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 (6)

• Orbital order and possible superconductivity in LaNiO3/LaMO3 superlattices
• Origin of band gaps in 3d perovskite oxides
• Self-doped Mott insulator for parent compounds of nickelate superconductors
• Polarity-induced oxygen vacancies at LaAlO3|SrTiO3 interfaces
• Complex magnetic order in nickelate slabs
• Hole superconductivity in infinite-layer nickelates

Cited by in corpus (47)

• Nickelate superconductivity without rare-earth magnetism: (La,Sr)NiO${}_2$
• Late transition-metal oxides with infinite-layer structure: Nickelates versus cuprates
• Role of $4f$ states in infinite-layer 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
• Materials design of dynamically stable $d^9$ layered nickelates
• Structural transitions, octahedral rotations, and electronic properties of $A_3$Ni${}_2$O${}_7$ rare-earth nickelates under high pressure
• Phase diagram of nickelate superconductors calculated by dynamical vertex approximation
• Fluctuation-frustrated flat band instabilities in NdNiO2
• Dynamical Mean Field Studies of Infinite Layer Nickelates: Physics Results and Methodological Implications
• Cuprate-like Electronic Structures in Infinite-Layer Nickelates with Substantial Hole Dopings
• Polarity induced electronic and atomic reconstruction at NdNiO2/SrTiO3 interfaces
• Correlations turn electronic structure of finite-layer nickelates upside down
• Experimental Progress on the Emergent Infinite-Layer Ni-Based Superconductors
• Electronic structure and magnetic properties of higher-order layered nickelates: La${}_{n+1}$Ni${}_n$O${}_{2n+2}$ ($n=4-6$)
• Infinite-layer nickelate superconductors: A current experimental perspective of the crystal and electronic structures
• Correlated interface electron gas in infinite-layer nickelate versus cuprate films on SrTiO${}_3$(001)
• 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
• Unconventional superconductivity without doping: infinite-layer nickelates under pressure
• Electronic structure of higher-order Ruddlesden-Popper nickelates
• Microscopic Theory of Superconducting Phase Diagram in Infinite-Layer Nickelates
• Correlated electronic structure of a quintuple-layer nickelate
• Many-body electronic structure of $d^{9-\delta }$ layered nickelates
• Screening in a two-band model for superconducting infinite-layer nickelate
• Oxygen vacancy formation and electronic reconstruction in strained LaNiO${}_3$ and LaNiO${}_3$/LaAlO${}_3$ superlattices
• Superconductivity in the parent infinite-layer nickelate NdNiO${}_2$
• 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
• Two-orbital model for possible superconductivity pairing mechanism in nickelates
• 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
• Unusual Hole-doping-dependent Electronic Instability and Electron-Phonon Coupling in Infinite-layer Nickelates
• Closing in on possible scenarios for infinite-layer nickelates: comparison of dynamical mean-field theory with angular-resolved photoemission spectroscopy
• 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
• Epitaxially strained ultrathin LaNiO${}_3$/LaAlO${}_3$ and LaNiO${}_3$/SrTiO${}_3$ superlattices: a density functional theory + $U$ study
• 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)
• Influence of $f$ Electrons on the Electronic Band Structure of Rare-Earth Nickelates
• 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
• Emergence and tunability of Fermi-pocket and electronic instabilities in layered Nickelates
• Structural stability, electronic structure, and magnetic properties of the single-layer trilayer La3Ni2O7 polymorph
• Orbital-selective spin-triplet superconductivity in infinite-layer LaNiO${}_2$