d-symmetry superconductivity due to valence bond correlations

It is shown that d-symmetry superconductivity due to valence bond correlations is possible. Valence bond correlations are compatible with antiferromagnetic spin order. In order to explictly construct a homogeneous state with the valence bond structure in the two-dimensional Hubbard model for an arbitrary doping, we have used the variational method based on unitary local transformation. Attraction between holes in the d-channel is due to modulation of hopping by the site population in course of the valence bond formation, and corresponding parameters have been calculated variationally. An important factor for the gap width is the increase in the density of states on the Fermi level due to antiferromagnetic splitting of the band. The gap width and its ratio to the T _c are 2Δ≃0.1t and 2Δ/kT _c≃4.5−4 for U/t≃8. The correspondence between the theoretical phase diagram and experimental data is discussed. The dependence of T _c on the doping δ=|n−1| and the Fermi surface shape are highly sensitive to the weak interaction t′ leading to diagonal hoppings. In the case of t′>0 and p-doping, the peak on the curve of T _c(δ) occurs at the doping δ _opt, when the energy of the flattest part of the lower Hubbard subband crosses the Fermi level at k∼(π,0). In underdoped samples with δ<δ _opt, the anisotropic pseudogap in the normal state corresponds to the energy difference |E(π,0)−μ| between this part of the spectrum and the Fermi level. Zh. éksp. Teor. Fiz. 114, 985–1005 (September 1998)     

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)     

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)     

Photoelectron spectra of thin films of the high-T c superconductor YBa2Cu3O7−δ

The results of calculations of the energy band structure of thin films are used to obtain theoretical photoelectron spectra of the valence band of the compound YBa₂Cu₃O_7−δ for δ=0 and δ=1 at various photon energies; the spectra are averaged over the photoelectron emission angles. The principal structural features of the spectra are determined by the d states of copper atoms, while the variation of the shape of the spectra with increasing photon energy is attributed to a relative decrease in the contribution from the p states of oxygen atoms. The density of d states around the Fermi level for YBa₂Cu₃O₆ films is observed to increase relative to YBa₂Cu₃O₇ films. Fiz. Tverd. Tela (St. Petersburg) 39, 437–440 (March 1997)     

Spin susceptibilities for the Hubbard model in a band approach

The properties of spin excitations superposed on a uniform ground state with antiferromagnetic (or spiral) spin structure are studied in a 2D Hubbard model. Expressions are derived for the spin susceptibility in the random phase approximation (RPA) using split Hubbard bands as a zeroth approximation. The calculated collective modes with dispersion ω(Q)=c|Q−(π, π)| near Q∼(π, π) reproduce well the characteristics of the spin excitations observed in undoped cuprates. For doped systems with an antiferromagnetic structure of the ground state, calculating X″(Q,ω→0) gives the same mode with a peak at Q∼(π, π), regardless of the type of Fermi surface. It is shown that in doped systems with a spiral ground state spin structure, X″(Q,ω→0) peaks occur with incommensurate quasimomenta Q that are coupled to the spirality vector. Zh. éksp. Teor. Fiz. 116, 1058–1080 (September 1999)     

Evolution of shapes in 59Cu

High-spin states in ⁵⁹Cu were populated using the fusion-evaporation reaction ²⁸Si + ⁴⁰Ca at a beam energy of 122 MeV. The Gammasphere Ge-detector array in conjunction with the 4π charged-particle detector array Microball allowed for the detection of γ-rays in coincidence with evaporated light particles. The resulting extensive high-spin decay scheme of ⁵⁹Cu is presented, which comprises more than 320 γ-ray transitions connecting about 150 excited states. Their spins and parities have been assigned via directional correlations of γ-rays emitted from oriented states. Average quadrupole moments of rotational bands have been determined from the analysis of residual Doppler shifts. Shell model calculations in the fp shell are invoked to study some of the low-spin states, while the experimental characteristics of the rotational bands are analyzed in the configuration-dependent cranked Nilsson-Strutinsky (CNS) approach. Received: 15 February 2002 / Accepted: 23 April 2002     

Rotational structures in the 125Cs nucleus

The collective band structures of the ¹²⁵Cs nucleus have been investigated by in-beam γ-ray spectroscopic techniques following the ¹¹⁰Pd ( ¹⁹F, 4n) reaction at 75MeV. The previously known level scheme, with rotational bands built on πg_7/2, πg_9/2 and πh_11/2 orbitals, has been extended and evolves into bands involving rotationally aligned ν(h_11/2)² and π(h_11/2)² quasiparticles. A strongly coupled band has been reassigned a high-K πh_11/2 ⊗ νg_7/2 ⊗ νh_11/2 three-quasiparticle configuration and a new side band likely to be its chiral partner has been identified. Configurations assigned to various bands are discussed in the framework of Principal/Tilted Axis Cranking (PAC/TAC) model calculations.     

