Surfaces and interfaces of infinite-layer nickelates studied by dynamical mean-field theory

Abstract

Infinite-layer nickelate superconductors are typically synthesized as thin films and thus include, besides the more bulk-like inner layers, distinct surface and interface layers in contact with the vacuum and substrate, respectively. Here, we employ density-functional theory and dynamical mean-field theory to investigate how electronic correlations influence these surface and interface regions. Our results show that electronic correlations can significantly modify the electronic structure, even driving surface layers into a Mott-insulating state with a 3$d^8$ electronic configuration. Moreover, surface termination effects induce a polar field that can shift the $\Gamma$ and $A$ pocket above the Fermi level, even for the undoped parent compound NdNiO${}_2$. Finally, for an $n$-type interface, often synthesized experimentally, we find the Ti 3$d$ orbitals to become electron doped.

References in corpus (40)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• Maximally localized Wannier functions: Theory and applications
• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• Wannier90 as a community code: new features and applications
• Continuous-time Monte Carlo methods for quantum impurity models
• Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions
• Diagrammatic routes to nonlocal correlations beyond dynamical mean field theory
• Dynamical vertex approximation - a step beyond dynamical mean field theory
• 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
• Screened Coulomb interaction in the maximally localized Wannier basis
• Formation of 2D single-component correlated electron system and band engineering in the nickelate superconductor NdNiO2
• The critical nature of the Ni spin state in doped NdNiO${}_2$
• Model construction and a possibility of cuprate-like pairing in a new d9 nickelate superconductor (Nd,Sr)NiO2
• Late transition-metal oxides with infinite-layer structure: Nickelates versus cuprates
• Nickelate superconductors -- a renaissance of the one-band Hubbard model
• Absence of superconductivity in bulk Nd${}_{1-x}$Sr${}_x$NiO${}_2$
• w2dynamics: Local one- and two-particle quantities from dynamical mean field theory
• Topotactic hydrogen in nickelate superconductors and akin infinite-layer oxides ABO2
• Many-body Electronic Structure of NdNiO${}_2$ and CaCuO${}_2$
• Character of the "normal state" of the nickelate superconductors
• A substantial hybridization between correlated Ni-d orbital and itinerant electrons 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${}_2$
• Normal state of Nd${}_{1-x}$Sr${}_x$NiO${}_2$ from self-consistent $GW$+EDMFT
• Reconstructing the polar interface of infinite-layer nickelate thin films
• Cuprate-like Electronic Structures in Infinite-Layer Nickelates with Substantial Hole Dopings
• Stability and electronic properties of the LaNiO${}_2$/SrTiO${}_3$ interface
• Polarity induced electronic and atomic reconstruction at NdNiO2/SrTiO3 interfaces
• Electronic Structure of Superconducting Infinite-Layer Lanthanum Nickelates
• Correlated interface electron gas in infinite-layer nickelate versus cuprate films on SrTiO${}_3$(001)
• Synthesis and physical properties of LaNiO${}_2$ crystals
• Superconductivity in PrNiO2 infinite-layer nickelates
• Superconductivity in freestanding infinite-layer nickelate membranes
• Signatures of topotactic hydrogen in nickelate superconductors
• Thin-film aspects of superconducting nickelates
• Unraveling p-type and n-type interfaces in Superconducting Infinite-Layer Nickelate thin films
• Observation of Electride-like $s$ States Coexisting with Correlated $d$ Electrons in NdNiO${}_2$
• Superconducting phase diagram of finite-layer nickelates Nd${}_{n+1}$Ni${}_n$O${}_{2n+2}$