We present the first ab-initio band-theory-based description of spin-compensated polarons (known as Zhang-Rice singlets) in a hole-doped cuprate, specifically one-dimensional Ca_{2+x} Y_{2-x} Cu_5 O_10. Zhang-Rice singlets are many-particle configurations relevant to the exotic behavior of hole-doped cuprates, stemming from spontaneous charge localization. They appear in our case-study material above a threshold doping, successively turning the insulating undoped antiferromagnet into a gap insulator, a singlet-rich metallic paramagnet, and finally, a singlet-saturated insulating diamagnet.
We study the electronic structure of cubic phase uranium dioxide at different volumes using a combination of density functional theory and dynamical mean-field theory. The \emph{ab initio} calculations predict an orbital-selective Mott insulator-metal transition at a moderate pressure of $\approx 45$ GPa. At this pressure the $j=5/2$ states become metallic, while the $j=7/2$ states remain insulating up to about 60 GPa. In the metallic state, we observe a rapid decrease of the 5$f$ occupation and total angular momentum with pressure. Simultaneously, the generalized Zhang-Rice state, which is of…
Using a combination of local density functional theory and cluster exact diagonalization based dynamical mean field theory, we calculate many body electronic structures of several Mott insulating oxides including undoped high T_{c} materials. The dispersions of the lowest occupied electronic states are associated with the Zhang-Rice singlets in cuprates and with doublets, triplets, quadruplets and quintets in more general cases. Our results agree with angle resolved photoemission experiments including the decrease of the spectral weight of the Zhang--Rice band as it approaches k=0.
One of the most important effects of strong electron correlation in high-Tc cuprates is the formation of Zhang-Rice singlets. By fully accounting for the quantum correlation effect of Zhang-Rice singlet formation, we show that a topological spin texture, skyrmion, is created around a Zhang-Rice singlet in the single-hole-doped CuO2 plane. The skyrmion picture provides a natural connection between the antiferromagnetic correlation and the doping concentration x.
The construction of the Zhang-Rice singlet is revisited in the light of recent understanding of high-temperature superconductors at optimal doping. A minimal local model is derived which contains the physical regime found relevant for ARPES experiments, characterized by significant direct oxygen-oxygen hopping. For the values of orbital parameters indicated by experiment, the Zhang-Rice singlet is strongly mixed with a pure oxygen singlet of the same symmetry. The destabilization of the Zhang-Rice ground state is due to the oxygen singlet having twice as large a coherence factor with respect t…
We present the first calculation of the electron-energy loss spectrum of infinite one-dimensional undoped CuO_3 chains within a multi-band Hubbard model. The results show good agreement with experimental spectra of Sr_2CuO_3. The main feature in the spectra is found to be due to the formation of Zhang-Rice singlet-like excitations. The q-dependence of these excitations is a consequence of the inner structure of the Zhang-Rice singlet. This makes the inclusion of the oxygen degrees of freedom essential for the description of the relevant excitations. We observe that no enhanced intersite Coulom…
Cuprate materials, like those hosting high temperature superconductivity, represent a famous class of materials where the correlations between the strongly entangled charges and spins produce complex phase diagrams. Several years ago the Zhang-Rice singlet was proposed as a natural quasiparticle in hole-doped cuprates. The occurance and binding energy of this quasiparticle, consisting of a pair of bound holes with antiparallel spins on the same CuO$_4$ plaquette, depends on the local electronic interactions, which are fundamental quantities for understanding the physics of the cuprates. Here, …
In cuprate superconductors doping is believed to create holes on the O-sites, which couple antiferromagnetically with holes on the Cu-sites to form the so-called Zhang-Rice singlets. Here we study a d-wave pairing state based on the Zhang-Rice singlet states. Upper and lower bounds of an off-diagonal long-range order parameter with d-wave symmetry for this state are estimated. We also introduce a concrete model with on-site Coulomb repulsion and kinds of antiferromagnetic interactions whose ground state is this d-wave pairing state.
