High-temperature copper oxide superconductors (cuprates) display unconventional physics when they are lightly doped whereas the standard theory of metals prevails in the opposite regime. For example, the thermoelectric power, that is the voltage that develops across a sample in response to a temperature gradient, changes sign abruptly near optimal doping in a wide class of cuprates, a stark departure from the standard theory of metals in which the thermopower vanishes only when one electron exists per site. We show that this effect arises from proximity to a state in which particle-hole symmetry is dynamically generated. The operative mechanism is dynamical spectral weight transfer from states that lie at least 2eV away from the chemical potential. We show that the sign change is reproduced quantitatively within the Hubbard model for moderate values of the on-site repulsion, $U$. For sufficiently large values of on-site repulsion, for example, $U=20t$, ($t$ the hopping matrix element), dynamical spectral weight transfer attenuates and our calculated results for the thermopower are in prefect agreement with exact atomic limit. The emergent particle-hole symmetry close to optimal doping points to pairing in the cuprates being driven by high-energy electronic states.
The c-axis charge dynamics of copper oxide materials in the underdoped and optimally doped regimes has been studied by considering the incoherent interlayer hopping. It is shown that the c-axis charge dynamics for the chain copper oxide materials is mainly governed by the scattering from the in-plane fluctuation, and the c-axis charge dynamics for the no-chain copper oxide materials is dominated by the scattering from the in-plane fluctuation incorporating with the interlayer disorder, which would be suppressed when the holon pseudogap opens at low temperatures and lower doping levels, leading…
Single-crystal neutron diffraction has been used to determine the incommensurate magnetic structure of NaCu2O2, a compound built up of chains of edge-sharing CuO4 plaquettes. Magnetic structures compatible with the lattice symmetry were identified by a group-theoretical analysis, and their magnetic structure factors were compared to the experimentally observed Bragg intensities. In conjunction with other experimental data, this analysis yields an elliptical helix structure in which both the helicity and the polarization plane alternate among copper-oxide chains. This magnetic ground state is d…
The momentum and doping dependence of the electron spectrum of copper oxide materials in the underdoped regime is studied within the t-J model. It is shown that the pseudogap opens near ($π$,0) point in the Brillouin zone, and the electron dispersion exhibits the flat band around ($π$,0), which are consistent with the experiments.
It has long been argued that the minimal model to describe the low-energy physics of the high-Tc superconducting cuprates must include copper states of other symmetries besides the canonical x2-y2 one, in particular the z2 orbital. Experimental and theoretical estimates of the energy splitting of these states vary widely. With a novel ab initio quantum chemical computational scheme we determine these energies for a range of copper-oxides and -oxyclorides, determine trends with the apical Cu-ligand distances and find excellent agreement with recent Resonant Inelastic X-ray Scattering measuremen…
A variety of copper tellurium oxide minerals are known, and many of them exhibit either unusual forms of magnetism, or potentially novel spin liquid behavior. Here, I review a number of the more interesting materials with a focus on their crystalline symmetry and, if known, the nature of their magnetism. Many of these exist (so far) in mineral form only, and most have yet to have their magnetic properties studied. This means a largely unexplored space of materials awaits our exploration.
