Supercell band calculations and correlation for high-$T_C$ copper oxide superconductors
T. Jarlborg
备注：
To appear in "Advances in Condensed Matter Physics" special issue on "Phonons and Electron Correlations in High-Temperature and Other Novel Superconductors"
First principle band calculations based on local versions of density functional theory (DFT), together with results from nearly free-electron models, can describe many typical but unusual properties of the high-$T_C$ copper oxides. The methods and a few of the most important results are reviewed. Some additional calculations are presented and the problems with the commonly used approximate versions of DFT for oxides are discussed with a few ideas for corrections. It is concluded that rather modest corrections to the approximate DFT, without particular assumptions about strong correlation, can push the ground state towards anti-ferro magnetic (AFM) order. Spin fluctuations interacting with phonons are crucial for the mechanism of superconductivity in this scenario.
Spin subsystem of the copper oxides within the polar Jahn-Teller centers model corresponds to a singlet-triplet magnet where the local boson movement accompanied by the induced longitudinal spin fluctuations. These fluctuations determine the features of the magnetic inelastic scattering in the high-Tc cuprates.
It has recently been proposed that the Fermi surface of underdoped high Tc copper oxide materials within the charge-ordered regime consists of a diamond-shaped electron pocket constructed from arcs connected at vertices. We show here that on modeling the in-plane magnetotransport of such a Fermi surface using the Shockley-Chambers tube integral approach and a uniform scattering time, several key features of the normal state in-plane transport of the underdoped copper oxide systems can be understood. These include the sign reversal in the Hall coefficient, the positive magnetoresistance and mag…
The $CuO_4$-cluster based copper oxides are considered as generalized quantum lattice bose-gas or a system of the local singlet bosons moving in a lattice of the hole Jahn-Teller centers $[CuO_{4}^{5-}]_{JT}$. The model is illustrated by the qualitative and quantitative description of the various peculiarities of an isotope shift (IS-) effect in a series of 123-like oxides.
To explain the high-temperature superconductivity of hole-doped copper-oxide high-temperature superconductors (HDCO-HTSCs), Anderson proposed a theory: (A) the pseudogap state is a resonating valence-bond (RVB) state below T* and (B) the RVB state translates itself into high-temperature superconducting state below Tc. In this paper we abandon Anderson theory B but still retain Anderson theory A and add three new hypotheses. Jointed three hypotheses with Anderson theory A, we construct an effective Hamiltonian of HDCO-HTSCs and explain why Tc-line is a dome in phase diagram and why HDCO-HTSCs h…
The mechanism of spin-phonon coupling (SPC) and possible consequencies for the properties of high-$T_C$ copper oxides are presented. The results are based on ab-initio LMTO band calculations and a nearly free-electron (NFE) model of the band near $E_F$. Many observed properties are compatible with SPC, as for the relation between doping and $\vec{q}$ for spin excitations and their energy dependence. The main pseudogap is caused by SPC and waves along [1,0,0], but it is suggested that secondary waves, generated along [1,1,0], contribute to a 'waterfall' structure. Conditions for optimal $T_C$, …
Diode Effect May Assist Finding Proper Superconductivity Mechanism in Copper Oxides
Institute for Physical Research, National Academy of Sciences（亚美尼亚国家科学院物理研究所）；Laboratory of Advanced Quantum Materials and Devices, Institute for Quantum Studies, Chapman University（查普曼大学量子研究所先进量子材料与器件实验室）
Mechanism of unconventional superconductivity is still unknown even if more than 25 years have been passed since the discovery of high-Tc cuprate superconductors by J.G. Bednorz and K. A. Muller. Here, we explore the cuprate phase diagram by electronic Raman spectroscopy and shed light on the superconducting state in hole doped cuprates. Namely, how superconductivity and the critical temperature Tc are impacted by the pseudogap.
In the framework of the model of the polar singlet-triplet Jahn-Teller centers the cross-section is obtained for magnetic neutron scattering in high-$T_{c}$ cuprates. Multi-mode character of the $CuO_{4}$ cluster ground manifold in the new phase of polar centers determines the dependence of magnetic form-factor on the local structure and charge state of the center. It is shown that magnetic inelastic neutron scattering in the system of the polar singlet-triplet Jahn-Teller centers permits to investigate the non-magnetic charge and structure excitations.