We argue that tetragonal CuO (T-CuO) has the potential to finally settle long-standing modelling issues for cuprate physics. We compare the one-hole quasiparticle (qp) dispersion of T-CuO to that of cuprates, in the framework of the strongly-correlated ($U_{dd}\rightarrow \infty$) limit of the three-band Emery model. Unlike in CuO$_2$, magnetic frustration in T-CuO breaks the $C_4$ rotational symmetry and leads to strong deviations from the Zhang-Rice singlet picture in parts of the reciprocal space. Our results are consistent with angle-resolved photoemission spectroscopy data but in sharp co…
We formulate charge transfer model for a single doped spin ladder, relevant for the intrinsically doped plane of coupled spin ladders in Sr$_{3}$Ca$_{11}$Cu$_{24}$O$_{41}$. Assuming the presence of the experimentally observed charge order in the system we solve the model using Hartree-Fock approximation. Our results show the profound stability of the Zhang-Rice singlets with respect to other configurations of doped holes, in agreement with recent x-ray absorption measurements.
The total spectral weight \textit{S} of the emergent low-energy quasipaticles in high-temperature superconductors is explored by x-ray absorption spectroscopy. In order to examine the applicability of the Hubbard model, regimes that cover from zero doping to overdoping are investigated. In contrast to mean field theory, we found that \textit{S} deviates from linear dependence on the doping level \textit{p}. The slope of \textit{S} versus \textit{p} changes continuously throughout the whole doping range with no sign of saturation up to \textit{p} = 0.23. Therefore, the picture of Zhang-Rice sin…
In-plane, inter-carrier correlations in hole doped cuprates are investigated by ab initio multiconfiguration calculations. The dressed carriers display features that are reminiscent of both Zhang-Rice (ZR) CuO4 singlet states and Jahn-Teller polarons. The interaction between these quasiparticles is repulsive. At doping levels that are high enough, the interplay between long-range unscreened Coulomb interactions and long-range phase coherence among the O-ion half-breathing vibrations on the ZR plaquettes may lead to a strong reduction of the effective adiabatic energy barrier associated to each…
We perform first principles, multiconfiguration calculations on clusters including several CuO$_6$ octahedra and study the ground-state electron distribution and electron--lattice couplings when holes are added to the undoped $d^9 p^6$ configuration. We find that the so-called Zhang--Rice state on a single CuO$_4$ plaquette is nearly degenerate with a state whose leading configuration is of the form Cu $d^9$-- O $p^5$-- Cu $d^9$. A strong coupling between the electronic and nuclear motion gives rise to large inter-site charge transfer effects for half-breathing displacements of the oxygen ions…
Frustration from Localized Zhang-Rice States: A Unified Theory of Doping-Driven Magnetic Transitions in Cuprates
Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences（中国科学院物理研究所）；School of Physical Sciences, University of Chinese Academy of Sciences（中国科学院大学物理科学学院）；Key Laboratory of Artificial Structures and Quantum Control (Ministry of Education), School of Physics and Astronomy, Shanghai Jiao Tong University（上海交通大学物理与天文学院人工结构与量子控制教育部重点实验室）
Superconductivity found in doped NdNiO$_2$ is puzzling as two local symmetries of doped NiO$_2$ layers compete, with presumably far-reaching implications for the involved mechanism: a cuprate-like regime with Zhang-Rice singlets {\cblue is replaced by local triplet states at realistic values of charge-transfer energy, which would suggest a rather different superconductivity scenario from high-$T_c$ cuprates}. We address this competition by investigating Ni$_4$O$_8$ clusters with periodic boundary conditions in the parameter range relevant for the superconducting nickelates. With increasing val…
Yamaji effect and quantum oscillation in Yang-Rice-Zhang model of underdoped cuprates
Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences（中国科学院物理研究所）；University of Chinese Academy of Sciences（中国科学院大学）；Kavli Institute for Theoretical Sciences, University of Chinese Academy of Sciences（中国科学院大学理论科学研究所）
Based on exact diagonalization and variational cluster approximation calculations we study the relationship between charge transfer models and the corresponding single band Hubbard models. We present an explanation for the waterfall phenomenon observed in angle resolved photoemission spectroscopy (ARPES) on cuprate superconductors. The phenomenon is due to the destructive interference between the phases of the O2p orbitals belonging to a given Zhang-Rice singlet and the Bloch phases of the photohole which occurs in certain regions of k-space. It therefore may be viewed as a direct experimental…
Unrevealing local magnetic and electronic correlations in the vicinity of charge carriers is crucial in order to understand rich physical properties in correlated electron systems. Here, using high-energy optical conductivity (up to 35 eV) as a function of temperature and polarization, we observe a surprisingly strong spin polarization of the local spin singlet with enhanced ferromagnetic correlations between Cu spins near the doped holes in lightly hole-doped La$_{1.95}$Sr$_{0.05}$Cu$_{0.95}$Zn$_{0.05}$O$_{4}$. The changes of the local spin polarization manifest strongly in the temperature-de…
Visualizing the Zhang-Rice singlet, molecular orbitals and pair formation in cuprate
Tsinghua University（清华大学）；Institute of Physics, Chinese Academy of Sciences（中国科学院物理研究所）；New Cornerstone Science Laboratory（新基石科学实验室）；Frontier Science Center for Quantum Information（量子信息前沿科学中心）；Hefei National Laboratory（合肥国家实验室）
