The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is able to treat both strongly correlated insulators and metals. Several interfaces between LDA and DMFT have been used, such as (N-th order) Linear Muffin Tin Orbitals or Maximally localized Wannier Functions. Such schemes are however either complex in use or additional simplifications are often performed (i.e., the atomic sphere approximation). We present an alternative implementation of LDA+DMFT, which keeps the precision of the Wannier implementation, but which is lighter. It relies on the projection of localized orbitals onto a restricted set of Kohn-Sham states to define the correlated subspace. The method is implemented within the Projector Augmented Wave (PAW) and within the Mixed Basis Pseudopotential (MBPP) frameworks. This opens the way to electronic structure calculations within LDA+DMFT for more complex structures with the precision of an all-electron method. We present an application to two correlated systems, namely SrVO3 and beta-NiS (a charge-transfer material), including ligand states in the basis-set. The results are compared to calculations done with Maximally Localized Wannier functions, and the physical features appearing in the orbitally resolved spectral functions are discussed.
The orbital magnetic moment of a Co adatom on a Pt(111) surface is calculated in good agreement with experimental data making use of the LSDA+U method. It is shown that both electron correlation induced orbital polarization and structural relaxation play essential roles in orbital moment formation. The microscopic origins of the orbital moment enhancement are discussed.
The intimate connection between antiferromagnetism and superconductivity is at the core of high-temperature superconductivity. Here, we put forward the projected BCS theory for the unification of antiferromagnetism at half filling and strongly correlated superconductivity at moderate doping. Specifically, it is shown that the projected BCS theory provides excellent trial states for the exact ground states of the $t$-$J$ model in the square lattice, generating the unified phase diagram as a continuous function of hole concentration. Precisely capturing antiferromagnetism at half filling, which …
Rich properties of systems with strongly correlated electrons, such as transition metal oxides, is largely connected with an interplay of different degrees of freedom in them: charge, spin, orbital ones, as well as crystal lattice. Specific and often very important role is played by orbital degrees of freedom. In this comment I will shortly summarize the main concepts and discuss some of the well-known manifestations of orbital degrees of freedom, but will mostly concentrate on a recent development in this field.
Orbital-lattice coupled excitation dynamics in orbitally degenerate correlated systems are examined. We present a theoretical framework, where both local vibronic excitations and superexchange-type inter-site interactions are dealt with on an equal footing. We generalize the spin-wave approximation so as to take local vibronic states into account. Present method is valid from weak to strong Jahn-Teller coupling magnitudes. Two characteristic excitation modes coexist; a low-energy dispersive mode and high-energy multi-peak mode. These are identified as a collective vibronic mode, and Flanck-Con…
Manipulating the orbital occupation of valence electrons via epitaxial strain in an effort to induce new functional properties requires considerations of how changes in the local bonding environment affect the band structure at the Fermi level. Using synchrotron radiation to measure the x-ray linear dichroism of epitaxially strained films of the correlated oxide CaFeO3, we demonstrate that the orbital polarization of the Fe valence electrons is opposite from conventional understanding. Although the energetic ordering of the Fe 3d orbitals is confirmed by multiplet ligand field theory analysis …
We present a new, non-variational orbital-optimization scheme for the Antisymmetric Product of one-reference orbital Geminal wave function. Our approach is motivated by the observation that an orbital-optimized seniority-zero configuration interaction (CI) expansion yields similar results to an orbital-optimized seniority-zero-plus-two CI expansion [J. Chem. Phys., 135, 044119 (2011)]. A numerical analysis is performed for the C$_2$, LiF and CH$_2$ molecules as well as for the symmetric stretching of hypothetical (linear) hydrogen chains. For these test cases, the proposed orbital-optimization…
