Electronic states near fermi level in superconductors La2 − x Sr x CuO4 by means of x-ray absorption spectra near Cu-K and La-L edges

The electronic states of La_{2? x} Sr _x CuO₄ with 0.00 ≤ x ≤ 0.20 are studied by means of X-ray absorption spectroscopy (XANES, EXAFS) near the K-edge of Cu²⁺ ion and the L-edges of La³⁺ ion. It is found that characteristic white lines occurring near L _II and L _III edges of La³⁺ ion show a slight energy shift depending on substituted Sr²⁺ ions, x and temperature. The white lines suggest that unoccupied high-density 5dπ and 5dδ bands of La³⁺ ion just above a Fermi level transform to a hybridized single band of 5dπδ at 78?K in the superconductors with x = 0.10, 0.16 and 0.20. On the other hand, the XANES spectra near the Cu-K edge including a pre-edge region do not depend on x and temperature in the region of 0.00 ≤ x ≤ 0.20. It is considered that there is no reconstruction of electronic states at the Fermi level in a Mott–Hubbard band gap between an O 2p valence band and a Cu 3d conduction band. The electronic states at the Fermi level are probably consisted of the unoccupied 5dπδ band and an empty charge-transfer 3d?⁹ L band at low temperature, bands of which occur in a band gap between a filled O 2p valence band and an unoccupied O 2p conduction band. The insulator–superconductor–metal transitions in La_{2? x} Sr _x CuO₄ are related to the 5dπδ and 3d?⁹ L bands and holes, which site at a top region of the O 2p valence band near the Fermi level produced by a substitution of La³⁺ with Sr²⁺ ions.     

Tunneling conductance in quantum wire/insulator/dx2 -y2 + idxy mixed wave superconductor junctions

Using the extended Blonder-Tinkham-Klapwijk (BTK) theory, this paper calculates the tunnelling conductance in quantum wire/insulator/dx2-y2 + idxy mixed wave superconductor (q/I/dx2-y2 + idxy) junctions. That is different from the case in d- and p-wave superconductor junctions. When the angle α between a-axis of the dx2-y2 wave superconductor and the interface normal is π/4, there follows a rather distinctive tunnelling conductance. The zero-bias conductance peak (ZBCP) may or may not appear in the tunnelling conductance. Both the interface potential z and the quasi-particle lifetime factor Γ are smaller, there is no ZBCP. Otherwise, the ZBCP will appear. The position of bias conductance peak (BCP) depends strongly on the amplitude ratio of two components for dx2-y2 + idxy mixed wave. The low and narrow ZBCP may coexist with the BCP in the tunnelling conductance. Using those features in the tunnelling conductance of q/I/dx2-y2 + idxy junctions, it can distinguish dx2-y2 + idxy mixed wave superconductor from d- and p-wave one.     

Critical Hardy–Lieb–Thirring Inequalities for Fourth-Order Operators in Low Dimensions

This paper considers Hardy–Lieb–Thirring inequalities for higher order differential operators. A result for general fourth-order operators on the half-line is developed, and the trace inequality

The structure of mixed fluorides Ca1?xSrxF2 and Sr1?xBaxF2 and the luminescence of Eu2+ in these crystals

The structure of the mixed fluorites Ca_1−x Sr_xF₂ and Sr_1−x Ba_xF₂, as well as the structure of the Eu²⁺ impurity center in these crystals, is calculated within the framework of the virtual-crystal method realized in the shell model and pair-potential approximation. The phenomenological dependence of the position of the lower level of the 4f ⁶5d configuration of the Eu²⁺ ion on distance to the Eu²⁺-ligand is derived. The dependences of the Stokes shift and the Huang-Rhys factor on x are calculated for the yellow luminescence in Sr_1−x Ba_xF₂:Eu²⁺. The value of x at which the lower level of the 4f ⁶5d configuration of the Eu²⁺ ion in Sr_1−x Ba_xF₂:Eu²⁺ falls within the conduction band is found. __________ Translated from Fizika Tverdogo Tela, Vol. 45, No. 5, 2003, pp. 823–826. Original Russian Text Copyright ? 2003 by Nikiforov, Zakharov, Chernyshev, Ugryumov, Kotomanov.     

Theory of solid solubility for rare earth metal based alloys

Both parabola and ellipse separating schemes are used to study the solid solubilities for the binary alloy systems based on the 13 rare earth metals. It has been found that the soluble elements can be separated from the insoluble ones by a parabolyy ₁=a−bx ₁ ² or an ellipse(x ₂−m)²/c²+(y₂−n)²/d²=1. The results show that the overall reliabilities of the solid solubilities for the 897 binary alloys based on the rare earth metals are 89.2% and 92.8% for the parabola and ellipse regularities respectively. The constants a and b in the parabola equation, andm, n, c andd in the ellipse equation are discussed, which can be related to some appropriate parameters for each host metal respectively.     