Rotational structures in 123Cs

High-spin states in ¹²³Cs, populated via the ¹⁰⁰Mo ( ²⁸Si, p4n) fusion-evaporation reaction at E _lab = 130 MeV, have been investigated employing in-beam γ-ray spectroscopic techniques. Rotational bands, built on πg _7/2, πg _9/2 and the unique-parity πh _11/2 orbitals, have been extended and evolve into bands involving rotationally aligned ν(h _11/2)² and π(h _11/2)² quasiparticles. A three-quasiparticle band based on the high-K πh _11/2 ⊗ νg _7/2 ⊗ νh _11/2 configuration has also been observed. Total Routhian Surface (TRS) calculations have been used to predict the nuclear shape parameters ( β₂, β₄, γ) for the various assigned configurations. The assigned configurations have been discussed in the framework of a microscopic theory based on the deformed Hartree-Fock (HF) and angular-momentum projection techniques.     

Magnetism of LiMn<Subscript>2</Subscript>O<Subscript>4</Subscript> manganite in structurally ordered and disordered states

The specific features of the crystal structure and the magnetic state of stoichiometric lithium manganite in the structurally ordered Li[Mn₂]O₄ and disordered Li_{1 − δ}Mn_δ[Mn_{2 − δ}Li_δ]O₄ (δ = 1/6) states have been investigated using neutron diffraction, X-ray diffraction, and magnetic methods. The structurally disordered state of the manganite was achieved under irradiation by fast neutrons (E _eff ≥ 1 MeV) with a fluence of 2 × 10²⁰ cm⁻² at a temperature of 340 K. It has been demonstrated that, in the initial sample, the charge ordering of manganese ions of different valences arises at room temperature, which is accompanied by orthorhombic distortions of the cubic spinel structure, and the long-range antiferromagnetic order with the wave vector k = 2π/c(0, 0, 0.44) is observed at low temperatures. It has been established that the structural disordering leads to radical changes in the structural and magnetic states of the LiMn₂O₄ manganite. The charge ordering is destroyed, and the structure retains the cubic symmetry even at a temperature of 5 K. The antiferromagnetic type of ordering transforms into ferrimagnetic ordering with local spin deviations in the octahedral sublattice due to the appearance of intersublattice exchange interactions.     

Characteristic features of the π-electron states of carbon nanotubes

A simple tight-binding model of the π-electron states of carbon nanotubes is analyzed. The symmetry group of nanotubes and its relation to electronic structure are discussed. The applicability of the simple model is analyzed on the basis of numerical calculations of the electronic states of energy-optimized nanotubes, performed in a parametric tight-binding model that takes account of the carbon valence electrons. Numerical data on the gap widths of optimized nanotubes and data obtained from the zone-folding model employed in the literature are presented. Zh. éksp. Teor. Fiz. 111, 2074–2085 (June 1997)     

Spin liquid in an almost ferromagnetic Kondo lattice

A theory of stabilization of a spin liquid in a Kondo lattice at temperatures close to the temperature of antiferromagnetic instability has been developed. Kondo exchange scattering of conduction electrons leads to emergence of a state of the spin liquid of the resonating valence bonds (RVB) type at T>T _K. Owing to this stabilization, low-energy processes of Kondo scattering with energies below T _K are frozen so that the “singlet” state of the Kondo lattice is not realized; instead a strongly correlated spin liquid with developed antiferromagnetic fluctuations occurs. A new version of the Feynman diagram technique has been developed to describe interaction between spin fluctuations and resonant valence bonds in a self-consistent manner. Emergence of a strongly anisotropic RVB spin liquid is discussed. Zh. éksp. Teor. Fiz. 112, 729–759 (August 1997)     