We extend an approximation earlier developed by us for the single-impurity Anderson model to a full-size impurity solver for models of interacting electrons with multiple orbitals. The approximation is based on parquet equations simplified by separating small and large energy fluctuations justified in the critical region of a pole in the two-particle vertex. We show that an $l$-orbital model with most general interaction is described within this approximation by $4l^{2}\times 4l^{2}$ matrices and is Fermi liquid in the metallic phase. We explicitly calculate properties of a paramagnetic soluti…
Theory of dilution effect in orbital ordered system is presented. The $e_g$ orbital model without spin degree of freedom and the spin-orbital coupled model in a three-dimensional simple-cubic lattice are analyzed by the Monte-Carlo simulation and the cluster expansion method. In the $e_g$ orbital model without spin degree of freedom, reduction of the orbital ordering temperature due to dilution is steeper than that in the dilute magnet. This is attributed to a modification of the orbital wave-function around vacant sites. In the spin-orbital coupled model, it is found that magnetic structure i…
We introduce a spin-orbital entangled (SOE) resonating valence bond (RVB) state on a square lattice of spins-$\frac12$ and orbitals represented by pseudospins-$\frac12$. Like the standard RVB state, it is a superposition of nearest-neighbor hard-core coverings of the lattice by spin singlets, but adjacent singlets are favoured to have perpendicular orientations and, more importantly, an orientation of each singlet is entangled with orbitals' state on its two lattice sites. The SOE-RVB state can be represented by a projected entangled pair state (PEPS) with a bond dimension $D=4$. This represen…
We revisit the formulations and simulations of angular distributions in polarization-dependent core-level photoemission spectra of strongly correlated electron systems, in order to explain the recently discovered linear dichroism (LD) in the core-level photoemission of 4f-based rare-earth compounds. Owing to the selection rules for the optical process of core-level excitations, the LD originating from the anisotropic outer localized charge distributions determined by the ground-state orbital symmetry can be observed. Our simulations show that core d-level excitations are essential for the LD i…
Using resonant X-ray spectroscopies combined with density functional calculations, we find an asymmetric bi-axial strain-induced $d$-orbital response in ultra-thin films of the correlated metal LaNiO$_3$ which are not accessible in the bulk. The sign of the misfit strain governs the stability of an octahedral "breathing" distortion, which, in turn, produces an emergent charge-ordered ground state with an altered ligand-hole density and bond covalency. Control of this new mechanism opens a pathway to rational orbital engineering, providing a platform for artificially designed Mott materials.
An algorithm to find a graded Projected Entangled-Pair State representation of the ground state wave functions is developed for translationally invariant strongly correlated electronic systems on infinite-size lattices in two spatial dimensions. It is tested for the two-dimensional t-J model at and away from half filling, with truncation dimensions up to 6. We are able to locate a line of phase separation, which qualitatively agrees with the results based on the high-temperature expansions. We find that the model exhibits an extended s-wave superconductivity for J=0.4t at quarter filling. Howe…
Doping the distorted-perovskite Mott insulators LaTiO$_3$ and GdTiO$_3$ with a single SrO layer along the [001] direction gives rise to a rich correlated electronic structure. A realistic superlattice study by means of the charge self-consistent combination of density functional theory with dynamical mean-field theory reveals layer- and temperature-dependent multi-orbital metal-insulator transitions. An orbital-selective metallic layer at the interface dissolves via an orbital-polarized doped-Mott state into an orbital-ordered insulating regime beyond the two conducting TiO$_2$ layers. We find…
In order for methods combining ab initio density-functional theory and many-body techniques to become routinely used, a flexible, fast, and easy-to-use implementation is crucial. We present an implementation of a general charge self-consistent scheme based on projected localized orbitals in the projector augmented wave framework in the Vienna Ab Initio Simulation Package (VASP). We give a detailed description on how the projectors are optimally chosen and how the total energy is calculated. We benchmark our implementation in combination with dynamical mean-field theory: first we study the char…
Using the generalized Gutzwiller method we present results on the ferromagnetic behavior of extended Hubbard models with two degenerate eg orbitals. We find significant differences to results obtained from Hartree-Fock theory.