The correlated electronic structure of the infinite-layer compounds NdNiO$_2$ and SrCuO$_2$ at stoichiometry and with finite hole doping is compared. Key differences are elucidated from an advanced first-principles many-body perspective. Contrary to the charge-transfer insulating cuprate, the self-doped nickelate remains non-insulating even for large interaction strength, though the Ni-$d_{x^2-y^2}$ spectral weight is also gapped in that limit. Hybridization between Ni$(3d)$ and Nd$(5d)$ is crucial for the appearance of the self-doping band. Upon realistic hole doping, Sr$_{1-y}$CuO$_2$ shows …
X-ray absorption near edge structure (XANES), resistivity and thermoelectric power have been measured on Pr1-xCaxBa2Cu3O7. These data reveal an intriguing electronic structure in Pr-doped cuprates. The absorption peak in XANES associated with the Fehrenbacher-Rice (FR) band has been identified. The Ca-doped holes in Pr1-xCaxBa2Cu3O7 go to both the Zhang-Rice (ZR) and FR bands. Comparative studies on the related samples suggest that the FR band is partially filled and highly localized. Implications of these results on other recent experiments, such as the observation of superconductivity in PrB…
The single hole doped CuO_2 plane is studied by the O(3) non-linear σmodel and its CP^1 representation. It is argued that the spin configuration around a Zhang-Rice singlet is described by a half-skyrmion. The form of the excitation spectrum of the half-skyrmion is the same as that in the π-flux phase.
We examine the influence of Ni impurity in cuprates on the distribution of hole carriers by performing numerically exact diagonalization calculations for a model consisting of Cu3d, Ni3d, and O2p orbitals. Using realistic parameters for the system, we find that a hole is predominantly bound to O2p orbitals around the Ni impurity forming the Zhang-Rice doublet. This imposes strong restrictions on modeling Ni-substituted cuprates. We propose a resonant inelastic x-ray scattering experiment for Ni K-edge to confirm hole binding around the Ni impurity.
We use the Local Density Approximation in combination with the Dynamical Mean Field Theory to investigate intermediate energy properties of the copper oxides. We identify coherent and incoherent spectral features that results from doping a charge transfer insulator, namely quasiparticles, Zhang-Rice singlet band, and the upper and lower Hubbard bands. Angle resolving these features, we identify a \emphasize{waterfall} like feature, between the quasiparticle part and the incoherent part of the Zhang-Rice band. We investigate the assymetry between particle and hole doping. On the hole doped side…
It has been made an extention of the conventional theory based on the assumption of the well isolated Zhang-Rice singlet to be a first electron-removal state in dielectric copper oxide. One assumes the photohole has been localised on either small (pseudo)Jahn-Teller polaron or large non-adiabatic polaron enclosed one or four to five $CuO_4$ centers, respectively, with active one-center valent $(^{1}A_{1g}-{}^{1,3}E_{u})$ manifold. In the framework of the cluster model we have performed a model microscopic calculation of the ${\bf k}$-dependence of the matrix element effects and photon polariza…
We present a variational approach based on the string picture to analyze the internal structure and dispersion of spin polarons with different symmetries in an antiferromagnet. We then use this to discuss the properties of underdoped cuprate superconductor within the `doped insulator' picture. The theory explains the remnant Fermi surface for the undoped compunds, as well as hole pockets, Fermi arcs, high energy pseudogap and the the mid-infrared band in doped materials. Destructive interference between the phases of a photohole near $Γ$ and the internal phases of the Zhang Rice singlet combin…
The theoretical description of the anomalous properties of the pseudogap phase in the underdoped region of the cuprate phase diagram lags behind the progress in spectroscopic and other experiments. A phenomenological ansatz, based on analogies to the approach to Mott localization at weak coupling in lower dimensional systems, has been proposed by Yang, Rice and Zhang [Phys. Rev. B 73 (2006),174501]. This ansatz has had success in describing a range of experiments. The motivation underlying this ansatz is described and the comparisons to experiment are reviewed. Implications for a more microsco…
Raman and ARPES experiments have demonstrated that in superconducting underdoped cuprates nodal and antinodal regions are characterized by two energy scales instead of the one expected in BCS. The nodal scale decreases with underdoping while the antinodal one increases. Contrary to the behavior expected for an increasing energy scale, the antinodal Raman intensity decreases with decreasing doping. Using the Yang, Rice and Zhang (YRZ) model, we show that these features are a consequence of the non-conventional nature of the superconducting state in which superconductivity and pseudogap correlat…
A mechanism of d_{x^2-y^2}-wave superconductivity is proposed for the high-T_c cuprates based on a spin texture with non-zero topological density induced by doped holes through Zhang-Rice singlet formation. The pairing interaction arises from the magnetic Lorentz force like interaction between the holes and the spin textures. The stability of the pairing state against the vortex-vortex interaction and the Coulomb repulsion is examined. The mechanism suggests appearance of a p-wave pairing component by introducing anisotropy in the CuO_2 plane.
