Effect of interlayer single-particle hoppings on the superconducting transition temperature

It is well known that the superconducting transition temperature of high-T _c cuprates depends on the number of CuO₂ planes in the unit cell. The multilayer structure implies the possibility of interlayer hopping. Under the assumption that the interlayer hopping can be specified by the parameter t _⊥(k) = t _⊥(cos(k _x ) − cos(k _y ))², the quasiparticle excitation spectrum for the bilayer cuprate in the superconducting state has been determined in the framework of the t − t′ − t″ − t _⊥ − J* model using the generalized mean-field approximation. It turns out that the interlayer hoppings does not create any additional mechanism of the Cooper paring and does not lead to an increase in T _c . The splitting of the upper Hubbard quasiparticle band attributed to the interlayer hoppings is manifested as two peaks in the doping dependence of the superconducting transition temperature at temperatures below the maximum T _c value for a single-layer cuprate. It has been found that antiferromagnetic interlayer correlations suppress the interlayer splitting. This probably leads to the common doping dependence of T _c for both single-layer and bilayer cuprates.     

Pseudogap and symmetry of superconducting order parameter in cuprates

The phase diagram, nature of the normal state pseudogap, type of the Fermi surface, and behavior of the superconducting gap in various cuprates are discussed in terms of a correlated state with valence bonds. The variational correlated state, which is a band analogue of the Anderson (RVB) states, is constructed using local unitary transformations. Formation of valence bonds causes attraction between holes in the d-channel and corresponding superconductivity compatible with antiferromagnetic spin order. Our calculations indicate that there is a fairly wide range of doping with antiferromagnetic order in isolated CuO₂ planes. The shape of the Fermi surface and phase transition curve are sensitive to the value and sign of the hopping interaction t′ between diagonal neighboring sites. In underdoped samples, the dielectrization of various sections of the Fermi boundary, depending on the sign of t′, gives rise to a pseudogap detected in photoemission spectra for various quasimomentum directions. In particular, in bismuth-and yttrium-based ceramics (t′>0), the transition from the normal state of overdoped samples to the pseudogap state of underdoped samples corresponds to the onset of dielectrization on the Brillouin zone boundary near k=(0,π) and transition from “large” to “small” Fermi surfaces. The hypothesis about s-wave superconductivity of La-and Nd-based ceramics has been revised: a situation is predicted when, notwithstanding the d-wave symmetry of the superconducting order parameter, the excitation energy on the Fermi surface does not vanish at all points of the phase space owing to the dielectrization of the Fermi boundary at k _x=± k _y. The model with orthorhombic distortions and two peaks on the curve of T _c versus doping is discussed in connection with experimental data for the yttrium-based ceramic. Zh. éksp. Teor. Fiz. 115, 649–674 (February 1999)     

Two-dimensional t-J model at moderate doping

Using the method which retains the rotation symmetry of spin components in the paramagnetic state and has no preset magnetic ordering, spectral and magnetic properties of the two-dimensional t-J model in the normal state are investigated for the ranges of hole concentrations 0 ⩽ x ⩽ 0.16 and temperatures 0.01t ⩽ T ⩽ 0.2t. The used hopping t and exchange J parameters of the model correspond to hole-doped cuprates. The obtained solutions are homogeneous which indicates that stripes and other types of phase separation are not connected with the strong electron correlations described by the model. A series of nearly equidistant maxima in the hole spectral function calculated for low T and x is connected with hole vibrations in the region of the perturbed short-range antiferromagnetic order. The hole spectrum has a pseudogap in the vicinity of (0,π) and (π, 0). For x ≈ 0.05 the shape of the hole Fermi surface is transformed from four small ellipses around (±π/2,±π/2) to two large rhombuses centered at (0, 0) and (π,π). The calculated temperature and concentration dependencies of the spin correlation length and the magnetic susceptibility are close to those observed in cuprate perovskites. These results offer explanations for the observed scaling of the static uniform susceptibility and for the changes in the spin-lattice relaxation and spin-echo decay rates in terms of the temperature and doping variations in the spin excitation spectrum of the model. Received 14 November 2002 Published online 1st April 2003 RID="a" ID="a"e-mail: alexei@fi.tartu.ee     

Dependence of the critical temperature of high-temperature cuprate superconductors on hoppings and spin correlations between CuO<Subscript>2</Subscript> planes