We explain how to implement, in the context of projected entangled-pair states (PEPS), the general procedure of fermionization of a tensor network introduced in [P. Corboz, G. Vidal, Phys. Rev. B 80, 165129 (2009)]. The resulting fermionic PEPS, similar to previous proposals, can be used to study the ground state of interacting fermions on a two-dimensional lattice. As in the bosonic case, the cost of simulations depends on the amount of entanglement in the ground state and not directly on the strength of interactions. The present formulation of fermionic PEPS leads to a straightforward numeri…
The question about the existence of Bogoliubov's quasiparticles in the BCS wave functions underneath Gutzwiller's projection is of importance to strongly correlated systems. We develop a method to examine the two-particle excitations of Gutzwiller-projected BCS wave functions by using the variational Monte Carlo approach. We find that the exact Gutzwiller-projected quasiparticle (GQP) dispersions are quantitatively reproduced by the Gutzwiller-projected Bogoliubov quasiparticles (GBQP) except the regions where d-wave Cooper pairing is strong. Since GQP still shows higher energy than GBQP near …
Besides magnetic and charge order, regular arrangements of orbital occupation constitute a fundamental order parameter of condensed matter physics. Even though orbital order is difficult to identify directly in experiments, its presence was firmly established in a number of strongly correlated, three-dimensional Mott insulators. Here, reporting resonant X-ray scattering experiments on the layered Van der Waals compound $1T$-TiSe$_2$, we establish the emergence of orbital order in a weakly correlated, quasi-two-dimensional material. Our experimental scattering results are consistent with first-…
The interplay of charge, spin, lattice, and orbital degrees of freedom leads to a wide range of emergent phenomena in strongly correlated systems. In heterobilayer transition metal dichalcogenide moiré systems, recent observations of Mott insulators and generalized Wigner crystals are well described by triangular lattice single-orbital Hubbard models based on K-valley derived moiré bands. Richer phase diagrams, mapped onto multi-orbital Hubbard models, are possible with hexagonal lattices in $Γ$-valley derived moiré bands and additional layer degrees of freedom. Here we report the tunable inte…
The collective behavior of correlated electrons in the VO$_2-$interface layer of LaVO$_3$/SrTiO$_3$ heterostructure is studied within a quarter-filled $t_{2g}$-orbital Hubbard model on a square lattice. We argue that the ground state is ferromagnetic driven by the double exchange mechanism, and is orbitally and charge ordered due to a confined geometry and electron correlations. The orbital and charge density waves open gaps on the entire Fermi surfaces of all orbitals. The theory explains the observed insulating behavior of the $p$-type interface between LaVO$_3$ and SrTiO$_3$.
A new scheme of the iterative perturbation theory is proposed for the strongly correlated electron systems with orbital degeneracy. The method is based on the modified self-energy of Yeyati, et al. which interpolates between the weak and the strong correlation limits, but a much simpler scheme is proposed which is useful in the case of the strong correlation with orbital degeneracy. It will be also useful in the study of the electronic structures combined with the band calculations.
The local structure of NaTiSi$_{2}$O$_{6}$ is examined across its Ti-dimerization orbital-assisted Peierls transition at 210 K. An atomic pair distribution function approach evidences local symmetry breaking preexisting far above the transition. The analysis unravels that on warming the dimers evolve into a short range orbital degeneracy lifted (ODL) state of dual orbital character, persisting up to at least 490 K. The ODL state is correlated over the length scale spanning $\sim$6 sites of the Ti zigzag chains. Results imply that the ODL phenomenology extends to strongly correlated electron sy…
In this work, we use the thermodynamically consistent and conserving self-energy embedding theory (SEET) to study the spectra of the prototypical undistorted cubic perovskites SrVO$_3$ and SrMnO$_3$. In the strongly correlated metallic SrVO$_3$ we find that the usual attribution of the satellite peaks at -1.8eV to Hund or Hubbard physics in the $t_{2g}$ orbitals is inconsistent with our calculations. In the strongly correlated insulator SrMnO$_3$ we recover insulating behavior due to a feedback effect between the strongly correlated orbitals and the weakly correlated environment. Our calculati…
Soft and hard x-ray orbital-resolved photoemission study of a strongly correlated Cd-Ce quasicrystal approximant
Julius-Maximilians-Universität Würzburg（维尔茨堡大学）；The University of Osaka（大阪大学）；RIKEN SPring-8 Center（理化学研究所SPring-8中心）；Institute for Open and Transdisciplinary Research Initiatives, The University of Osaka（大阪大学开放与跨学科研究倡议研究院）
The sensitivity of Density Functional Theory plus Dynamical Mean Field Theory calculations to different constructions of the correlated orbitals is investigated via a detailed comparison of results obtained for the quantum material NdNiO$_2$ using different Wannier and projector methods to define the correlation problem. Using the same interaction parameters we find that the different methods produce different results for the orbital and band basis mass enhancements and for the orbital occupancies, with differing implications regarding the importance of multiorbital effects and charge transfer…
Spectra of one-electron and collective excitations in narrow-band ferromagnets with unquenched orbital moments are calculated in various theoretical models. The interaction of spin and orbital excitations with conduction electrons results in the damping of the former which, however, turns out to be rather small; therefore, apart from usual spin waves, well-defined orbitons can exist. Non-quasiparticle states occur in the electron energy spectrum near the Fermi energy due to this interaction. The criteria of stability of the saturated spin and orbital ferromagnetic ordering are considered. Poss…
We report results of the study of the recently discovered magnetic resonance in the orbitally ordered phase of CeB6 (the orbital ordering resonance) in a wide frequency range 44-360 GHz. It is found that the g-factor for this resonance increases with frequency from g(44 GHz)~1.55 to g(>250 GHz)~1.7. In addition to the orbital ordering resonance for the frequencies exceeding 200 GHz a new magnetic resonance with the g-factor 1.2-1.3 is detected.