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 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…
Oxide heterostructures have repeatedly been shown to display apical properties at the interfaces, some of which favorable to the formation of two-dimensional electron systems, as well as high transition temperature superconductivity. In this study, we propose a novel heterostructure to potentially achieve near room-temperature superconductivity, via the carrier injection in cuprate interfaces with ferro-electrics. Using a digital design approach guided by density-functional theory, the systems of XTiO3/XCuO3/XTiO3 are thoroughly examined, confirming the formation of a two-dimensional electron …
We report the hole doping dependencies of the pseudogap phase energy scale, $2Δ_{\rm PG}$, the anti-nodal (nodal) superconducting energy scales $2Δ^{AN}_{\rm SC}$ ($2Δ^{N}_{\rm SC}$) and the charge density wave energy scale, $2Δ_{\rm CDW}$. They have been extracted from the electronic Raman responses of distinct copper oxide families. For all the cuprates studied, we reveal universal doping dependencies which suggest that $2Δ_{\rm PG}$, $2Δ^{AN}_{\rm SC}$ and $2Δ_{\rm CDW}$ are governed by common microscopic interactions and that these interactions become relevant well above the superconductin…
Here I extend my last work about the origin of the pseudo-gaps in underdoped cuprates (arXiv: cond-mat. 1011.3206), to include the mechanism of superconductivity. This is done by adapting the formalism of the double correlations in systems with nested Fermi surfaces to the semi one dimensional system of strings of holes. It is proposed that magnetic interaction is crucial for the establishment of the pseudogap and the high temperature superconductivity. It is shown that superconductivity disturbs the completeness of the strings of holes, and creates fluctuations in their shapes. This, in turn,…
By paying special attention to the fact that the doped holes induce deformation of CuO6 octahedrons (or CuO5 pyramids) in cuprate superconductors, we develop a non-rigid band theory treating doping-induced alterations of energy-band structures in copper oxide superconductors. Thanks to this theory, we obtain a complete picture of the doping-induced alteration in the electronic structure of La2CuO4, from the spin-disordered insulating phase to the metallic phase. We conclude that the Fermi surface structure of this cuprate in the underdoped region consists of Fermi pockets in the antinodal regi…
A remarkable mystery of the copper oxide high-transition-temperature (Tc) superconductors is the dependence of Tc on the number of CuO2 layers, n, in the unit cell of a crystal. In a given family of these superconductors, Tc rises with the number of layers, reaching a peak at n=3, and then declines: the result is a bell-shaped curve. Despite the ubiquity of this phenomenon, it is still poorly understood and attention has instead been mainly focused on the properties of a single CuO2 plane. Here we show that the quantum tunnelling of Cooper pairs between the layers simply and naturally explains…
We find systematic signatures suggesting a different superconducting nature for a triple-layered cuprate Bi$_2$Sr$_2$Ca$_2$Cu$_3$O$_{10+δ}$ with respect to a double-layer through the properties of intrinsic Josephson junctions (IJJs). Our measurements on the current-voltage characteristics reveal that the $c$-axis maximum Josephson current density is sensitive to the superfluid density in outer planes while the critical temperature and the superconducting gap remain unaffected. Switching dynamics of stacked IJJs exhibit that the fluctuation in gauge-invariant phase difference of an IJJ implies…
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.