Neutrino-nucleon scattering rate in proto-neutron star matter

We present a calculation of the neutrino-nucleon scattering cross-section which takes into account the nuclear correlations in the relativistic random phase approximation (RPA). Our approach is based on a quantum-hadrodynamics model with exchange of σ, ω, π, ρ and δ mesons. In view of applications to neutrino transport in the final stages of supernova explosion and proto-neutron star cooling, we study the evolution of the neutrino mean free path as a function of density, proton-neutron asymmetry and temperature. Special attention was paid to the issues of renormalization of the Dirac sea, residual interactions in the tensor channel, coupling to the delta-meson and meson mixing. In contrast with the results of other authors, we find that the neutral-current process is not sensitive to the strength g' of the residual contact interaction. As a consequence, it is found that RPA corrections with respect to the mean-field approximation amount to only 10% to 15% at high density. Received: 27 June 2001 / Accepted: 14 January 2002     

On the dimensionality of superconductivity in cuprate superconductors

The question of the dimensionality of superconductivity is considered within the framework of a model of superconductivity via asymmetric, delocalized “crystalline” π orbitals (analogous to the corresponding molecular orbitals) extending along chains of covalently bonded copper and oxygen ions. It is shown that superconductivity is preceded by a separation of the bonds in the CuO₂ layer into covalent and ionic bonds with ordering of the covalent bonds into chains. Such an ordering facilitates the formation of a crystalline π orbital lowering the crystal energy by the resonance energy of the π bond and is therefore favored. The superconducting current is created by non-dissipative motion of π-electron pairs along the asymmetric, “crystalline” π orbitals extending along chains of covalently bonded copper and oxygen ions, in the presence of an ionic bond between neighboring chains extending through the easily polarizable O²⁻ ions. This ionic bond correlates the motion of the electron pairs along all the π orbitals and stabilizes the superconducting state. Only in this sense is the apparent “onedimensionality” of superconductivity in cuprate superconductors to be understood. Zh. Tekh. Fiz. 68, 82–84 (November 1998)     

Subthreshold K + meson production in proton–nucleus reactions and nucleon spectral function

The inclusive K ⁺ meson production in proton–nucleus collisions in the near threshold and subthreshold energy regimes is analyzed with respect to the one–step (pN→K ⁺ YN, Y=Λ,Σ) and two–step (pN→NNπ, NN2π; πN→K ⁺ Y) incoherent production processes on the basis of an appropriate new folding model, which takes properly into account the struck target nucleon removal energy and momentum distribution (nucleon spectral function), extracted from recent quasielastic electron scattering experiments and from many–body calculations with realistic models of the NN interaction. Comparison of the model calculations of the K ⁺ total and double differential cross sections for the reaction p+C ¹² with the existing experimental data is given, illustrating both the relative role of the primary and secondary production channels at considered incident energies and those features of the cross sections which are sensitive to the high momentum and high removal energy part of the nucleon spectral function that is governed by nucleon–nucleon short–range and tensor correlations. It is found that the in–medium modifications of the available for pion and kaon production invariant energies squared due to the respective optical potentials are needed to account for considered experimental data. Received: 2 April 1997 / Revised version: 7 August 1997     

The ground and low-lying excited potential curves of SO

A method is presented for approximating the effect of core electrons by a pseudopotential which is an extension of one previously presented by Dixon and Hugo. The pseudopotential is constructed in a fully ab initio manner from atomic SCF calculations. It is non-local in both radial and angular coordinates, but its matrix elements are none the less easy to evaluate. The method has been implemented within a multi-structure valence-bond framework. The approximations arising from the use of finite basis sets, both for the pseudopotential and for the valence wavefunction, inevitably lead to errors in calculated energies. However, these errors are largely atomic in origin. Thus, in addition to ab initio calculations we also use empirical atomsin-molecules corrections to minimize both basis set errors and atomic correlation errors. These method are applied to potential curves for 21 electronic states of the SO molecule. Comparison is made of the curves calculated using the ab initio multi-structure valence-bond method without and with the atoms-in-molecules corrections. The potential energy curves of three, previously unobserved, bound electronic states of SO are calculated. We estimate that these states, ¹Σ^-, ³Δ and ³Σ⁺, lie in the region of 3·2 to 3·4 eV above the ground state.     