Recently the superconductivity has been reported in the copper oxides (Sr,Ca)$_{14}$Cu$_{24}$O$_{41}$ with ladders and edge-sharing chains under pressure. In order to understand the mechanism of the superconductivity, it is crucial to clarify the distribution of self-doped holes. From the analysis of the optical conductivity by ionic model and exact diagonalization method, we confirm that with substituting Ca for Sr, the self-doped holes are transferred from the chains to the ladders. We also examine the electronic states of edge-sharing chain in a variety of copper oxides, and derive the effe…
Within the fermion-spin theory, the physical properties of the electron pairing state in the copper oxide materials are discussed. According to the common form of the electron Cooper pair, it is shown that there is a coexistence of the electron Cooper pair and magnetic short-range correlation, and hence the antiferromagnetic short-range correlation can persist into the superconducting state. Moreover, the mean-field results indicate that the electron pairing state originating from the pure magnetic interaction in the two-dimensional t-J model is the local state, and then does not reveal the tr…
Averievite, Cu$_5$V$_2$O$_{10}$(CsCl), is an oxide mineral composed of Cu$^{2+}$ kagome layers sandwiched by Cu$^{2+}$-V$^{5+}$ honeycomb layers. We have synthesized this oxide and investigated its properties from ab initio calculations along with susceptibility and specific heat measurements. The data indicate a Curie-Weiss temperature of 185 K as well as long-range magnetic order at 24 K due to the significant interlayer coupling from the honeycomb copper ions. This order is suppressed by substituting these coppers by isoelectronic zinc, suggesting that Zn-substituted averievite is a promisi…
Within the t-J model, the c-axis charge dynamics of the copper oxide materials in the underdoped and optimally doped regimes is studied by considering the incoherent interlayer hopping. It is shown that the c-axis charge dynamics is mainly governed by the scattering from the in-plane fluctuation. In the optimally doped regime, the c-axis resistivity is a linear in temperatures, and shows the metallic-like behavior for all temperatures, while the c-axis resistivity in the underdoped regime is characterized by a crossover from the high temperature metallic-like behavior to the low temperature se…
We study cuprates within Dynamical Cluster Approximation and find the pseudogap displays an isotope effect of the same sign as observed experimentally. Notwithstanding the non-phononic origin of the pseudogap the interplay between electronic repulsion and retarded phonon-mediated attraction gives rise to an isotope dependence of the antinodal spectra. Due to the strong momentum differentiation, such interplay is highly non-trivial and leads to the simultaneous presence of heavier quasiparticles along the nodal direction. We predict an isotope effect in electron-doped materials.
We use the Local Density Approximation in combination with the Dynamical Mean Field Theory to carry out a comparative investigation of a typical electron doped and a typical hole doped copper oxide, NCCO and LSCO respectively. The parent compounds of both materials are strongly correlated electron systems in the vicinity of the metal to charge transfer insulator transition. In NCCO the magnetic long range order is essential to open a charge transfer gap, while Mott physics is responsible for the gap in LSCO. We highlights the role of the apical oxygens in determining the strength of the correl…
High temperature copper-oxide-based superconductivity is obtained by adding carriers to insulating "parent compounds". It is widely believed the parent compounds are "Mott" insulators, in which the lack of conduction arises from anomalously strong electron-electron repulsion, and that the unusual properties of Mott insulators are responsible for high temperature superconductivity. This paper presents a comparison of optical conductivity measurements and theoretical calculations which challenges this belief. The analysis indicates that the correlation strength in the cuprates is not as strong a…
We report empirical comparisons of Cu K-edge indirect resonant inelastic x-ray scattering (RIXS) spectra, taken at the Brillouin zone center, with optical dielectric loss functions measured in a number of copper oxides. The RIXS data are obtained for Bi$_2$CuO$_4$, CuGeO$_3$, Sr$_2$Cu$_3$O$_4$Cl$_2$, La$_2$CuO$_4$, and Sr$_2$CuO$_2$Cl$_2$, and analyzed by considering both incident and scattered photon resonances. An incident-energy-independent response function is then extracted. The dielectric loss functions, measured with spectroscopic ellipsometry, agree well with this RIXS response, especi…
We have investigated the spin dynamics in the strongly correlated chain copper oxide SrCuO$_2$ for energies up to $\gtrsim 0.6$ eV using inelastic neutron scattering. We observe an acoustic band of magnetic excitations which is well described by the "Muller-ansatz" for the two-spinon continuum in the S=1/2 antiferromagnetic Heisenberg spin chain. The lower boundary of the continuum extends up to $\approx 360$ meV, which corresponds to an exchange constant $J = 226(12)$ meV. Our finding that an effective Heisenberg spin Hamlitonian adequately describes the spin sector of this 1D electron system…
The magnetic response expected from a state characterized by rotating antiferromagnetism in a neutron-scattering experiment is calculated. We predict the occurrence of a peak at the frequency of the rotation of the rotating antiferromagnetic order parameter. The doping dependence of this frequency is very similar to that of the frequency of the magnetic resonance observed in the neutron-scattering experiments for the hole-doped high-$T_C$ cuprates. This leads us to propose the rotating antiferromagnetism as a possible mechanism for this magnetic resonance. We conclude that while the magnitude …
Here we report the first angle-resolved photoemission measurement on nearly optimally-doped multi-layer Tl-based superconducting cuprates (Tl-2212 and Tl-1223) and a comparison study to single layer (Tl-2201) compound. A "kink" in the band dispersion is found in all three compounds but exhibits different momentum dependence for the single layer and multi-layer compounds, reminiscent to that of Bi-based cuprates. This layer number dependent renormalization effect strongly implies that the spin resonance mode is unlikely responsible for the dramatic renormalization effect near the antinodal regi…
We demonstrate the utility of point group representation theory for symmetry analysis in resonant inelastic x-ray scattering. From its polarization-dependence, we show that a 5 eV inelastic feature in Sr2CuO2Cl2 has pure B1g symmetry and assign it to a transition in the cell-perturbation calculations of Simon, et. al. [Phys. Rev. B., 54, R3780 (1996)]. We discuss how Raman selection rules are broken at nonzero momentum transfer and how this can also act as a probe of wave function symmetry.