We investigate the anomalous metal arising by hole doping the Mott insulating state of the periodic Anderson model. Using Dynamical Mean-Field Theory we show that, as opposed to the electron-doped case, in the hole-doped regime the hybridization between localized and delocalized orbitals leads to the formation of composite quasi-particles reminiscent of the Zhang-Rice singlets. We compute the coherence temperature of this state, showing its exponentially small value at low dopings. As a consequence the weakly-doped Mott state deviates from the predictions of Fermi-liquid theory already at smal…
We calculate the properties of the two-band Hubbard model using the Dynamical Cluster Approximation. The phase diagram resembles the generic phase diagram of the cuprates, showing a strong asymmetry with respect to electron and hole doped regimes, in agreement with experiment. Asymmetric features are also seen in one-particle spectral functions and in the charge, spin and d-wave pairing susceptibility functions. We address the possible reduction of the two-band model to a low-energy single-band one, as it was suggested by Zhang and Rice. Comparing the two-band Hubbard model properties with the…
We investigate resonant inelastic X-ray scattering (RIXS) at the O $K$-edge in insulating cuprates by means of three methods: cluster perturbation theory (CPT), Hartree--Fock approximation (HFA) and exact diagonalization (ED) method. We consider the three-band Hubbard model and show the overall momentum-dependence of the Zhang--Rice singlet (ZRS) excitation and charge-transfer excitation by the CPT combining with the perturbation scheme. A comparison of the RIXS spectra calculated using CPT and HFA reveals different momentum-dependencies through the changes in the properties of the upper Hubba…
Realistic electronic-structure calculations for correlated Mott insulators are notoriously hard. Here we present an ab initio multiconfiguration scheme that adequately describes strong correlation effects involving Cu 3d and O 2p electrons in layered cuprates. In particular, the O 2p states giving rise to the Zhang-Rice band are explicitly considered. Renormalization effects due to nonlocal spin interactions are also treated consistently. We show that the dispersion of the lowest band observed in photoemission is reproduced with quantitative accuracy. Additionally, the evolution of the Fermi s…
Based on the Zhang-Rice singlet picture, it is argued that the half-skyrmion is created by the doped hole in the single hole doped high-T_c cuprates with N'eel ordering. The spin configuration around the Zhang-Rice singlet, which has the form of superposition of the two different d-orbital hole spin states, is studied within the non-linear σmodel and the CP^1 model. The spin configurations associated with each hole spin state are obtained, and we find that the superposition of these spin configuration turns out to be the half-skyrmion that is characterized by a half of the topological charge. …
We present a simpler derivation of the exact solution of a spin-polaron in a ferromagnet and generalize it to complex lattices and/or longer range exchange interactions. As a specific example, we analyze a two-dimensional MnO$_2$-like lattice (as in the ferromagnetic layers in LaMnO$_3$) and discuss the properties of the resulting spin-polaron in various regimes. At strong couplings the solution is reminiscent of the Zhang-Rice singlet, however the electronic wavefunction involved in the singlet is dependent on the momentum of the singlet, and multiple bands may appear.