The influence of interlayer hoppings on the superconducting transition temperature (T _c) in bilayer cuprates has been studied. The parameter of hopping between layers is expressed as t _⊥(k) = t _⊥(cos(k _x ) − cos(k _y ))² and treated as a small perturbation for the states of two CuO₂ planes described by the t-t′-t″-J* model. In the generalized mean field approximation for d_{x² - y²}{d_{{x^2} - {y^2}}} symmetry of the superconducting gap, neither the interlayer hopping or exchange interaction, nor the pair hopping between CuO₂ layers provides an additional mechanism of Cooper pair formation or an increase in T _c. In the concentration dependence of T _c, the bilayer splitting of the upper Hubbard band of quasi-holes is manifested as two peaks with temperatures slightly lower than the maximum T _c for a single-layer cuprate. Interlayer antiferromagnetic spin correlations suppress bilayer splitting.     

Doping-dependent electronic structure of cuprates studied using angle-scanned photoemission

Full k -maps of the electronic structure near the Fermi level of differently doped cuprates measured with angle-scanned photoelectron spectroscopy are presented. The valence band maximum of the antiferromagnetic insulator Sr₂CuO₂Cl₂, which is taken as a representative of an undoped cuprate, and the Fermi surfaces of overdoped, optimally doped and underdoped Bi₂Sr₂CaCu₂O_8+δ high-temperature superconductors are mapped in the normal state. The results confirm the existence of large Luttinger Fermi surfaces at high doping with a Fermi surface volume proportional to (1+x), where x is the hole concentration. At very low doping, however, we find that this assumption based on Luttinger's theorem is not fulfilled. This implies a change in the topology of the Fermi surface. Furthermore the intensity of the shadow bands observed on the Fermi surface of Bi₂Sr₂CaCu₂O_8+δ as a function of the doping is discussed. Received 12 October 1999 and Received in final form 12 April 2000     

Bilayer exchange coupling and neel temperature of YBa2Cu3O6.2

The present paper attempts to study the Neel temperature of bilayer antiferromagnetic cuprate YBa₂Cu₃O_6.2 within anisotropic Heisenberg model. The double time Green’s function formalism within random phase approximation (RPA) has been used to obtain various correlation functions. The magnetization and the Neel temperature (T _N) are evaluated. It is observed that the ratio of intrabilayer to inplane exchange coupling (r=J⊥/J‖) plays an important role in the magnetic dynamics of bilayer systems. The recent experimental data of bilayer system YBa₂Cu₃O_6.2 have been used to estimate the ratio r from the expression for Neel temperature. The estimated values of spin gap and the ratio of hopping matrix elements t⊥/t‖ are found to be in fairly good agreement with the existing experimental results.     

Influence of the doping level on the charge distribution among the inequivalent CuO2 layers in Tl2Ba2Ca2Cu3O10−δ : a NMR study

and NMR measurements in the normal and superconducting states of Tl₂Ba₂Ca₂Cu₃O_10−δ with different δ are reported. In the overdoped Tl2223 sample with T_c=117 K (T_c^opt=123 K) and δ₁<δ^opt different temperature dependencies of the Knight shift are revealed for inequivalent CuO₂ layers. For the inner CuO₂ layer with the square oxygen coordination of Cu the decrease of with temperature is more gradual. In going towards the underdoped Tl2223 with T_c=104 K and δ₂>δ^opt the changes of with temperature are found to be the same for both types of copper layers. The quadrupole coupling constants for copper and oxygen from different CuO₂ layers were obtained. From the variations with doping of the valence contribution to the electric field gradient at copper sites, we estimate both the hole numbers at Cu and oxygen sites and the real concentration of mobile hole carriers n_h in each of inequivalent CuO₂ layers. In the overdoped Tl2223 sample the charge density in the inner layer differs from the one in the outer plane (with five-fold oxygen coordination for Cu). Our results show that the inhomogeneity of the charge distribution disappears in the underdoped regime. The results are compared with calculations of the charge distribution among the CuO₂ planes in multilayered cuprates reported by Haines and Tallon [E.M. Haines, J.L. Tallon, Phys. Rev. B 45 (1992) 3127].     