We show that if the excitations which become gapless at a quantum critical point also carry the electrical current, then a resistivity linear in temperature, as is observed in the copper-oxide high-temperature superconductors, obtains only if the dynamical exponent, $z$, satisfies the unphysical constraint, $z<0$. At fault here is the universal scaling hypothesis that, at a continuous phase transition, the only relevant length scale is the correlation length. Consequently, either the electrical current in the normal state of the cuprates is carried by degrees of freedom which do not undergo a …
We investigate parametrizations required to reproduce observed Fermi surfaces of overdoped and slightly underdoped LSCO in two different models. One is the standard three-band saddle-point slave boson (SB). The other is a model of CuO4 `molecules' randomly tiled in the plane, emphasizing the distinction between the local overlap, always the full (bare) one, and the effective overlap, connected with the reduced bandwidth due to the random tiling (RT). We conclude this distinction is physically significant for underdoped, but not for overdoped LSCO. This is consistent with the observed open Ferm…
Based on the t-J model and the self-consistent Born approximation, the damping of quasiparticle hole states near the Fermi surface is calculated in a low doping regime. Renormalization of spin-wave excitations due to hole doping is taken into account. The damping is shown to be described by a familiar form $\text{Im}Σ({\bf k}^{\prime},ε)\propto (ε^{2}/ ε_{F})\ln(ε/ ε_{F})$ characteristic of the 2-dimensional Fermi liquid, in contrast with the earlier statement reported by Li and Gong [Phys. Rev. B {\bf 51}, 6343 (1995)] on the marginal Fermi liquid behavior of quasiholes.
We report resonant inelastic x-ray measurements of insulating La$_2$CuO$_4$ and Sr$_2$CuO$_2$Cl$_2$ taken with the incident energy tuned near the Cu K absorption edge. We show that the spectra are well described in a shakeup picture in 3rd order perturbation theory which exhibits both incoming and outgoing resonances, and demonstrate how to extract a spectral function from the raw data. We conclude by showing {\bf q}-dependent measurements of the charge transfer gap.