Effect of crystal field on the spin density at the copper nucleus in copper complexes

The role of lower symmetry component of the crystal field in causing a mixing of excited 3d ^x−1 4s with the ground 3d ^x configuration and leading to spin density at the nucleus for iron group ions was suggested by Griffith and Orgel. This mechanism has been examined in detail for the two low-symmetry copper complexes, one square planar (D_4h symmetry) and the other distorted tetrahedron (D_2d symmetry) and the calculation has been performed using the powerful Racah method and tensor operator technique. It is found that for the two types of copper complexes, copper pthalocyanin (square planar, D_4h symmetry) and cesium copper chloride (distorted tetrahedron, D_2d symmetry) the contribution from this mechanism to the spin density at the nucleus vanishes identically.     

Response of Makrofol polycarbonate plastic track detector to 1.1 MeV/N 54 132 Xe-ion

Makrofol polycarbonate plastic track detectors have been exposed to ₅₄ ¹³² Xe -ions of energy 1.1 MeV/N from the cyclotron beam. The bulk etch rate and track etch rate are measured for different temperatures and the activation energies are calculated. The maximum etched track length is compared with the theoretically computed range. The critical energy loss is (dE/dx) _c =5 MeV cm² mg⁻¹ for this detector material.     

Z 3-Graded exterior differential calculus and gauge theories of higher order

We present a possible generalization of the exterior differential calculus, based on the operator d such that d³=0, but d²0. The entities dx ⁱ and d² x ^k generate an associative algebra; we shall suppose that the products dx ⁱ dx ^k are independent of dx ^k dx ⁱ , while theternary products will satisfy the relation: dx ⁱ dx ^k dx ^m =jdx ^k dx ^m dx ⁱ =j ²dx ^m dx ^m dx ⁱ dx ^k , complemented by the relation dx ⁱ d² x ^k =jd² x ^k dx ⁱ , withj:=e^2i/3.We shall attribute grade 1 to the differentials dx ⁱ and grade 2 to the second differentials d² x ^k ; under the associative multiplication law the grades add up modulo 3.We show how the notion ofcovariant derivation can be generalized with a 1-formA so thatD:=d+A, and we give the expression in local coordinates of thecurvature 3-form defined as :=d² A+d(A ²)+AdA+A ³.Finally, the introduction of notions of a scalar product and integration of theZ ₃-graded exterior forms enables us to define the variational principle and to derive the differential equations satisfied by the 3-form . The Lagrangian obtained in this way contains the invariants of the ordinary gauge field tensorF _ik and its covariant derivativesD _i F _km .     

阶梯化对快离子导体LixTiS2的结构与能量性质的影响

根据密度波理论建立了stage-2有序Li_xTiS₂(x=1/8,1/6,1/4,1/3,3/8,1/2)系统的晶胞模型.采用平面波赝势方法,对stage-2有序系统和stage-1有序Li_xTiS₂(x=0,1/4,1/3,1/2,2/3,3/4,1)系统进行了几何结构优化和总能量计算,并进行了对比研究.发现stage-2晶胞的参量c(d关键词： xTiS₂')" href="#">Li_xTiS₂ 阶梯结构 有序—无序相变 第一性原理计算     

2p3/2−13x−1–3x−13d3/2−1 x‐ray satellites in the Lα2 region

The energies and intensities of the various transitions corresponding to the transition scheme 2p_3/2^?13x^?1–3x^?13d_3/2^?1 (i.e. L₃M_x–M_xM₄) were used to compute theoretical Lα₂ satellite spectra in 13 elements in the atomic number range of 62 ≤ Z ≤ 90. The energies were calculated using available HFS data on K–LM and L–MM transition energies. The intensities of all the possible transitions were estimated by considering cross‐sections for the Auger transitions simultaneous to a hole creation and then distributing statistically the total cross‐sections for initial two‐hole states 2p_3/2^?13x^?1 (L₃M_x) amongst various allowed transitions from these initial states to 3x^?13d_3/2^?1 (M_xM₄) final states. Each transition was assumed to give rise to a Gaussian line and the overall spectrum was computed as the sum of these Gaussian curves. The calculated spectra were compared with the available measured Lα satellite spectra. The peaks in the theoretical satellite spectra were identified as the experimentally reported satellites Lα_s, La₁₃, La₁₄ and La₁₇, which lie on the high‐energy side of the Lα₂ dipole line. Copyright © 2005 John Wiley & Sons, Ltd.     

