Electronic structure of rare-earth infinite-layer ReNiO2 (Re=La, Nd)

Abstract

The discovery of infinite layer nickelate superconductor marks the new era in the field of superconductivity. In the rare-earth (Re) nickelates ReNiO2, although the Ni is also of d9 electronic configuration, analogous to Cu d9 in cuprates, whether electronic structures in infinite-layer nickelate are the same as cuprate and possess the single band feature as well are still open questions. To illustrate the electronic structure of rare-earth infinite-layer nickelate, we perform first principle calculations of LaNiO2 and NdNiO2 compounds and compare them with that of CaCuO2 using hybrid functional method together with Wannier projection and group symmetry analysis. Our results indicate that the Ni-dx2-y2 in the LaNiO2 has weak hybridization with other orbitals and exhibits characteristic single band feature, whereas in NdNiO2, the Nd-f orbital hybridizes with Ni-dx2-y2 and is a non-negligible ingredient for transport and even high-temperature superconductivity. Given that the Cu-dx2-y2 in cuprate strongly hybridizes with O-2p, the calculated band structures of nickelate imply some new band characters which is worth to gain more attentions.

References in corpus (17)

• Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions
• Orbital order and possible superconductivity in LaNiO3/LaMO3 superlattices
• Infinite Layer LaNiO(2): Ni(1+)is not Cu(2+)
• Turning a nickelate Fermi surface into a cuprate-like one through heterostructuring
• Origin of band gaps in 3d perovskite oxides
• 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${}_2$
• 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
• Spin-phonon coupling effects in transition-metal perovskites:a DFT+$U$ and hybrid-functional study
• Polarity-induced oxygen vacancies at LaAlO3|SrTiO3 interfaces
• Induced magnetic two-dimensionality by hole doping in the superconducting infinite-layer nickelate Nd${}_{1-x}$Sr${}_x$NiO${}_2$
• Complex magnetic order in nickelate slabs
• Physics of the Pseudogap State: Spin-Charge Locking
• Hole superconductivity in infinite-layer nickelates
• A "road-map" of Nickelate superconductivity

Cited by in corpus (90)