We study superconductivity in multilayer copper oxides, in the frame of a realistic microscopic formulation. Solving the full temperature dependent BCS gap equations, we obtain a maximum in the transition temperature Tc for M=3 or 4 CuO2 layers in the unit cell for appropriate values of the interlayer tunneling (negative pair tunneling), and via the consideration of the doping imbalance between the inner and outer layers. This is the ubiquitous experimental result for Ca intercalated copper oxides, as opposed to other intercalating elements. Further, using a restricted set of parameters, we ob…
Neutron diffraction has been used to determine the magnetic structure of Na$_8$Cu$_5$O$_{10}$, a stoichiometric compound containing chains based on edge-sharing CuO$_4$ plaquettes. The chains are doped with 2/5 hole per Cu site and exhibit long-range commensurate charge order with an onset well above room temperature. Below $T_N = 23$ K, the neutron data indicate long-range collinear magnetic order with a spin density modulation whose propagation vector is commensurate along and incommensurate perpendicular to the chains. Competing interchain exchange interactions are discussed as a possible o…
The structure of the joint phase diagram demonstrating high-$T_c$ superconductivity of copper oxides is studied on the basis of the theory of interaction-induced flat bands. Prerequisites of an associated topological rearrangement of the Landau state are established, and related non-Fermi-liquid (NFL) behavior of the normal states of cuprates is investigated. We focus on manifestations of this behavior in the electrical resistivity $ρ(T)$, especially the observed gradual crossover from normal-state $T$-linear behavior $ρ(T,x)=A_1(x)T$ at doping $x$ below the critical value $x_c^h$ for terminat…
The standard theory of metals, Fermi liquid theory, hinges on the key assumption that although the electrons interact, the low-energy excitation spectrum stands in a one-to-one correspondence with that of a non-interacting system. In the normal state of the copper-oxide high-temperature superconductors, drastic deviations from the Fermi liquid picture obtain, highlighted by a pseudogap, broad spectral features and $T-$ linear resistivity. This article focuses on the series of experiments on the copper-oxide superconductors which reveal that the number of low-energy addition states per electron…
The anomalous momentum and doping dependence of the electron spectral function and electron dispersion for copper oxide materials in the underdoped regime are studied within the t-J model. It is shown that the electron spectrum is changed with dopings, and the electron dispersion exhibits a flat band around ($π$,0) point in the Brillouin zone, which leads to the normal-state pseudogap formation. The theoretical results are consistent with the experiments and numerical simulations.
The role of the anti-bonding state in the electron correlations in Copper Oxide HTSC is analyzed. Then the t-J Hamiltonian is used to establish the formation of the charge stripes in underdoped oxides. It is proposed that these stripes make up the boundaries between the two degenerate anti-ferromagnetic (AFM) states, and that they are a key factor in switching between these states. We also provide a theoretical expression for the charge driven AFM magnons that have been observed by Neutron scattering experiments. Finally, the double correlation theory is applied to the stripe phase of holes to…
Holes doped within the square CuO2 network specific to the cuprate superconducting materials have oxygen 2p character. We investigate the basic properties of such oxygen holes by wavefunction-based quantum chemical calculations on large embedded clusters. We find that a 2p hole induces ferromagnetic correlations among the nearest-neighbor Cu 3d spins. When moving through the antiferromagnetic background the hole must bring along this spin polarization cloud at nearby Cu sites, which gives rise to a substantial reduction of the effective hopping parameters. Such interactions can explain the rel…
We report susceptibility, specific heat, and neutron diffraction measurements on NaCu$_2$O$_2$, a spin-1/2 chain compound isostructural to LiCu$_2$O$_2$, which has been extensively investigated. Below 13 K, we find a long-range ordered, incommensurate magnetic helix state with a propagation vector similar to that of LiCu$_2$O$_2$. In contrast to the Li analogue, substitutional disorder is negligible in NaCu$_2$O$_2$. We can thus rule out that the helix is induced by impurities, as was claimed on the basis of prior work on LiCu$_2$O$_2$. A spin Hamiltonian with frustrated longer-range exchange …
A consistent description of low-energy charge and spin responses of the insulating Sr_2CuO_2Cl_2 lamellar system is found in the framework of a one-band Hubbard model which besides $U$ includes hoppings up to 3^{rd} nearest-neighbors. By combining mean-field calculations, exact diagonalization (ED) results, and Quantum Monte Carlo simulations (QMC), we analyze both charge and spin degrees of freedom responses as observed by optical conductivity, ARPES, Raman and inelastic neutron scattering experiments. Within this effective model, long-range hopping processes flatten the quasiparticle band ar…