ARPES spectral functions and Fermi surface for La<Subscript>1.86</Subscript>Sr<Subscript>0.14</Subscript>CuO<Subscript>4</Subscript> compared with LDA + DMFT + Σ<Subscript>k</Subscript> calculations

The slightly underdoped high-temperature system La_1.86Sr_0.14CuO₄ (LSCO) is studied by means of high-energy high-resolution angular resolved photoemission spectroscopy (ARPES) and the combined LDA + DMFT + Σ _k computational scheme. The corresponding one-band Hubbard model is solved via dynamical mean field theory (DMFT), and the model parameters needed are obtained from first principles in the local density approximation (LDA). An “external” k-dependent self-energy Σ _k describes the interaction of correlated electrons with antiferromagnetic (AFM) pseudogap fluctuations. Experimental and theoretical data clearly show a “destruction” of the LSCO Fermi surface in the vicinity of the (π, 0) point and formation of “Fermi arcs” in the nodal directions. ARPES energy distribution curves as well as momentum distribution curves demonstrate a deviation of the quasiparticle band from the Fermi level around the (π, 0) point. The same behavior of spectral functions follows from theoretical calculations suggesting the AFM origin of the pseudogap state.     

Effect of interlayer tunneling on the electronic structure of bilayer cuprates and quantum phase transitions in carrier concentration and high magnetic field

We present a theoretical study of the electronic structure of bilayer HTSC cuprates and its evolution under doping and in a high magnetic field. Analysis is based on the t-t′-t″-J* model in the generalized Hartree-Fock approximation. Possibility of tunneling between CuO2 layers is taken into account in the form of a nonzero integral of hopping between the orbitals of adjacent planes and is included in the scheme of the cluster form of perturbation theory. The main effect of the coupling between two CuO₂ layers in a unit cell is the bilayer splitting manifested in the presence of antibonding and bonding bands formed by a combination of identical bands of the layers themselves. A change in the doping level induces reconstruction of the band structure and the Fermi surface, which gives rise to a number of quantum phase transitions. A high external magnetic field leads to a fundamentally different form of electronic structure. Quantum phase transitions in the field are observed not only under doping, but also upon a variation of the field magnitude. Because of tunneling between the layers, quantum transitions are also split; as a result, a more complex sequence of the Lifshitz transitions than in single-layer structures is observed.     

Spin-orbit coupling in the superconducting phase and DDW states of high-T<Subscript>c</Subscript> cuprates

The effects of the spin-orbit coupling are considered for the high T _c cuprates with asymmetric superconducting gap (SC) and the d-density wave (DDW) phase due to its vital role in the experimental determination of the DDW state. Experiments predict an anisotropy in the DSC gap where |Δ(0,π)|>|Δ(π,0)| and the gap node deviates from the diagonal direction towards the k _x axis. Measurements also demonstrate DDW to be a possible candidate for the pseudogap in the underdoped phase. Due to the spin-orbit (SO) coupling in the low temperature orthorhombic (LTO) phase, the phase diagram of the cuprates suffers a change due to the modification of the T* value, the temperature characteristic of pseudogap, although T _c remains unaltered. Moreover, for a more generalized SO coupling, the DDW gap decreases with the angle but has no effect on the SC gap. We calculate the density of states in the various regimes of doping for the mixed SC+DDW states in the underdoped (UD) phase, SC state in the overdoped phase and also the DDW state in the UD phase and compare them with various theoretical and experimental works. The temperature dependence of the specific heat does not exhibit any qualitative change due to the SO coupling.     

Pseudogap behavior in Bi<Subscript>2</Subscript>Ca<Subscript>2</Subscript>SrCu<Subscript>2</Subscript>O<Subscript>8</Subscript>: Results of the generalized dynamical mean-field approach

Pseudogap phenomena are observed for the normal underdoped phase of different high-T _c cuprates. Among others, the Bi₂Sr₂CaCu₂O_{8 − δ} (Bi2212) compound is one of the most studied experimentally. To describe the pseudogap regime in Bi2212, we use a novel generalized ab initio LDA + DMFT + Σ_k hybrid scheme. This scheme is based on the strategy of one of the most powerful computational tools for real correlated materials: the local density approximation (LDA) + dynamical mean-field theory (DMFT). Conventional LDA + DMFT equations are here supplied with an additional (momentum-dependent) self-energy Σ_k in the spirit of our recently proposed DMFT + Σ_k approach taking into account pseudogap fluctuations. In the present model, Σ_k describes nonlocal correlations induced by short-range collective Heisenberg-like antiferromagnetic spin fluctuations. The effective single-impurity problem of the DMFT is solved by the numerical renormalization group (NRG) method. Material-specific model parameters for the effective x ² − y ² orbital of Cu-3d shell of the Bi2212 compound, e.g., the values of intra-and interlayer hopping integrals between different Cu sites, the local Coulomb interaction U, and the pseudogap potential Δ were obtained within the LDA and LDA + DMFT schemes. Here, we report on the theoretical LDA + DMFT + Σ_k quasiparticle band dispersion and damping, Fermi surface renormalization, momentum anisotropy of (quasi)static scattering, densities of states, spectral densities, and angular-resolved photoemission (ARPES) spectra, taking into account pseudogap and bilayer splitting effects for normal (slightly) underdoped Bi2212 (δ = 0.15). We show that LDA + DMFT + Σ_k successfully describes strong (pseudogap) scattering close to Brillouin zone boundaries. Our calculated LDA + DMFT + Σ_k Fermi surfaces and ARPES spectra in the presence of pseudogap fluctuations are almost insensitive to the bilayer splitting strength. However, our LDA-calculated value of bilayer splitting is rather small to describe the experimentally observed peak-dip-hump structure. The results obtained are in good semiquantitative agreement with various recent ARPES experiments. The article was submitted by the authors in English.     