Effect of next-nearest-neighbour interaction on dx2?y2-wave superconducting phase in 2D t-J model

An exact diagonalization calculation of the t-J model on 2D square cluster has been studied for the ground state properties of HTSC. Effect of next-nearest-neighbour hopping and magnetic (both antiferromagnetic and ferromagnetic) interaction on d _x ²−y ²-wave pairing has been shown. Relative strength of the next-nearest-neighbour interaction with respect to that of near-neighbour interaction for the strongest d _x ²−y ²-wave pairing has been estimated. A schematic phase diagram is shown. It is shown that a two-sublattice model with antiferromagnetic interaction between them and a small intra-ferromagnetictype interaction in one sublattice favours d _x ²−y ²-wave superconductivity and moderate negative type NNN hopping adds flavours to this phase.     

A microscopic calculation of dynamic critical exponents for displacive phase transitions

For anO(n)-isotropic lattice dynamicalQ ⁴-model describing displacive phase transitions ind dimensions, we employ a microscopic 1/n-expansion in order to show that over-damped soft-phonon behavior emerges for frequencies smaller than those of the characteristic orderv _c =O(n ^–x ). This is concluded from the fact that the displacement propagatorD(q, v) assumes the time-dependent Ginzburg-Landau (TDGL) form with a damping coefficient=O(n ^–x ), whenv becomes smaller thanv _c . The exponentx is found to bex=4–d for 2<d<3,x=(d–1)/2 for 3<d<5, andx=2 ford>5. The dynamic critical exponents forv _c (q) and forD(0,v) are derived atT=T _c 0 and toO(1/n). Their values are nontrivial for 2<d<4 and, within the TDGL-region, agree with the those appearing already for frequencies ofO(n ⁰) in TDGL-models with nonconserved order parameter andO(n ⁰)-damping coefficient. The latter case was studied by Halperin, Hohenberg, and Ma in 1972. Even in the TDGL-region, the energy conservation does not affect the dynamic exponents for largen(>2, since the specific heat is finite), but an energy diffusion singularity appears in theQ ²-response function which is related to the basic quantity of the 1/n-method, the effective interactionU _eff. By an estimate of order we find that the damping coefficients resulting from the coupling between the relaxation modes contained inU _eff and the critical modes inD are of ordern ^–w withw>x, such that the coupling between weakly damped critical modes is responsible for the crossover to the TDGL-behavior for largen. The exponentz=d/2, known to be generated by the coupling between order parameter and conservedO(n)-densities in TDGL-models, cannot be seen up to the order calculated. We also point out problems of a microscopic-expansion and comment upon differences between microscopic treatments for displacive transitions and those for the Bose condensation.     

Model construction and pairing symmetry for the iron-based oxypnictides

PC-19-INV: In order to clarify the mechanism of superconductivity in the iron-based compound recently discovered by Hosono’s group, we have first constructed a tight-binding model in terms of the maximally localized Wannier orbitals from a first-principles electronic structure calculation. The model has turned out to involve all the five Fe 3d bands. This is used to calculate the spin and charge susceptibilities with the five-band random-phase approximation, which are then plugged into the linearised Eliashberg equation. For a doped system we obtain an unconventional s-wave pairing with sign-reversing gap functions. To be more precise, the gap function is a 5×5 matrix, for which the diagonal elements mainly comprise d_x²-y² and d_yz,d_xz orbital components. The strong dependence of the gap between different orbitals may be observed experimentally.     

Les phases Cd2Nb2-2xSn2xO7-2xF2x

The solid solution Cd₂Nb_2-2xSn_2xO_7-2xF_2x is studied by X-Ray diffraction and Mössbauer spectroscopy. Two phases I and II are observed; phase I presents a normal pyrochlore structure but phase II shows a local order around Sn⁴⁺. The difference between phases I and II is explained by the difference of electronic configuration between Sn⁴⁺ (4d¹⁰) and Nb⁵⁺ (4d⁰).     

Research on the defect structure and g factors for the tetragonal (CrO4)3− impurity center in ZrSiO4: Cr5+ crystal

ABSTRACT

The EPR g factors g// and g⊥ for the tetragonal (CrO₄)^3? impurity center in ZrSiO4: Cr⁵⁺ crystal are studied from the high-order perturbation formulas based on the two-mechanism (the crystal field and charge-transfer mechanisms) model. The studies indicate that differing from the tetragonally-elongated host (SiO4)^4- tetrahedron, the dominant defect structure of the substitutional (CrO₄)^3? tetrahedron is tetragonally- compressed with the ground state |d_z² due to the Jahn-Teller distortion. Furthermore, the agreement of g factors between calculation and experiment requires a small admixture of the first excited state |d_x²_?y² to the ground state |d_z² due to the vibrational motion of ligands, which leads a compressed (CrO₄)^3? tetrahedron to become a twinkling elongated one, These results are discussed.     