Using a newly developed first-principles Wannier-states approach that takes into account large on-site Coulomb repulsion, we derive the effective low-energy interacting Hamiltonians for several prototypical high-$T_c$ superconducting cuprates. The material dependence is found to originate primarily from the different energy of the apical atom $p_z$ state. Specifically, the general properties of the low-energy hole state, namely the Zhang-Rice singlet, are significantly modified by a triplet state associated with this $p_z$ state, via additional intra-sublattice hoppings, nearest-neighbor "supe…
Both theoretical considerations and experimental data point to a more complicated nature of the valence hole states in doped cuprates than it is predicted by Zhang-Rice model. Actually, we deal with a competition of conventional hybrid Cu 3d-O 2p $b_{1g}\propto d_{x^2 -y^2}$ state and purely oxygen nonbonding state with $e_{u}x,y \propto p_{x,y}$ symmetry. The latter reveals a non-quenched Ising-like orbital moment that gives rise to a novel spinless purely oxygen scenario of the magnetic response in doped cuprates with the oxygen localized orbital magnetic moments of the order of tenths of Bo…
We describe a method for calculating the resonant inelastic X-ray scattering (RIXS) response---including the dynamics of the transient core hole---of many-body systems with non-trivial gap structure encoded in their single particle Green's function. Our approach introduces auxiliary fermions in order to obtain a form amenable to the determinant method of Benjamin et al. [PRL 112 247002 (2014)], and is applicable to systems where interactions are most strongly felt through a renormalization of the single particle propagator. As a test case we consider the Yang Rice Zhang ansatz describing cupra…
The pseudogap phase of the underdoped cuprates is the host to a variety of novel electronic phenomenon. An example is the dc-resistivity which shows metallic behaviour in the ab-plane, while the c-axis response is insulating. We apply a model, originally formulated by Yang, Rice, and Zhang, to study the resistivity in the pseudogap phase. This model is able to reproduce the qualitative features of the resistivity, including the systematic deviations from linear behaviour for the in-plane conductivity, and the insulating behaviour along the c-axis. We compare this to the predictions of the arc …
We apply the recent wavepacket formalism developed by Ossadnik to describe the origin of the short range ordered pseudogap state as the hole doping is lowered through a critical density in cuprates. We argue that the energy gain that drives this precursor state to Mott localization, follows from maximizing umklapp scattering near the Fermi energy. To this end we show how energy gaps driven by umklapp scattering can open on an appropriately chosen surface, as proposed earlier by Yang, Rice and Zhang. The key feature is that the pairing instability includes umklapp scattering, leading to an ener…
The single-particle spectral function and the density response of a two band Emery model for CuO chains is calculated for large on-site Cu repulsion U and large on-site energy difference Δ. For U>>U-Δ>>t the eigenfunctions are products of charge and spin parts, which allows analytical calculation of spectral functions in that limit. For other parameters numerical diagonalization is used. The low energy hole carriers are shown to be the one-dimensional analogs of the Zhang-Rice singlets. The validity of the one-band model is discussed. The results are relevant to the interpretation of photoemis…
The phenomenological Green's function developed in the works of Yang, Rice and Zhang has been very successful in understanding many of the anomalous superconducting properties of the deeply underdoped cuprates. It is based on considerations of the resonating valence bond spin liquid approximation and is designed to describe the underdoped regime of the cuprates. Here we emphasize the region of doping, $x$, just below the quantum critical point at which the pseudogap develops. In addition to Luttinger hole pockets centered around the nodal direction, there are electron pockets near the antinode…
We investigate charge distribution in the recently discovered high-$T_c$ superconductors, layered nickelates. With increasing value of charge-transfer energy we observe the expected crossover from the cuprate to the local triplet regime upon hole doping. We find that the $d-p$ Coulomb interaction $U_{dp}$ plays a role and makes Zhang-Rice singlets less favorable, while the amplitude of local triplets is enhanced. By investigating the effective two-band model with orbitals of $x^2-y^2$ and $s$ symmetries we show that antiferromagnetic interactions dominate for electron doping. The screened inte…