• 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
• Nickelate superconductivity without rare-earth magnetism: (La,Sr)NiO${}_2$
• Superconductivity in infinite-layer nickelate La${}_{1-x}$Ca${}_x$NiO${}_2$ thin films
• The critical nature of the Ni spin state in doped NdNiO${}_2$
• 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
• Topotactic hydrogen in nickelate superconductors and akin infinite-layer oxides ABO2
• Many-body Electronic Structure of NdNiO${}_2$ and CaCuO${}_2$
• A substantial hybridization between correlated Ni-d orbital and itinerant electrons in infinite-layer nickelates
• Superconductivity in infinite-layer nickelates
• Role of $4f$ states in infinite-layer NdNiO${}_2$
• Hund's metal physics: from SrNiO${}_2$ to NdNiO${}_2$
• Orbital Selective Superconductivity in a Two-band Model of Infinite-Layer Nickelates
• Multiorbital processes rule the Nd${}_{1-x}$Sr${}_x$NiO${}_2$ normal state
• Lifshitz transition and frustration of magnetic moments in infinite-layer NdNiO${}_2$ upon hole-doping
• Materials design of dynamically stable $d^9$ layered nickelates
• Effective Hamiltonian for superconducting Ni oxides Nd${}_{1-x}$Sr${}_x$NiO${}_2$
• Structural transitions, octahedral rotations, and electronic properties of $A_3$Ni${}_2$O${}_7$ rare-earth nickelates under high pressure
• 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)
• Calculated Exchange Interactions and Sensitivity of Ni Two-Hole Spin State to Hund's Coupling in Doped NdNiO2
• Superconductivity in nickel based 112 systems
• Optical properties of the infinite-layer La${}_{1-x}$Sr${}_x$NiO${}_2$ and hidden Hund's physics
• $f$-electron and magnetic ordering effects in nickelates LaNiO${}_2$ and NdNiO${}_2$: remarkable role of the cuprate-like $3d_{x^2-y^2}$ band
• Fluctuation-frustrated flat band instabilities in NdNiO2
• Phase diagram of nickelate superconductors calculated by dynamical vertex approximation
• Electronic structure and magnetism in infinite-layer nickelates RNiO${}_2$ (R= La-Lu)
• 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${}_2$
• Electronic structure of superconducting nickelates probed by resonant photoemission spectroscopy
• Cuprate-like Electronic Structures in Infinite-Layer Nickelates with Substantial Hole Dopings
• 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
• Superconductivity in Infinite-layer Nickelates : Role of Non-zero f-ness
• Theoretical investigation of superconductivity in trilayer square-planar nickelates
• Polarity induced electronic and atomic reconstruction at NdNiO2/SrTiO3 interfaces
• Magnetic exchange coupling in cuprate-analog $d^9$ nickelates
• Dependence of DFT+DMFT Results on the Construction of the Correlated Orbitals
• Doping dependence of electronic structure of infinite-layer NdNiO2
• Correlations turn electronic structure of finite-layer nickelates upside down
• Infinite-layer nickelate superconductors: A current experimental perspective of the crystal and electronic structures
• Electronic structure and magnetic properties of higher-order layered nickelates: La${}_{n+1}$Ni${}_n$O${}_{2n+2}$ ($n=4-6$)
• Experimental Progress on the Emergent Infinite-Layer Ni-Based Superconductors
• Low Valence Nickelates: Launching the Nickel Age of Superconductivity
• Self-doping and the Mott-Kondo scenario for infinite-layer nickelate superconductors
• Strain-induced enhancement of $T_c$ in infinite-layer Pr${}_{0.8}$Sr${}_{0.2}$NiO${}_2$ films
• Correlated interface electron gas in infinite-layer nickelate versus cuprate films on SrTiO${}_3$(001)
• 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
• 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
• Metal-to-metal transition and heavy-electron state in Nd${}_4$Ni${}_3$O${}_{10-\delta }$
• Electronic structure of higher-order Ruddlesden-Popper nickelates
• Unconventional superconductivity without doping: infinite-layer nickelates under pressure
• Spin excitations in nickelate superconductors
• Microscopic Theory of Superconducting Phase Diagram in Infinite-Layer Nickelates
• Hund physics landscape of two-orbital system
• Correlated electronic structure of a quintuple-layer nickelate
• Dynamical structural instability and its implication on the physical properties of infinite-layer nickelates
• Screening in a two-band model for superconducting infinite-layer nickelate
• Many-body electronic structure of $d^{9-\delta }$ layered nickelates
• Superconductivity in the parent infinite-layer nickelate NdNiO${}_2$
• Electronic Theory for Scanning Tunneling Microscopy Spectra in Infinite-Layer Nickelate Superconductors
• Oxygen vacancy formation and electronic reconstruction in strained LaNiO${}_3$ and LaNiO${}_3$/LaAlO${}_3$ superlattices
• Electronic structure of LaNiO${}_2$ and CaCuO${}_2$ from self consistent vertex corrected GW approach
• Antiferromagnetic fluctuations and a dominant $d_{xy}$-wave pairing symmetry in nickelate-based superconductors
• Assessing the correlated electronic structure of lanthanum nickelates
• Evolution of ultra-flat band in van der Waals kagome semiconductor Pd3P2(S1-xSex)8
• Stabilization of singlet hole-doped state in infinite-layer nickelate superconductors
• Nature of the magnetic coupling in infinite-layer nickelates versus cuprates
• Magnetism in doped infinite-layer NdNiO2 studied by combined density functional theory and dynamical mean-field theory
• Two-orbital model for possible superconductivity pairing mechanism in nickelates
• Closing in on possible scenarios for infinite-layer nickelates: comparison of dynamical mean-field theory with angular-resolved photoemission spectroscopy
• Unusual Hole-doping-dependent Electronic Instability and Electron-Phonon Coupling in Infinite-layer Nickelates
• Two Distinct Charge Orders in Infinite-layer PrNiO2+δ revealed by Resonant X-ray Diffraction
• Possible structural quantum criticality tuned by rare-earth ion substitution in infinite-layer nickelates
• Observation of Electride-like $s$ States Coexisting with Correlated $d$ Electrons in NdNiO${}_2$
• Rashba spin-orbit coupling in infinite-layer nickelate films on SrTiO3(001) and KTaO3(001)
• Epitaxially strained ultrathin LaNiO${}_3$/LaAlO${}_3$ and LaNiO${}_3$/SrTiO${}_3$ superlattices: a density functional theory + $U$ study
• Giant orbital polarization of Ni${}^{2+}$ in square planar environment
• Influence of $f$ Electrons on the Electronic Band Structure of Rare-Earth Nickelates
• Fractional Fermi liquid in a generalized $t-J$ model
• Superconducting phase diagram of finite-layer nickelates Nd${}_{n+1}$Ni${}_n$O${}_{2n+2}$
• Pressure effects on the electronic structure and magnetic properties of infinite-layer nickelates
• Structural stability, electronic structure, and magnetic properties of the single-layer trilayer La3Ni2O7 polymorph
• Orbital-selective spin-triplet superconductivity in infinite-layer LaNiO${}_2$
• Emergence and tunability of Fermi-pocket and electronic instabilities in layered Nickelates
• Active learning and element embedding approach in neural networks for infinite-layer versus perovskite oxides