2p3/2?13x?1?3x?13d?1 X-ray satellites spectra in the Lα1 region of 4d transition elements

The X-ray satellite spectra arising due to 2p _3/2 ⁻¹3x ⁻¹−3x ⁻¹3d ⁻¹ (x ≡ s, p, d) transition array, in elements with Z = 40 to 48, have been calculated, using available Hartree-Fock-Slater (HFS) data on 1s ⁻¹−2p ⁻¹ 3x ⁻ and 2p _3/2 ⁻¹−3x ⁻¹,3x ⁻¹ Auger transition energies. The relative intensities of all the possible transitions have been estimated by considering cross — sections for the Auger transitions simultaneous to a hole creation and then distributing statistically the total cross sections for initial two hole states 2p _3/2 ⁻¹−3x ⁻¹ amongst various allowed transitions from these initial states to 3x ⁻¹ 3d ⁻¹ final states by Coster-Kronig (CK) and shake off processes. In both these processes initial single hole creation is the prime phenomenon. Each transition has been assumed to give rise to a Gaussian line and the overall spectrum has been computed as the sum of these Gaussian curves. The calculated spectra have been compared with the measured satellite energies in Lα₁ spectra. Their intense peaks have been identified as the observed satellite lines. The peaks in the theoretical satellite spectra were identified as the experimentally reported satellites α₃, α₄ and α₅, which lie on the high-energy side of the Lα₁ dipole line.     

Phase diagrams of (d x 2−y 2+id xy) superconductors on a square lattice

A model of strongly coupled electrons on a square lattice with attraction of the electrons to nearest-neighbor and next-nearest neighbor lattice sites is studied. For this model, the phase diagrams containing d _x ²−y ², d _xy, and (d _x ²−y ²+id _xy) states are constructed in the variables temperature versus chemical potential for different ratios of the corresponding potentials. Pis’ma Zh. éksp. Teor. Fiz. 67, No. 5, 356–360 (10 March 1998)     

Optical absorption edge of Cd1−x Mn x Ga2Se4 crystals

Summary We report the absorption edge spectra of the new family of diluted magnetic semiconductors Cd_1−x Mn _x Ga₂Se₄ (0≤x≤1), grown from the vapour phase by chemical transport. Absorption bands observed under the gap of CdGa₂Se₄ are attributed to intra-Mn²⁺ transitions involving excited states of the 3d ⁵ electrons, split by the crystal field. The authors of this paper have agreed to not receive the proofs for correction.     

Theoretical studies of vibrational spectra of [N(CH3)4]2ZnCl4−yBry compounds with y = 0, 2 and 4

The infrared and Raman spectra of [N(CH₃)₄]₂ZnCl_4?yBr_y, where y = 0, 2 and 4, have been analyzed with ab initio calculations of the vibrational characteristics of constitutive polyhedra, tetramethylammonium [N(CH₃)₄]⁺ and [ZnCl_4?xBr_x]^2? (x = 0, 1, 2, 3 and 4) tetrahedra. The optimized geometries, calculated vibrational frequencies, infrared intensities and Raman activities are calculated using Hartree–Fock and density functional theory B3LYP methods with 3-21G, 6-31G(d) and 6-311G⁺(d,p) basis sets. Calculation of the root mean square difference δ_rms between the observed and calculated frequencies allows to give scaling factors and to deduce that the best agreements are obtained by B3LYP/6-311G⁺(d,p) for [N(CH₃)₄]⁺ and B3LYP/3-21G for [ZnCl_4?xBr_x]^2?. The present study establishes a strongly reliable assignment of the vibrational modes of [ZnCl_4?xBr_x]^2? tetrahedra based on comparison between experimental and ab initio calculations, both of the frequencies and the intensities of the Raman signals.     

Random‐field experiments in dilute antiferromagnets

Experiments in d = 2 and d = 3 random-field Ising systems are reviewed. Random fields destroy the phase transition for the d = 2 system Rb₂Co _x Mg_1-xF₄. The d = 3 Fe _x Zn_1-xF₄ system shows a new phase transition with unusual dynamics. Extreme critical slowing down plays an essential role in the d = 3 measurements. Experiments on the related d = 3 systems Mn _x Zn_1-xF₂ and Fe _x Mg_1-xC1₂ are also discussed.