Circulating current (CC) loops within the cuprate unit cell are proposed to play a key role in the physics of the pseudogap phase. However, main experimental observations motivated by this sophisticated proposal and seemingly supporting the CC model can be explained in frames of a simple and physically clear microscopic model. We argue that instead of a well-isolated Zhang-Rice (ZR) singlet $^1A_{1g}$ the ground state of the hole center [CuO$_4$]$^{5-}$ (cluster analog of Cu$^{3+}$ ion) in cuprates should be described by a complex $^1A_{1g}$-$^{1,3}B_{2g}$-$^{1,3}E_u$ multiplet, formed by a co…
We report a comprehensive Cu $K$-edge RIXS investigation of $\rm La_{2-x}Sr_xCuO_4$ (LSCO) for 0$\leq$x$\leq$0.35, stripe-ordered $\rm La_{1.875}Ba_{0.125}CuO_4$ (LBCO), and $\rm La_{2}Cu_{0.96}Ni_{0.04}O_4$ (LCNO) crystals. The RIXS spectra measured at three high-symmetry momentum transfer (\textbf{q}) positions are compared as a function of doping and for the different dopants. The spectra in the energy range 1-6 eV can be described with three broad peaks, which evolve systematically with increased doping. The most systematic trend was observed for \textbf{q}=($π$, 0) corresponding to the zo…
We study the electronic structure of HgBa$_2$Ca$_2$Cu$_3$O$_{8+δ}$ (Hg1223 ; T$_{c}$ = 134 K) using photoemission spectroscopy (PES) and x-ray absorption spectroscopy (XAS). Resonant valence band PES across the O K-edge and Cu L-edge identify correlation satellites originating in O 2p and Cu 3d two-hole final states, respectively. Analyses using the experimental O 2p and Cu 3d partial density of states show quantitatively different on-site Coulomb energy for the Cu-site (U$_{dd}$ = 6.5$\pm$0.5 eV) and O-site (U$_{pp}$ = 1.0$\pm$0.5 eV). Cu$_{2}$O$_{7}$-cluster calculations with non-local scree…
Using a combination of X-ray absorption spectroscopy experiments with first principle calculations, we demonstrate that insulating KCuO_2 contains Cu in an unusually-high formal-3+ valence state, the ligand-to-metal (O to Cu) charge transfer energy is intriguingly negative (Delta~ -1.5 eV) and has a dominant (~60%) ligand-hole character in the ground state akin to the high Tc cuprate Zhang-Rice state. Unlike most other formal Cu^{3+} compounds, the Cu 2p XAS spectra of KCuO_2 exhibits pronounced 3d^8 (Cu^{3+}) multiplet structures, which accounts for ~40% of its ground state wave-function. Ab-…
The one-band and three-band Hubbard models which describe the electronic structure of cuprates indicate very different values of effective electronic parameters, such as the on-site Coulomb energy and the hybridization strength. In contrast, a comparison of electronic parameters of several cuprates with corresponding values from spectroscopy and scattering experiments indicates similar values in the three-band model and cluster model calculations used to simulate experimental results. The Heisenberg exchange coupling $J$ obtained by a downfolding method in terms of the three band parameters is…
We investigated the type of the carriers doped in the CuO$_2$-planes of non-superconducting Pr$_{1+x}$Ba$_{2-x}$Cu$_3$O$_7$ single crystals by nuclear magnetic resonance of Pr and chain-site Cu. The different spectra in the solid solution system show that the holes in Pr-rich crystals are localized in states similar to the ones in stoichiometric samples, that is in the $4f^2-2pπ$-hybridization band proposed by Fehrenbacher and Rice. In contrast, the spectra of crystals prepared under conditions favoring Ba-rich phases indicate the presence of holes in Zhang-Rice singlets in the CuO$_2$-plane. …
We revisit the problem of the spectra of two holes in a CuO$_{2}$ layer, modeled as a Cu-d$^{8}$ impurity with full multiplet structure coupled to a full O-2p band as an approximation to the local electronic structure of a hole doped cuprate. Unlike previous studies that treated the O band as a featureless bath, we describe it with a realistic tight binding model. While our results are in qualitative agreement with previous work, we find considerable quantitative changes when using the proper O-2p band structure. We also find (i) that only the ligand O-2p orbitals play an essential role, withi…
We study the doping driven Mott metal-insulator transition (MIT) in the periodic Anderson model set in the Mott-Hubbard regime. A striking asymmetry for electron or hole driven transitions is found. The electron doped MIT at larger U is similar to the one found in the single band Hubbard model, with a first order character due to coexistence of solutions. The hole doped MIT, in contrast, is second order and can be described as the delocalization of Zhang-Rice singlets.