Self-assembling organic polymers and copper-oxide compounds are two classes of "strange" superconductors, whose challenging behavior does not comply with the traditional picture of Bardeen, Cooper, and Schrieffer (BCS) superconductivity in regular crystals. In this paper, we propose a theoretical model that accounts for the strange superconducting properties of either class of the materials. These properties are considered as interconnected manifestations of the same phenomenon: We argue that superconductivity occurs in the both cases because the charge carriers (i.e., electrons or holes) exch…
It is demonstrated that high critical temperature of superconducting transition in cuprates and new iron-based superconductors is reached because of the Little-Ginzburg exciton mechanism of HTSC when Cooper pairing of mobile charge carriers is mediated by excitons which characteristic energy is essentially higher than Debye one for phonons. The effectiveness of such mechanism in these doped compounds is provided due to a series of planar Ginzburg HTSC-'sandwiches': 'insulator'-'metal'- 'insulator' (stripe structure) naturally forming in conducting planes below the onset pseudogap temperature i…
In order to understand the origin of high-temperature superconductivity in copper oxides, we must understand the normal state from which it emerges. Here, we examine the evolution of the normal state electronic excitations with temperature and carrier concentration in Bi2Sr2CaCu2O8 using angle-resolved photoemission. In contrast to conventional superconductors, where there is a single temperature scale Tc separating the normal from the superconducting state, the high- temperature superconductors exhibit two additional temperature scales. One is the pseudogap scale T*, below which electronic ex…
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…
Our goals are to assist a non-practitioner understand likely resolution of the controversy about the boson that couples Cooper pairs in Cu oxides and to consider if high temperature superconductivity (HTS) in solid oxides might be related to predicted HTS in liquid metallic hydrogen (LMH) near 0 K. High temperatures (T~Tc~!D~100 K, where Tc is superconducting critical temperature and !D is the Debye temperature) induce phonon-phonon scattering in ordered materials, which is sensitive to impurities and disorder. Experimental results suggest the boson that couples Cooper pairs in Bi2SrCa2Cu2O8 i…
The generic band structure of high-T$_C$ copper oxides is simulated by the nearly free-electron model (NFE) in two dimensions (2-D) with parameters from band calculations. Interaction between phonons and spin waves will cause potential modulations and pseudogaps, and the strength of the modulations, the wave lengths and the doping, are all related. A Fermi-surface "arc" is found for dynamic spin/phonon waves. The confinement of superconductivity between two limiting dopings can be a result of competition with the pseudogap at low doping and weak coupling at high doping.
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…
We discuss the work aimed at studying the momentum density of high Tc superconducting oxides using Compton profile and positron annihilation spectroscopies.
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…
Band calculations for the hole doped La$_2$CuO$_4$ system show that artificial periodicities of Ba dopants can give the material different properties than from a uniform distribution of dopants. A periodicity within the planes make static pseudogaps which could be tuned to raise the density-of-states (DOS) at $E_F$ and the superconducting $T_C$. A periodic doping dependence perpendicular to the CuO planes can increase the matrix element for spin fluctuations.
High-temperature superconductivity (HTSC) in copper oxides emerges on a layered CuO2 plane when an antiferromagnetic Mott insulator is doped with mobile hole carriers. We review extensive studies of multilayered copper oxides by site-selective nuclear magnetic resonance (NMR), which have uncovered the intrinsic phase diagram of antiferromagnetism (AFM) and HTSC for a disorder-free CuO2 plane with hole carriers. We present our experimental findings such as the existence of the AFM metallic state in doped Mott insulators, the uniformly mixed phase of AFM and HTSC, and the emergence of d-wave SC …
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 investigate the structural modulations induced by optical excitation of a polar phonon mode in YBa$_2$Cu$_3$O$_7$, using first-principles calculations based on density functional theory. We focus on the intense-excitation regime in which we expect that fourth-order phonon-phonon coupling terms dominate, and model the structural modulations induced by pulses of such intensity. Our calculations of the phonon-phonon anharmonicities confirm that the cubic coupling between modes, shown in earlier work to cause a quasi-static change in the apical O - Cu distance and a buckling of the CuO$_2$ plan…
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 …
Manipulating the superconducting states of high-T_c cuprate superconductors in an efficient and reliable way is of great importance for their applications in next-generation electronics. Traditional methods are mostly based on a trial-and-error method that is difficult to implement and time consuming. Here, employing ionic liquid gating, a selective control of volatile and non-volatile superconductivity is achieved in pristine insulating Pr_2CuO_{4\pmδ} film, based on two distinct mechanisms: 1) with positive electric fields, the film can be reversibly switched between non-superconducting and …
We analyze the two-orbital (with $d_{x^2-y^2}$ and $d_{3z^2-r^2}$ orbitals) analogue of the $t$-$J$-$U$ model as applied to the description of the copper-oxide monolayer deposited on the Bi$_2$Sr$_2$CaCu$_2$O$_{8+δ}$ substrate (CuO$_2$/BSCCO). We show, that an $extended$ $s$-$wave$ superconducting dome appears in the heavily hole overdoped regime of the model, with dominant contribution to the pairing coming from the $d_{3z^2-r^2}$ orbitals. Also, the lower critical doping for the appearance of the SC state concurs with the Lifshitz Transition after which the hole-like Fermi pockets are create…
We study the temperature-dependent electronic B1g Raman response of a slightly under-doped single crystal HgBa$_2$Ca$_2$Cu$_3$O$_{8+δ}$ with a superconducting critical temperature Tc=122 K. Our main finding is that the superconducting pair-breaking peak is associated with a dip on its higher-energy side, disappearing together at Tc. This result hints at an unconventional pairing mechanism, whereas spectral weight lost in the dip is transferred to the pair-breaking peak at lower energies. This conclusion is supported by cellular dynamical mean-field theory on the Hubbard model, which is able to…
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 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.
