore correlation and hole-doping-induced electronic reconstruction in the NdNiO2 superconductor. Based on a direct comparison with extant RIXS data, we show that the electronic spectra of NdNiO2 films can be understood as mixed valence due to static modulation of 3d9/3d8 Mott/metal states. The coexistence of Mott-localized 3d9 and partially restored Fermi-liquid 3d8 low-energy excitations results in a two-fluid system exhibiting different coupling parameters, a novel scenario in infinite-layer nickelate superconductors. We expect that our present results are also applicable to access novel phases of matter in other quantum systems, in which structural domains can host different doping levels.

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Information

Phys. Rev. Materials 7, 044802– Published 18 April, 2023
  • Received 3 November 2022
  • Revised 23 January 2023
  • Accepted 5 April 2023
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