Correlated interface electron gas in infinite-layer nickelate versus cuprate films on SrTiO${}_3$(001)

Abstract

Based on first-principles calculations including a Coulomb repulsion term, we identify trends in the electronic reconstruction of $A$NiO${}_2$/SrTiO${}_3$(001) ($A=$ Pr, La) and $A$CuO${}_2$/SrTiO${}_3$(001) ($A=$ Ca, Sr). Common to all cases is the emergence of a quasi-two-dimensional electron gas (q2DEG) in SrTiO${}_3$(001), albeit the higher polarity mismatch at the interface of nickelates vs. cuprates to the nonpolar SrTiO${}_3(001)$ substrate ($3+/0$ vs. $2+/0$) results in an enhanced q2DEG carrier density. The simulations reveal a significant dependence of the interfacial Ti $3d_{xy}$ band bending on the rare-earth ion in the nickelate films, being $20$-$30\%$ larger for PrNiO${}_2$ and NdNiO${}_2$ than for LaNiO${}_2$. Contrary to expectations from the formal polarity mismatch, the electrostatic doping in the films is twice as strong in cuprates as in nickelates. We demonstrate that the depletion of the self-doping rare-earth $5d$ states enhances the similarity of nickelate and cuprate Fermi surfaces in film geometry, reflecting a single hole in the Ni and Cu $3d_{x^2-y^2}$ orbitals. Finally, we show that NdNiO${}_2$ films grown on a polar NdGaO${}_3(001)$ substrate feature a simultaneous suppression of q2DEG formation as well as Nd~$5d$ self-doping.

arXiv comment10 pages, 5 figures

References in corpus (36)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• A linear response approach to the calculation of the effective interaction parameters in the LDA+U method
• Why Some Interfaces Cannot be Sharp
• Superconducting Dome in Nd${}_{1-x}$Sr${}_x$NiO${}_2$ Infinite Layer Films
• Avoiding the polarization catastrophe in LaAlO3 overlayers on SrTiO3(001) through a polar distortion
• A superconducting praseodymium nickelate with infinite layer structure
• Formation of 2D single-component correlated electron system and band engineering in the nickelate superconductor NdNiO2
• Similarities and differences between infinite-layer nickelates and cuprates and implications for superconductivity
• The critical nature of the Ni spin state in doped NdNiO${}_2$
• Robust $d_{x^2-y^2}$-wave superconductivity of infinite-layer nickelates
• Heterointerface engineered electronic and magnetic phases of NdNiO3 thin films
• 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${}_2$
• Topotactic hydrogen in nickelate superconductors and akin infinite-layer oxides ABO2
• Role of $4f$ states in infinite-layer NdNiO${}_2$
• Electronic structure of rare-earth infinite-layer ReNiO2 (Re=La, Nd)
• Parallel electron-hole bilayer conductivity from electronic interface reconstruction
• Materials design of dynamically stable $d^9$ layered nickelates
• Fundamental difference in the electronic reconstruction of infinite-layer vs. perovskite neodymium nickelate films on SrTiO${}_3$(001)
• Structural origins of the properties of rare earth nickelate superlattices
• Fluctuation-frustrated flat band instabilities in NdNiO2
• First-principles study of the mobility of SrTiO${}_3$
• Design of $n$- and $p$-type oxide thermoelectrics in LaNiO${}_3$/SrTiO${}_3(001)$ superlattices exploiting interface polarity
• Prediction of thickness limits of ideal polar ultrathin films
• Stability and electronic properties of the LaNiO${}_2$/SrTiO${}_3$ interface
• Confinement- and strain-induced enhancement of thermoelectric properties in LaNiO${}_3$/LaAlO${}_3(001)$ superlattices
• Spincaloric properties of epitaxial Co${}_2$MnSi/MgO/Co${}_2$MnSi magnetic tunnel junctions
• Inducing $n$- and $p$-type thermoelectricity in oxide superlattices by strain tuning of orbital-selective transport resonances
• Digital modulation of the nickel valence state in a cuprate-nickelate heterostructure
• Competition of defect ordering and site disproportionation in strained LaCoO${}_3$ on SrTiO${}_3$(001)
• Interplay of growth mode and thermally induced spin accumulation in epitaxial Al/Co${}_2$TiSi/Al and Al/Co${}_2$TiGe/Al contacts
• Adsorption and dissociation of iron phthalocyanine on H/Si(111): Impact of van-der-Waals interactions and perspectives for subsurface doping

Cited by in corpus (23)

• Electronic correlations and superconducting instability in La${}_3$Ni${}_2$O${}_7$ under high pressure
• Superconductivity in infinite-layer nickelates
• Structural transitions, octahedral rotations, and electronic properties of $A_3$Ni${}_2$O${}_7$ rare-earth nickelates under high pressure
• Reconstructing the polar interface of infinite-layer nickelate thin films
• Optical properties and electronic correlations in La${}_3$Ni${}_2$O${}_7$ bilayer nickelates under high pressure
• Low Valence Nickelates: Launching the Nickel Age of Superconductivity
• Topotactic-hydrogen forms chains in $AB$O${}_2$ nickelate superconductors
• Oxygen vacancy formation and electronic reconstruction in strained LaNiO${}_3$ and LaNiO${}_3$/LaAlO${}_3$ superlattices
• Signatures of topotactic hydrogen in nickelate superconductors
• Charge Density Wave Ordering in NdNiO${}_2$: Effects of Multiorbital Nonlocal Correlations
• Synthesis and Properties of La${}_{1-x}$Sr${}_x$NiO${}_3$ and La${}_{1-x}$Sr${}_x$NiO${}_2$
• Nature of the magnetic coupling in infinite-layer nickelates versus cuprates
• Thin-film aspects of superconducting nickelates
• Unraveling p-type and n-type interfaces in Superconducting Infinite-Layer Nickelate thin films
• Rashba spin-orbit coupling in infinite-layer nickelate films on SrTiO3(001) and KTaO3(001)
• Coupling of electronic and structural degrees of freedom in vanadate superlattices
• Fermi surface reconstruction and enhanced spin fluctuations in strained La${}_3$Ni${}_2$O${}_7$ on LaAlO${}_3$(001) and SrTiO${}_3$(001)
• Electronic reconstruction and interface engineering of emergent spin fluctuations in compressively strained La${}_3$Ni${}_2$O${}_7$ on SrLaAlO${}_4$(001)
• Oxygen sublattice disorder and valence state modulation in infinite-layer nickelate superlattices
• Quasiparticle approach to the transport in infinite-layer nickelates
• Active learning and element embedding approach in neural networks for infinite-layer versus perovskite oxides
• Surfaces and interfaces of infinite-layer nickelates studied by dynamical mean-field theory
• Interplay of orbital-selective Mott criticality and flat-band physics in La${}_3$Ni${}_2$O${}_6$