We investigate the metal-insulator Mott transition in a generalized version of the periodic Anderson model, in which a band of itinerant electrons is hybridrized with a narrow and strongly correlated band. Using dynamical mean-field theory, we show that the precondition for a Mott transition is an integer total filling of the two bands, while for an integer constant occupation of the correlated band the system remains a correlated metal at arbitrary large interaction strength. We picture the transition at a non-integer filling of the correlated orbital as the Mott localization of the singlet s…
Microscopic models of electronic subsystems with orbital degeneracy of energy states and non-diagonal matrix elements of electron interactions (correlated hopping) are considered within the configuration-operator approach. Equations for arbitrary-temperature numerical calculation of the doublon concentration for the integer band filling $n=1$ at different forms of the model density of states are derived. The energy spectra obtained within the Green function method are discussed with special emphasis on the role of correlated hopping in transition from itinerant to localized behavior observed i…
Flat band moiré superlattices have recently emerged as unique platforms for investigating the interplay between strong electronic correlations, nontrivial band topology, and multiple isospin 'flavor' symmetries. Twisted monolayer-bilayer graphene (tMBG) is an especially rich system owing to its low crystal symmetry and the tunability of its bandwidth and topology with an external electric field. Here, we find that orbital magnetism is abundant within the correlated phase diagram of tMBG, giving rise to the anomalous Hall effect (AHE) in correlated metallic states nearby most odd integer fillin…
We perform a theoretical study of the effects of electronic correlations on the superconducting gap structure of multi-band superconductors. In particular, by comparing standard RPA-based spin-fluctuation mediated gap structures to those obtained within the FLEX formalism for an iron-based superconductor, we obtain directly the feedback effects from electron-electron interactions on the momentum-space gap structure. We show how self-energy effects can lead to an orbital inversion of the orbital-resolved spin susceptibility, and thereby invert the hierarchy of the most important orbitals channe…
The determination of renormalized parameters in model Hamiltonians is discussed. A simple model of a 3d compound is studied, and it is shown how higher states can be projected out, resulting in a simpler model with renormalized parameters. This is applied to the calculation of effective Coulomb integrals for 3d and 4f compounds. Effects left out in this approach are discussed. We then focus on fullerides and compare theoretical and experimental data for the Coulomb interaction and the electron-phonon strength.
Mott metal-insulator transitions in an M-fold orbitally degenerate Hubbard model are studied by means of a generalization of the linearized dynamical mean-field theory. The method allows for an efficient and reliable determination of the critical interaction U_c for any integer filling n and different M at zero temperature. For half-filling a linear dependence of U_c on M is found. Inclusion of the (full) Hund's rule exchange J results in a strong reduction of U_c. The transition turns out to change qualitatively from continuous for J=0 to discontinuous for any finite J.