We report nuclear magnetic resonance studies on the low-doped n-type copper-oxide Pr_{0.91}LaCe_{0.09}CuO_{4-y} (T_c=24 K) in the superconducting state and in the normal state uncovered by the application of a strong magnetic field. We find that when the superconductivity is removed, the underlying ground state is the Fermi liquid state. This result is at variance with that inferred from previous thermal conductivity measurement and contrast with that in p-type copper-oxides with a similar doping level where high-T_c superconductivity sets in within the pseudogap phase. The data in the superco…
Present work demonstrates the formation of spin-orbital polarons in electron doped copper oxides, that arise due to doping-induced polarisation of the oxygen orbitals in the CuO$_2$ planes. The concept of such polarons is fundamentally different from previous interpretations. The novel aspect of spin-orbit polarons is best described by electrons becoming self-trapped in one-dimensional channels created by polarisation of the oxygen orbitals. The one-dimensional channels form elongated filaments with two possible orientations, along the diagonals of the elementary CuO$_2$ square plaquette. As t…
The relaxation function theory for a doped two-dimensional Heisenberg antiferromagnetic system in the paramagnetic state for all wave vectors through the Brillouin zone is presented in view of low frequency response of high-$T_c$ copper oxide superconductors. We deduced the regions of long lifetime [$T \lesssim 400(1-4x)$ K] and "overdamped" [$T \gtrsim 700(1-4x)$ K] paramagnonlike excitations in the temperature ($T$)-doping index ($x$) phase diagram from plane oxygen nuclear spin-lattice relaxation rate $^{17}(1/T_1)$ data in up to optimally doped La$_{2-x}$Sr$_{x}$CuO$_{4}$ thus providing th…
To compare the superconductivity in strongly correlated electron systems with the antiferromagnetic fluctuations in the copper oxides and with the ferromagnetic fluctuations in Sr_2RuO_4 a t-J-I model is proposed. The antiferromagnetic coupling J results in the superconducting state of d_{x^2-y^2} symmetry and the ferromagnetic coupling constant I results in the spin-triplet p-type state. The difference in the gap anisotropies provides the large difference in T_c values, for the typical values of the coupling constants: T_c of order of 1K for the ruthenate and T_c of order of 100K for the cupr…
Within the t-J model, the charge dynamics of copper oxide materials in the underdoped regime is studied based on the fermion-spin theory. It is shown that both in-plane charge dynamics and c-axis charge dynamics are mainly governed by the scattering from the in-plane fluctuation, which would be suppressed when the holon pseudogap opens at low temperatures, leading to the temperature linear to the nonlinear range in the in-plane resistivity and crossovers to the semiconducting-like range in the c-axis resistivity.
We use the results of first-principles electronic structure calculations and a strong coupling perturbation approach, together with general theoretical arguments, to illustrate the differences in super-exchange interactions between the copper-oxides and iron-pnictides. We show that the two magnetic ground states can be understood in a simple manner within the same theoretical foundation. Contrary to the emerging view that magnetic order in the iron-pnictides is of itinerant nature, we argue that the observed magnetic moment is small because of frustration introduced by the electrons of the Fe …
Recent neutron diffraction studies have yielded evidence that, in a particular cuprate family, holes doped into the CuO(2) planes segregate into stripes that separate antiferromagnetic domains. Here it is shown that such a picture provides a quantitatively consistent interpretation of the spin fluctuations measured by neutron scattering in La(1.85)Sr(0.15)CuO(4) and YBa(2)Cu(3)O(6+x).
We propose a method to systematically control carrier densities at the interface of transition-metal oxide heterostructures without introducing disorders. By inserting non-polar layers sandwiched by polar layers, continuous carrier doping into the interface can be realized. This method enables us to control the total carrier densities per unit cell systematically up to high values of the order unity.
We suggest that the phonon dispersion in cuprates becomes strongly anisotropic due to interaction with spin waves; moreover the phonon dispersion becomes singular along $|k_x|=|k_y|$ directions. This would allow more electrons to form Cooper pairs and increase temperature of the superconducting transition. The interaction of phonons with spin waves is more important than the interaction of phonons with free electrons, because spin waves do not have the Fermi surface constrain.
