$GW$+EDMFT investigation of Pr${}_{1-x}$Sr${}_x$NiO${}_2$ under pressure

Abstract

Motivated by the recent experimental observation of a large pressure effect on $T_c$ in Pr${}_{1-x}$Sr${}_x$NiO${}_2$, we study the electronic properties of this compound as a function of pressure for $x=0$ and $0.2$ doping using self-consistent $GW$+EDMFT. Our numerical results demonstrate a non-trivial interplay between chemical doping and physical pressure, and small but systematic changes in the orbital occupations, local level energies, and interaction parameters with increasing pressure. The proper treatment of correlation effects, beyond density function theory, is shown to play an important role in revealing these trends. While the pressure dependent changes in the electronic structure of the undoped compound suggest a more single-band-like behavior in the high-pressure regime, a qualitatively different behavior is found in the doped system. We also point out that the fluctuations in the orbital occupations and spin states are not consistent with a single-band picture, and that at least a two-band model is necessary to reproduce the full result. This multi-orbital nature manifests itself most clearly in the doped compound.

References in corpus (30)

• Superconducting Dome in Nd${}_{1-x}$Sr${}_x$NiO${}_2$ Infinite Layer Films
• Phase diagram and superconducting dome of infinite-layer $\mathrm{N}{\mathrm{d}}_{1-\mathrm{x}}\mathrm{S}{\mathrm{r}}_{\mathrm{x}}\mathrm{Ni}{\mathrm{O}}_2$ thin films
• Superconductivity in a quintuple-layer square-planar nickelate
• A superconducting praseodymium nickelate with infinite layer structure
• Nickelate superconductivity without rare-earth magnetism: (La,Sr)NiO${}_2$
• Superconductivity in infinite-layer nickelate La${}_{1-x}$Ca${}_x$NiO${}_2$ thin films
• Efficient implementation of the GW approximation within the all-electron FLAPW method
• Late transition-metal oxides with infinite-layer structure: Nickelates versus cuprates
• Nickelate superconductors -- a renaissance of the one-band Hubbard model
• Phase Diagram of Infinite Layer Praseodymium Nickelate Pr${}_{1-x}$Sr${}_x$NiO${}_2$ Thin Films
• Two-Orbital Model Explains the Higher Transition Temperature of the Single-Layer Hg-Cuprate Superconductor Compared to That of the La-Cuprate Superconductor
• Screening and Non-local Correlations in the Extended Hubbard Model from Self-Consistent Combined GW and Dynamical Mean Field Theory
• Nickelate superconductors $--$ Multiorbital nature and spin freezing
• Superconductivity in infinite-layer nickelates
• Pressure-induced monotonic enhancement of Tc to over 30 K in the superconducting Pr0.82Sr0.18NiO2 thin films
• Hund's metal physics: from SrNiO${}_2$ to NdNiO${}_2$
• Multiorbital processes rule the Nd${}_{1-x}$Sr${}_x$NiO${}_2$ normal state
• Electronic Structure Trends Across the Rare-Earth Series in Superconducting Infinite Layer Nickelates
• Multitier self-consistent $GW$+EDMFT
• Normal state of Nd${}_{1-x}$Sr${}_x$NiO${}_2$ from self-consistent $GW$+EDMFT
• Efficient implementation of the continuous-time hybridization expansion quantum impurity solver
• Phase diagram of nickelate superconductors calculated by dynamical vertex approximation
• Comparative Many-Body Study of Pr${}_4$Ni${}_3$O${}_8$ and NdNiO${}_2$
• Bulk NdNiO2 is thermodynamically unstable with respect to decomposition while hydrogenation reduces the instability and transforms it from metal to insulator
• Core-Level X-Ray Spectroscopy of Infinite-Layer Nickelate: LDA+DMFT Study
• Screening from $e_g$ states and antiferromagnetic correlations in $d^{(1,2,3)}$ perovskites: A $GW$+EDMFT investigation
• Effective Coulomb interactions in solids under pressure
• Geometric effects in the infinite-layer nickelates
• Fully {\it ab-initio} electronic structure of Ca${}_2$RuO${}_4$
• Superconductivity in black phosphorus and the role of dynamical screening

Cited by in corpus (6)

• Correlated electronic structure of La${}_3$Ni${}_2$O${}_7$ under pressure
• Unconventional superconductivity without doping: infinite-layer nickelates under pressure
• Charge ordering as the driving mechanism for superconductivity in rare-earth nickel oxides
• Quaternary borocarbides: a testbed for DFT for superconductors
• Emergence and tunability of Fermi-pocket and electronic instabilities in layered Nickelates
• Self-consistent $GW$+Extended Dynamical Mean Field Theory for semiconductors and insulators