The pairing mechanism in A$_3$C$_{60}$ is investigated by studying the properties of a three-orbital Hubbard model with antiferromagnetic Hund coupling in the normal and superconducting phase. Local orbital fluctuations are shown to be substantially enhanced in the superconducting state, with a fluctuation energy scale that matches the low-energy peak in the spectral weight of the order parameter. Our results demonstrate that local orbital fluctuations provide the pairing glue in strongly correlated fulleride superconductors and support the spin/orbital freezing theory of unconventional superc…
The discovery of unconventional superconductivity in hole doped NdNiO2, similar to CaCuO2, has received enormous attention. However, different from CaCuO2, RNiO2 (R = Nd, La) has itinerant electrons in the rare-earth spacer layer. Previous studies show that the hybridization between Ni-dx2-y2 and rare-earth-d orbitals is very weak and thus RNiO2 is still a promising analog of CaCuO2. Here, we perform first-principles calculations to show that the hybridization between Ni-dx2-y2 orbital and itinerant electrons in RNiO2 is substantially stronger than previously thought. The dominant hybridizatio…
Different types of order are discussed in the context of strongly correlated transition metal oxides, involving pure compounds and $3d^{3}-4d^{4}$ and $3d^{2}-4d^{4}$ hybrids. Apart from standard, long-range spin and orbital orders we observe also exotic non-colinear spin patterns. Such patters can arise in presence of atomic spin-orbit coupling, which is a typical case, or due to spin-orbital entanglement at the bonds in its absence, being much less trivial. Within a special interacting one-dimensional spin-orbital model it is also possible to find a rigorous topological magnetic order in a g…
We employ the multi-orbital dynamical mean-field theory to examine the ground state of a three-orbital Hubbard model with a relativistic spin-orbit coupling (SOC) at four electrons per site. We demonstrate that the interplay between the strong electron correlations and the SOC induces a Van Vleck-type nonmagnetic insulator and its magnetic exciton condensation. We also find in the moderate electron correlation regime that the SOC induces another type of a nonmagnetic excitonic insulator, in addition to a relativistic band insulator. The characteristic features among these insulators are manife…
We argue that, at low temperatures and well into the ferromagnetic phase, the physics of the manganase perovskites may be characterized by a correlated metallic state near a metal insulator transition where the orbital degrees of freedom play a main role. This follows from the observation that a two-band degenerate Hubbard model under a strong magnetic field can be mapped onto a para-orbital single band model. We solve the model numerically using the quantum Monte Carlo technique within a dynamical mean field theory which is exact in the limit of large lattice connectivity. We argue that the p…
An infinite projected entangled-pair state (iPEPS) is a variational tensor network ansatz for 2D wave functions in the thermodynamic limit where the accuracy can be systematically controlled by the bond dimension $D$. We show that for the doped Hubbard model in the strongly correlated regime ($U/t=8$, $n=0.875$) iPEPS yields lower variational energies than state-of-the-art variational methods in the large 2D limit, which demonstrates the competitiveness of the method. In order to obtain an accurate estimate of the energy in the exact infinite $D$ limit we introduce and test an extrapolation te…
The effects of electronic correlations and orbital degeneracy on thermoelectric properties are studied within the context of multi-orbital Hubbard models on different lattices. We use dynamical mean field theory with iterative perturbation theory as a solver to calculate the self-energy of the models in wide range of interaction strengths. The Seebeck coefficient, which measures the voltage drop in response to a temperature gradient across the system, shows a non-monotonic behavior with temperatures in the presence of strong correlations. This anomalous behavior is associated with a crossover …
We show that spin-orbit coupling (SOC) plays Janus-faced roles on the orbitally-selective Mott transitions in a three-orbital Hubbard model with crystal field splitting at a specific filling of $2/3$, which is a minimal Hamiltonian for ruthenates. While the SOC favors metallic state due to enhancement of orbital hybridization at smaller on-site Coulomb repulsions, it stabilizes the Mott insulating state ascribed to lifting of orbital degeneracies and enhancement of band polarizations at larger electronic interaction. Moreover, an orbitally-selective non-Fermi liquid (OSnFL), where breakdown an…
This preprint has been withdrawn, as the evidence for persistent currents found with the "infinite-size" DMRG algorithm has not been reproduced with the (presumably more accurate) "finite-size" version of the algorithm (M. Troyer and U. Schollwoeck, private communiation). A much clearer example of long-range order in orbital currents is presented in: J. O. Fjaerestad and J. B. Marston, ``Staggered Orbital Currents in the Half-Filled Two-Leg Ladder,'' cond-mat/0107094.
