Polarity induced electronic and atomic reconstruction at NdNiO2/SrTiO3 interfaces

Abstract

Superconductivity has recently been observed in Sr-doped NdNiO2 films grown on SrTiO3. Whether it is caused by or related to the interface remains an open question. To address this issue, we use density functional theory calculation and charge transfer self-consistent model to study the effects of polar discontinuity on the electronic and atomic reconstruction at the NdNiO2/SrTiO3 interface. We find that sharp interface with pure electronic reconstruction only is energetically unfavorable, and atomic reconstruction is unavoidable. We further propose a possible interface configuration that contain residual apical oxygen. These oxygen atoms lead to hybrids of dz2 and dx2-y2 states at the Fermi level, which weaken the single-band feature and may be detrimental to superconductivity.

References in corpus (42)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Why Some Interfaces Cannot be Sharp
• Interface induced high temperature superconductivity in single unit-cell FeSe films on SrTiO3
• Electric Field Control of the LaAlO${}_3$/SrTiO${}_3$ Interface Ground State
• The role of oxygen vacancies in SrTiO3 at the LaAlO3/SrTiO3 interface
• Electronic Origin of High Temperature Superconductivity in Single-Layer FeSe Superconductor
• Orbital order and possible superconductivity in LaNiO3/LaMO3 superlattices
• Electronic structure of the parent compound of superconducting infinite-layer nickelates
• Infinite Layer LaNiO(2): Ni(1+)is not Cu(2+)
• A polarity-induced defect mechanism for conductivity and magnetism at polar-nonpolar oxide interfaces
• Turning a nickelate Fermi surface into a cuprate-like one through heterostructuring
• Formation of 2D single-component correlated electron system and band engineering in the nickelate superconductor NdNiO2
• Self-doped Mott insulator for parent compounds of nickelate superconductors
• The critical nature of the Ni spin state in doped NdNiO${}_2$
• Similarities and differences between infinite-layer nickelates and cuprates and implications for superconductivity
• Robust $d_{x^2-y^2}$-wave superconductivity of infinite-layer nickelates
• 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 $--$ Multiorbital nature and spin freezing
• Absence of superconductivity in bulk Nd${}_{1-x}$Sr${}_x$NiO${}_2$
• Surface defects and conduction in polar oxide heterostructures
• Topotactic hydrogen in nickelate superconductors and akin infinite-layer oxides ABO2
• A substantial hybridization between correlated Ni-d orbital and itinerant electrons in infinite-layer nickelates
• Polarity-induced oxygen vacancies at LaAlO3|SrTiO3 interfaces
• Electronic structure of rare-earth infinite-layer ReNiO2 (Re=La, Nd)
• Induced magnetic two-dimensionality by hole doping in the superconducting infinite-layer nickelate Nd${}_{1-x}$Sr${}_x$NiO${}_2$
• Two-band model for magnetism and superconductivity in nickelates
• Origin of the material dependence of $T_c$ in the single-layered cuprates
• Type II $t-J$ model in superconducting nickelate Nd${}_{1-x}$Sr${}_x$NiO${}_2$
• Materials design of dynamically stable $d^9$ layered nickelates
• Effective Hamiltonian for superconducting Ni oxides Nd${}_{1-x}$Sr${}_x$NiO${}_2$
• Electronic and Magnetic Structure of Infinite-layer ${\text{NdNiO}}_2$: Trace of Antiferromagnetic Metal
• Fundamental difference in the electronic reconstruction of infinite-layer vs. perovskite neodymium nickelate films on SrTiO${}_3$(001)
• Prediction of thickness limits of ideal polar ultrathin films
• Stability and electronic properties of the LaNiO${}_2$/SrTiO${}_3$ interface
• Absence of Superconductivity in Nd${}_{0.8}$Sr${}_{0.2}$NiO${}_x$ Thin Films without Chemical Reduction
• Magnetic penetration depth and $T_c$ in superconducting nickelates
• Core-level x-ray photoemission and Raman spectroscopy studies on electronic structures in Mott-Hubbard type nickelate oxide NdNiO${}_2$
• Hund-Heisenberg model in superconducting infinite-layer nickelates
• Effect of the electron-lattice coupling on the charge and magnetic order in rare-earth nickelates
• A "road-map" of Nickelate superconductivity

Cited by in corpus (20)

• Superconductivity in infinite-layer nickelates
• Observation of perfect diamagnetism and interfacial effect on the electronic structures in Nd0.8Sr0.2NiO2 superconducting infinite layers
• Similarities and differences between nickelate and cuprate films grown on a SrTiO${}_3$ substrate
• Reconstructing the polar interface of infinite-layer nickelate thin films
• Dynamical Mean Field Studies of Infinite Layer Nickelates: Physics Results and Methodological Implications
• Nickelate superconductors: an ongoing dialog between theory and experiments
• Preparation of superconducting thin films of infinite-layer nickelate Nd${}_{0.8}$Sr${}_{0.2}$NiO${}_2$
• Universal spin-glass behaviour in bulk LaNiO2, PrNiO2 and NdNiO2
• Doping-dependent character and possible magnetic ordering of NdNiO${}_2$
• Doping dependence of electronic structure of infinite-layer NdNiO2
• Magnetic exchange coupling in cuprate-analog $d^9$ nickelates
• Low Valence Nickelates: Launching the Nickel Age of Superconductivity
• Synthesis and physical properties of LaNiO${}_2$ crystals
• Negligible oxygen vacancies, low critical current density, electric-field modulation, in-plane anisotropic and high-field transport of a superconducting Nd0.8Sr0.2NiO2/SrTiO3 heterostructure
• On the origin of topotactic reduction effect for superconductivity in infinite-layer nickelates
• Dynamical structural instability and its implication on the physical properties of infinite-layer nickelates
• Synthesis and Properties of La${}_{1-x}$Sr${}_x$NiO${}_3$ and La${}_{1-x}$Sr${}_x$NiO${}_2$
• Rashba spin-orbit coupling in infinite-layer nickelate films on SrTiO3(001) and KTaO3(001)
• Capping effects on spin and charge excitations in parent and superconducting Nd1-xSrxNiO2
• Surfaces and interfaces of infinite-layer nickelates studied by dynamical mean-field theory