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 doping of charge carriers into the CuO2 planes of copper oxide Mott insulators causes a gradual destruction of antiferromagnetism and the emergence of high-temperature superconductivity. Optimal superconductivity is achieved at a doping concentration p beyond which further increases in doping cause a weakening and eventual disappearance of superconductivity. A potential explanation for this demise is that ferromagnetic fluctuations compete with superconductivity in the overdoped regime. In this case a ferromagnetic phase at very low temperatures is predicted to exist beyond the doping conc…
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…
Band calculations on HgBa$_2$CuO$_4$ and La$_{(2-x)}$Sr$_x$CuO$_4$ with phonon and spin-waves within the CuO planes show that partial gaps are created at various energies depending on wavelengths. Spin and phonon gaps appear at different energies when the modulations are along [1,1,0], while they are at the same energy for modulations along [1,0,0]. It is shown that the ability to form gaps and antiferromagnetic waves is correlated with the strength of the interaction parameter $λ_{sf}$ for spin fluctuations. Many unusual properties of the high-T$_C$ oxides can be understood from spin-phonon c…
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 theoretical work predicted emergence of chiral topological superconducting phase with spontaneously broken time reversal symmetry in a twisted bilayer composed of two high-$T_c$ cuprate monolayers, such as Bi$_2$Sr$_2$CaCu$_2$O$_{8+δ}$. Here we identify large intrinsic Hall response that can be probed through the polar Kerr effect measurement as a convenient signature of the $\mathcal{T}$-broken phase. Our modelling predicts the Kerr angle $θ_K$ to be in the range of 10-100 $μ$rad, which is a factor of $10^3-10^4$ times larger than what is expected for the leading chiral supercondutor c…
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 …
We reexamine the novel phase diagrams of antiferromagnetism (AFM) and high-Tc$ superconductivity (HTSC) for a disorder-free CuO$_2$ plane based on an evaluation of local hole density ($p$) by site-selective Cu-NMR studies on multilayered copper oxides. Multilayered systems provide us with the opportunity to research the characteristics of the disorder-free CuO$_2$ plane. The site-selective NMR is the best and the only tool used to extract layer-dependent characteristics. Consequently, we have concluded that the uniform mixing of AFM and SC is a general property inherent to a single CuO$_2$ pla…
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…
Since the discovery of high-transition temperature ($T_c$) superconductivity in layered copper oxides, extensive efforts have been devoted to explore the higher $T_c$ superconductivity. However, the $T_c$ higher than 40 K can be obtained only in the copper oxide superconductors so far. The highest reported value of $T_c$ for non-copper-oxide bulk superconductivity is 39 K in $MgB_2$.\cite{jun} The $T_c$ of about 40 K is close to or above the theoretical value predicted from BCS theory.\cite{mcmillan} Therefore, it is very significant to search for non-copper oxide superconductor with the trans…
Emergency of superconductivity at the instabilities of antiferromagnetism has been widely recognized in unconventional superconductors. In copper-oxide superconductors, spin fluctuations play a predominant role in electron pairing with electron dopants yet composite orders veil the nature of superconductivity for hole-doped family. However, in electron-doped copper oxide superconductors (cuprates) the AFM critical end point is still in controversy for different probes, demonstrating high sensitivity to oxygen content. Here, by carefully tuning the oxygen content, a systematic study of the Hall…