Mechanisms of specific effects of polar solvent in optical absorption spectra

We measured the optical absorption spectra of para-benzoquinone and duroquinone in polar (methanol) and nonpolar (n-hexane) solvents. We find that the specific effect of the polar solvent, which manifests itself here as a bathochromic shift of one of π-π* bands, is caused by the formation of hydrogen bonds between solvent molecules and the molecule under study and, as a consequence, by a decrease in the energy gap between the corresponding occupied (π) and unoccupied (π*) molecular orbitals. This result is obtained by TDDFT B3LYP/6-311+G(d, p)-calculations of electronic spectra, which, in the case of isolated para-benzoquinone and duroquinone molecules, reproduce experimental optical absorption spectra of the corresponding compounds in n-hexane and, in the case where these molecules form complexes with methanol molecules by means of hydrogen bonds, reproduce spectra measured in methanol.     

Electronic structure of a superconducting Bi2212 crystal by angle resolved ultra violet photoemission

The electronic structure of a high quality superconducting Bi₂Sr₂CaCu₂O_8+δ (Bi2212) single crystal is studied by angle resolved ultra violet photoemission (ARUPS) using He I (21.2 eV). Our results appear to show two bands crossing the Fermi level in ΓX direction of the Brillouin zone as reported by Takahashiet al. The bands at higher binding energy do not show any appreciable dispersion. The nature of the states near the Fermi level is discussed and the observed band structure is compared with the band structure calculations.     

High-spin states and signature inversion in odd-odd182Au

High-spin states in¹⁸²Au have been produced and studied via the¹⁵²Sm(³⁵Cl,5nγ)¹⁸²Au reaction. The level scheme consisting of the πh _9/2⊗νi _13/2 and πi _13/2⊗νi _13/2 bands has been established for the first time. The low spin signature inversion in both bands has been found. The observed signature inversion phenomena can be interpreted qualitatively using the pairing and deformation self-consistent cranked Wood-Saxon calculations.     

High-spin structure of the neutron-rich 107,109 45Rh isotopes: the role of triaxiality

The ^107,109Rh nuclei have been produced as fission fragments following the fusion reaction ²⁸Si +¹⁷⁶Yb at 145 MeV bombarding energy and studied with the Eurogam2 array. In both nuclei three new rotational bands with the odd proton occupying the πg_9/2, πp_1/2 and π(g_7/2/d_5/2) sub-shells have been observed. In ¹⁰⁷Rh, two other bands involving strong M1 transitions have been identified at excitation energy larger than 2 MeV. They can be interpreted in terms of three quasiparticle excitations. In addition new structures consisting of four transitions, built on states located at low excitation energy (680 keV in ¹⁰⁷Rh and 642 keV in ¹⁰⁹Rh), point out the importance of triaxial deformation in these two isotopes. Received: 1 September 1999     

Molecular-orbital structure in neutron-rich Be and C isotopes

The structure of Be and C isotopes are investigated based on the molecular-orbit (MO) model. The low-lying states are characterized by several configurations of valence neutrons, which are constructed as combinations of basic orbits. In ¹⁰Be, all of the observed positive-parity bands and the negative-parity bands are described within the model. The second 0⁺ state of ¹⁰Be has a large α-α cluster structure, and this is characterized by a (1/2⁺ _σ)² configuration. An enlargement of the α-α distance due to two-valence neutrons along the α-α axis makes their wave function smooth and reduces the kinetic energy drastically. Furthermore, the contribution of the spin-orbit interaction due to coupling between the S _z = 0 and the S _z = 1 configurations, is important. In the ground state of ¹²Be, the calculated energy exhibits similar characteristics, that the remarkable α clustering and the contribution of the spin-orbit interaction make the binding of the state with (3/2^- _π)²(1/2⁺ _σ)² configuration properly stronger in comparison with the closed p-shell (3/2^- _π)²(1/2^- _π)² configuration. This is related to the breaking of the N = 8 (closed p-shell) neutron magic number. Also, the molecule-like structure of the C isotopes is investigated using a microscopic α+α+α+n+n+ ^{. . .} model. The combination of the valence neutrons in the π- and the σ-orbit is promising to stabilize the linear-chain state against the breathing and bending modes, and it is found that the excited states of ¹⁶C are the most promising candidates for such structure. Received: 1 May 2001 / Accepted: 4 December 2001