Momentum dependence of pseudogap and superconducting gap in variation theory

To consider the origin of a pseudogap and a superconducting (SC) gap found in the high-T_c cuprates, we evaluated the momentum dependence of the singlet gap corresponding to the pseudogap and the SC gap in the t–J model, using an optimization variational Monte Carlo (VMC) method. In the underdoped regime, the singlet gap is significantly modified from the simple d_x²-y²(d)-wave gap (∝ cos k_x − cos k_y) by the contribution of long-range pairings. Its angular dependence at the quasi Fermi surface is qualitatively consistent with those experimentally observed in both hole and electron-doped cuprates. On the other hand, a SC gap is almost unchanged, preserving the original simple d-wave form. Thus, it seems that the incoherent part of the singlet gap mainly influences the forms of observed gaps.     

Direct angle resolved photoemission spectroscopy and superconductivity of strained high-T c films

Since 1997 we systematically perform direct angle resolved photoemission spectroscopy (ARPES) on in-situ grown thin (<30 nm) cuprate films. Specifically, we probe low-energy electronic structure and properties of high-T _c superconductors (HTSC) under different degrees of epitaxial (compressive vs. tensile) strain. In overdoped and underdoped in-plane compressed (the strain is induced by the choice of substrate) ≈15 nm thin La_{2 − x} Sr _x CuO₄ (LSCO) films we almost double T _c to 40 K, from 20 K and 24 K, respectively. Yet the Fermi surface (FS) remains essentially two-dimensional. In contrast, ARPES data under tensile strain exhibit the dispersion that is three-dimensional, yet T _c drastically decreases. It seems that the in-plane compressive strain tends to push the apical oxygen far away from the CuO₂ plane, enhances the two-dimensional character of the dispersion and increases T _c, while the tensile strain acts in the opposite direction and the resulting dispersion is three-dimensional. We have established the shape of the FS for both cases, and all our data are consistent with other ongoing studies, like EXAFS. As the actual lattice of cuprates is like a ‘Napoleon-cake’, i.e. rigid CuO₂ planes alternating with softer ‘reservoir’, that distort differently under strain, our data rule out all oversimplified two-dimensional (rigid lattice) mean field models. The work is still in progress on optimized La-doped Bi-2201 films with enhanced T _c.      

Quantum Monte Carlo investigation of the 2D Heisenberg model with S=1/2

The two-dimensional (2D) Heisenberg model with anisotropic exchange (Δ = 1−J _x /J _z ) and S=1/2 is investigated by the quantum Monte Carlo method. The energy, susceptibility, specific heat, spin-spin correlation functions, and correlation radius are calculated. The sublattice magnetization (σ) and the Néel temperature of the anisotropic antiferromagnet are logarithmic functions of the exchange anisotropy: 1/σ+1+0.13(1)ln(1/Δ). Crossover of the static magnetic structural factor as a function of temperature from power-law to exponential occurs for T _c /J≈0.4. The correlation radius can be approximated by 1/ξ=2.05T ^1.0(6)/exp(1.0(4)/T). For La₂CuO₄ the sublattice magnetization is calculated as σ=0.45, the exchange is J=(1125–1305) K; for Er₂CuO₄ J∼625 K and the exchange anisotropy Δ∼0.003. The temperature dependence of the static structural magnetic factor and the correlation radius above the Néel temperature in these compounds can be explained by the formation of topological excitations (spinons). Fiz. Tverd. Tela (St. Petersburg) 41, 116–121 (January 1999)     

Quasi-one-dimensional structurization of hole excitations in the oxygen sublattice of CuO<Subscript>2</Subscript> layers

Experimental data indicate that the origin of pseudogap anomalies in cuprates is most likely due to self-organization of hole excitations in CuO₂ layers. It is shown that simulation of the spectral characteristics of cuprates (peak-dip-hump structure) with allowance for the formation of bosonic stripes reproduces well the experimental data without using fitting parameters. Such agreement indicates the predominantly superconducting nature of the pseudogap state.     