Structure with orbital degeneracy is unstable toward spontaneous distortion. Such orbital correlation usually has a much higher energy scale than spins, and therefore, magnetic transition takes place at a much lower temperature, almost independently from orbital ordering. However, when the energy scales of orbitals and spins meet, there is a possibility of spin-orbital entanglement that would stabilize novel ground state such as spin-orbital liquid and random singlet state. Here we review on such a novel spin-orbital magnetism found in the hexagonal perovskite oxide Ba$_3$CuSb$_2$O$_9$, which …
A model of copper-oxygen bonding and anti-bonding bands with the most general two-body interactions allowable by symmetry is considered. The model has a continuous transition as a function of hole-density x and temperature T to a phase in which a current circulates in each unit cell. This phase preserves the translational symmetry of the lattice while breaking time-reversal invariance and the four-fold rotational symmetry. The product of time-reversal and four-fold rotation is preserved. The circulating current phase terminates at a critical point at $x=x_c, T=0$. In the quantum-critical regio…
The isotope effect provided a crucial key to the development of the BCS (Bardeen-Cooper-Schrieffer) microscopic theory of superconductivity for conventional superconductors. In superconducting cooper oxides (cuprates) showing an unconventional type of superconductivity, the oxygen isotope effect is very peculiar: the exponential coefficient strongly depends on doping level. No consensus has been reached so far on the origin of the isotope effect in the cuprates. Here we show that the oxygen isotope effect in cuprates is in agreement with the bisoliton theory of superconductivity.
The title quasi-1D copper oxides (0=< x =<0.4) were investigated by neutron diffraction and magnetic susceptibility studies. Polyhedral CuO4 units in the compounds were found to comprise linear-chains at inter-chain distance of approximately 10 A. The parent chain compound (x = 0), however, shows less anisotropic magnetic behavior above 2 K, although it is of substantially antiferromagnetic (mu_{eff}= 1.85 mu_{B} and Theta_{W} = -46.4 K) spin-chain system. A magnetic cusp gradually appears at about 100 K in T vs chi with the Bi substitution. The cusp (x = 0.4) is fairly characterized by and th…
High-transition-temperature superconductivity arises in copper oxides when holes or electrons are doped into the CuO2 planes of their insulating parent compounds. While hole-doping quickly induces metallic behavior and superconductivity in many cuprates, electron-doping alone is insufficient in materials such as R2CuO4 (R is Nd, Pr, La, Ce, etc.), where it is necessary to anneal an as-grown sample in a low-oxygen environment to remove a tiny amount of oxygen in order to induce superconductivity. Here we show that the microscopic process of oxygen reduction repairs Cu deficiencies in the as-gro…
The experimentally observed difference of superconducting critical temperature $T_{c}$ in hole-doped cuprates is studied by using an extended interlayer coupling model for layered d-wave superconductors. We show that the change of the maximum $T_{c}$ from series to series is determined by the next nearest neighboring hopping $t^{\prime}$, while the difference of the maximum $T_{c}$ among the compounds in a homogeneous series is controlled by the interlayer pairing strength. Our results provide helpful guidelines in the search for new high-$T_{c}$ superconductors.
Recent experiments indicate that static stripe-like charge order is generic to the hole-doped copper oxide superconductors and competes with superconductivity. Here we show that a similar type of charge order is present in La$_{5/3}$Sr$_{1/3}$CoO$_4$, an insulating analogue of the copper oxide superconductors containing cobalt in place of copper. The stripe phase we have detected is accompanied by short-range, quasi-one-dimensional, antiferromagnetic order, and provides a natural explanation for the distinctive hourglass shape of the magnetic spectrum previously observed in neutron scattering …
One of the leading issues in high-$\rm T_c$ copper oxide superconductors is the origin of the pseudogap phase in the underdoped regime of their phase diagram. Using polarized neutron diffraction, a novel magnetic order has been identified as an hidden order parameter of the pseudogap as the transition temperature corresponds to what is expected for the pseudogap. The observed magnetic order preserves translational symmetry as predicted for orbital moments in the circulating current theory. Being now reported in three different cuprates familles, it appears as a universal phenomenon whatever th…
Within the framework of the QED3 theory of cuprates it is argued that bulk antiferromagnetic (AF) order can coexist with d-wave superconductivity in the underdoped region, in agreement with recent experiments. The AF order arises from the phase fluctuating d-wave superconductor via the mechanism of spontaneous chiral symmetry breaking, provided that fluctuations are sufficiently strong. The phase diagram for this coexistence is mapped out by means of analytical and numerical solutions of the underlying Dyson-Schwinger equation in the large N limit.