We show that the strongly correlated 4f-orbital symmetry of the ground state is revealed by linear dichroism in core-level photoemission spectra as we have discovered for YbRh2Si2 and YbCu2Si2. Theoretical analysis tells us that the linear dichroism reflects the anisotropic charge distributions resulting from crystalline electric field. We have successfully determined the ground-state 4f symmetry for both compounds from the polarization-dependent angle-resolved core-level spectra at a low temperature well below the first excitation energy. The excited-state symmetry is also probed by temperatu…
In the present paper we propose a doubly orbitally degenerate narrow-band model with correlated hopping. The peculiarity of the model is taking into account the matrix element of electron-electron interaction which describes intersite hoppings of electrons. In particular, this leads to the concentration dependence of the effective hopping integral. The cases of the strong and weak Hund's coupling are considered. By means of a generalized mean-field approximation the single-particle Green function and quasiparticle energy spectrum are calculated. Metal-insulator transition is studied in the mod…
Spin-orbit coupling introduces chirality into electronic structure. This can have profound effects on the magnetization induced by orbital motion of electrons. Here we derive a formula for the orbital magnetization of interacting electrons in terms of the full Green's function and vertex functions. The formula is applied within dynamical mean-field theory to the Kane-Mele-Hubbard model that allows both topological and trivial insulating phases. We study the insulating and metallic phases in the presence of an exchange magnetic field. In the presence of interactions, the orbital magnetization o…
We present a microscopic description of molecular magnets by the multi-orbital Hubbard model, which includes the correlated hopping term, i.e. the dependence of electron hopping amplitude between orbitals on the degree of their occupancy. In the limit of large Coulomb on-site interaction, we derived the spin Hamiltonian using the perturbation theory. The magnetic coupling constant between two ions we determined in two different ways: a)from the expression obtained in the perturbation calculus and b)from the analysis of distances between the lowest levels of the energy spectrum obtained by the …
We examine the orbital and magnetic order of the two orbital Hubbard model within dynamical mean field theory. The model describes the low energy physics of a partially filled $e_g$-band as can be found in some transition metal compounds. The model shows antiferromagnetic as well as ferromagnetic phases. For stabilizing ferromagnetism we find that Hund's coupling is particularly important. Quarter filling represents a very special situation in the phase diagram, where the coupling of spin, charge, and orbital degrees of freedom are involved. Exactly at quarter filling we find a metal insulator…
We present a comprehensive study of a one-dimensional two-orbital model at and below quarter-filling that realizes a number of unconventional phases. In particular, we find an excitonic density wave in which excitons quasi-condense with finite center of mass momentum and an order parameter that changes phase with wave-vector $Q$. In this phase, excitons behave as hard-core bosons without charge order. In addition, excitons can pair to form bi-excitons in a state that is close to a charge density-wave instability. When pairing dominates over the inter-orbital repulsion, we encounter a regime in…
A new approach for calculations of Dzyaloshinskii-Moriya interactions in molecules and crystals is proposed. It is based on the exact perturbation expansion of total energy of weak ferromagnets in the canting angle with the only assumption of local Hubbard-type interactions. This scheme leads to a simple and transparent analytical expression for Dzyaloshinskii-Moriya vector with a natural separation into spin and orbital contributions. The main problem was transferred to calculations of effective tight-binding parameters in the properly chosen basis including spin-orbit coupling. Test calculat…
Transformation of Coulomb interaction terms to the pseudo-orbital basis constituted by $J=1/2$ and $3/2$ states arising from spin-orbit coupling provides a versatile tool. This formalism is applied to investigate magnetic anisotropy effects on low-energy spin-wave excitations as well as high-energy spin-orbit exciton modes in $\rm Sr_2 Ir O_4$. The Hund's coupling term explictly yields easy-plane anisotropy, resulting in gapless (in-plane) and gapped (out-of-plane) modes, in agreement with recent resonant inelastic x-ray scattering (RIXS) measurements. The collective mode of inter-orbital, spi…
We apply local orbital basis density functional theory (using SIESTA) coupled with a mapping to the Anderson impurity model to estimate the Coulomb assisted or correlated hybridization between transition metal d-orbitals and ligand sp-orbitals for a number of molecular complexes. We find remarkably high values which can have several physical implications including: (i) renormalization of effective single band or multiband Hubbard model parameters for the cuprates and, potentially, elemental iron, and (ii) spin polarizing molecular transistors.
Motivated by the recent experimental discovery of superconductivity in the infinite-layer nickelate Nd0.8Sr0.2NiO2 [Li et al., Nature 572, 624 (2019)], we study how the correlated Ni 3dx2-y2 electrons in the NiO2 layer interact with the electrons in the Nd layer. We show that three orbitals are necessary to represent the electronic structure around the Fermi level: Ni 3dx2-y2, Nd 5d3z2-r2, and a bonding orbital made from an interstitial s orbital in the Nd layer and the Nd 5dxy orbital. By constructing a three-orbital model for these states, we find that the hybridization between the Ni 3dx2-y…