Phase diagram for a t-J bilayer: role of interlayer couplings

The phase diagram for a t-J bilayer as a function of interplanar hopping, t_⊥ and hole concentration, x is presented for a few different values of interplanar exchange, J_⊥ using variational Monte Carlo calculations. The phase diagram shows rich features, such as a coexistence of antiferromagnetism and superconductivity at underdoping, planar (d-wave) and interplanar (d_z-wave) superconducting correlations for small and large J_⊥, respectively at optimal and overdoping. Another unusual feature appears in the form of a dome shaped structure in the phase diagram where the superconducting correlations are initially assisted as interplanar hopping is enhanced for small t_⊥, while larger t_⊥ is found to be detrimental to superconductivity.     

High-temperature superconductors as heterostructures

The wave-function envelope method is used to describe the electronic states of the cuprate high-T _c superconductors (HTSCs). In this method the 2D electronic states of the CuO₂ layers of a unit cell play the role of quantum wells, while the 2D states of the reservoir play the role of quantum barriers. Because of the different anisotropy of the 2D effective masses of the wells and barriers, some states on the Fermi surface (line) belong to CuO₂ layers and some states belong to the reservoir layers. This behavior of the electronic states explains characteristic features of HTSCs, such as the existence of regions on the Fermi surface with strongly different relaxation times, the weak suppression of d-type superconducting pairing by nonmagnetic scattering, and the coincidence of the angular dependence of the superconducting order parameter and the angular dependence of the electronic density of states (forward scattering predominating). The change in the signs of the components of the effective masses along the Fermi surface can result in the formation of hole pairs (biholes) or electron pairs (bielectrons) on account of the Coulomb interaction in the case of a negative reduced mass of the pairs. Pis’ma Zh. éksp. Teor. Fiz. 68, No. 3, 211–216 (10 August 1998)     

Metal-insulator crossover in high T c cuprates: A gauge field approach

A metal-insulator crossover appears in the experimental data for in-plane resistivity of underdoped cuprates and a range of superconducting cuprates in the presence of a strong magnetic field suppressing superconductivity. We propose an explanation for this phenomenon based on a gauge field theory approach to the t-J model. In this approach, based on a formal spin-charge separation, the low energy effective action describes gapful spinons (with a theoretically derived doping dependence of the gap m _s ² ∼ δ| ln δ|) and holons with finite Fermi surface (ɛF ∼ tδ) interacting via a gauge field whose basic effect on the spinons is to bind them into overdamped spin waves, shifting their gap by a damping term linear in T, which causes the metal-insulator crossover. The presence of a magnetic field perpendicular to the plane acts by increasing the damping, in turn producing a big positive transverse in-plane magnetoresistance at low T, as experimentally observed.     

Dimer state in the two-dimensional anisotropic alternated-exchange Heisenberg model

An analysis is made of the two-dimensional Heisenberg model with S=1/2, anisotropic exchange interaction between nearest neighbors, and alternating exchange in two directions, [100] and [010] (corresponding to condensation of the (π, π) mode) and in one direction [100] (corresponding to condensation of the (π, 0) mode). The quantum Monte Carlo method is used to calculate the thermodynamic characteristics and the spin correlation functions which are used as the basis to determine the boundary of stability of an anisotropic antiferromagnetic with respect to alternation of exchange δ=(1−J ^x,y /J ^z )^0.4 in the (π,π) model and δ=(1−J ^x,y /J ^z )^0.31 in the (π,0) model. In the (π,0) model a disordered quantum state exists in the range (1−J ^x,y /J ^z )^0.31<δ<(0.3–0.35). The energy (E−0.68)=0.36δ ^1.80(6) and 0.21 δ ^2.0(5), the energy gap between the ground and excited states H _c (δ)=1.96δ ^2.(1), 1.8(1) (δ−0.35(3))^0.67(2) were determined as a function of the alternation of exchange in the (π,π)-and (π,0) models, respectively. Fiz. Tverd. Tela (St. Petersburg) 40, 1080–1085 (June 1998)