We revisit the interlayer tunneling theory of high temperature superconductors and formulate it as a mechanism by which the striking systematics of the transition temperature within a given homologous series can be understood. We pay attention not only to the enhancement of pairing, as was originally suggested, but also to the role of competing order parameters that tend to suppress superconductivity, and to the charge imbalance between inequivalent outer and inner CuO2 planes in a unit cell. Calculations based on a generalized Ginzburg-Landau theory yield results that bear robust and remarkab…
We report on atomic-scale visualization of the structure of infinite-layer cuprate SrCuO2 thin films grown on Nb-doped SrTiO3 substrates by molecular beam epitaxy. In-situ scanning tunneling microscopy study reveals stoichiometric copper oxide (CuO2) plane with a 2 x 2 surface reconstruction, prompted by preferential clustering of four adjacent CuO2 plaquettes. By imaging the subsurface Sr atoms, intra-unit-cell rotational symmetry breaking is observed, which, together with the adjacent CuO2 clustering, can be well accounted for by a periodic up-down buckling of oxygen ions on the CuO2 plane. …
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…
Using elastic neutron scattering, we evidence a commensurate antiferromagnetic Cu(2) order (AF) in the superconducting (SC) high-$\rm T_c$ cuprate $\rm YBa_2(Cu_{1-y}Co_y)_3O_{7+δ}$ (y=0.013, $\rm T_c$=93 K). As in the Co-free system, the spin excitation spectrum is dominated by a magnetic resonance peak at 41 meV but with a reduced spectral weight. The substitution of Co thus leads to a state where AF and SC cohabit showing that the CuO$_2$ plane is a highly antiferromagnetically polarizable medium even for a sample where T$_c$ remains optimum.
A compact expression has been obtained for the superexchange coupling of magnetic ions via intermediate anions with regard to polaron effects at both magnetic ions and intermediate anions. This expression is used to analyze the main features of the behavior of isotope shifts for temperatures of three types in layered cuprates: the Neel temperatures ($T_N$), critical temperatures of transitions to a superconducting state ($T_C$), and characteristic temperatures of the pseudogap in the normal state ($T^*$).
We reexamine whether the essence of high-Tc superconductivity is contained in doped Hubbard models on the square lattice by using recently developed pre-projected Gaussian-basis Monte Carlo method. The superconducting correlations of the dx2-y2 wave symmetry in the ground state at distance r decays essentially as inverse cubic of r. The upper bound of the correlation at long distances estimated by this unbiased method is 0.001, indicating that recent extensions of dynamical mean-field theories and variational methods yielded at least an order of magnitude overestimates of it. The correlations …
The Cu K-edge resonant inelastic x-ray scattering (RIXS) spectrum in one-dimensional insulating cuprates is theoretically examined by using the exact diagonalization technique for the extended one-dimensional Hubbard model with nearest neighbor Coulomb interaction. We find the following characteristic features that can be detectable by RIXS experiments: (i) The spectrum with large momentum transfer indicates the formation of excitons, i.e., bound states of holon and doublon. (ii) The spectrum with small momentum transfer depends on the incident photon energy. We propose that the RIXS provides …
A great variety of novel phenomena occur when two-dimensional materials, such as graphene or transition metal dichalcogenides, are assembled into bilayers with a twist between individual layers. As a new application of this paradigm, we consider structures composed of two monolayer-thin $d$-wave superconductors with a twist angle $θ$ that can be realized by mechanically exfoliating van der Waals-bonded high-$T_c$ copper oxide materials, such as Bi$_2$Sr$_2$CaCu$_2$O$_{8+δ}$. On the basis of symmetry arguments and detailed microscopic modelling, we predict that for a range of twist angles in th…
In the copper-oxide parent compounds of the high-transition-temperature superconductors, the valence electrons are localized, one per copper site, due to strong intraatomic Coulomb repulsion. A symptom of the localization is antiferromagnetism, where the spins of localized electrons alternate between up and down. The superconductivity appears when mobile 'holes' are doped into this insulating state, and it coexists with antiferromagnetic fluctuations. In one approach to the coexistence, the holes are believed to self-organize into 'stripes' that alternate with antiferromagnetic (insulating) re…
