Self-consistent calculation of the hole autolocalization barrier in the CuO2 plane

We examine the behavior of an extra hole added to the ground state of an antiferromagnetically ordered CuO₂ plane with account of the Cu-O and O-O hybridization. We show that spin flipping in the CuO₂ plane will lead to separation of localized and free-hole states by the energy barrier E _b∼0.05 eV, which can be manifested in various kinetic phenomena. Fiz. Tverd. Tela (St. Petersburg) 41, 1145–1148 (July 1999)     

System size, energy, pseudorapidity, and centrality dependence of elliptic flow

This Letter presents measurements of the elliptic flow of charged particles as a function of pseudorapidity and centrality from Cu-Cu collisions at 62.4 and 200 GeV using the PHOBOS detector at the Relativistic Heavy Ion Collider. The elliptic flow in Cu-Cu collisions is found to be significant even for the most central events. For comparison with the Au-Au results, it is found that the detailed way in which the collision geometry (eccentricity) is estimated is of critical importance when scaling out system-size effects. A new form of eccentricity, called the participant eccentricity, is introduced which yields a scaled elliptic flow in the Cu-Cu system that has the same relative magnitude and qualitative features as that in the Au-Au system.     

Oscillatory melting temperature of the vortex smectic phase in layered superconductors

We report on transport measurements of YBa 2Cu 3O (7-delta) single crystals with different oxygen contents in the geometry B, J ||ab (J perpendicularB). Our data show that the vortices become confined between the Cu-O planes below a well-defined temperature at which the effective size 2xi of the vortex core is approximately equal to the period of the Cu-O layers. This confinement strongly increases the vortex liquid freezing temperature. A new melting line is found separating a vortex liquid and a smectic phase, which shows an oscillatory field dependence reflecting differences between commensurate and incommensurate smectic states.     

A Possible Origin of Cu-O Plane Buckling in YBa2Cu3O7

The magnetic contribution to the thermal expansion of Cu-O layer in YBa₂Cu₃O_7-6 is studied with the nearly antiferronagnet Ficermi liquid model. Our analysis suggests that this additional thermal expansion due to antiferromagnetic spin fluctuation is the origin of the Cu-O plane buckling.     

铁掺杂Tl-1223超导相的额外氧缺陷研究

在铁掺杂的Ｔｌ-１２２３相中，铁对超导电性有明显的破坏作用，霍尔系数测量、热重分析和穆斯堡尔谱表明占据铜晶位的铁杂质原子不仅直接破坏ＣｕＯ₂面的完整性而使超导转变温度降低，更重要的是铁的掺入诱导了额外氧原子进入晶格，形成了对载流子的强局域束缚作用，致使载流子浓度随铁掺杂量呈线性下降．额外氧导致了与其近邻的铁和铜原子产生了偏离ＣｕＯ₂平面的位移，从而形成新的铁氧配位．针对额外氧缺陷精细结构的讨论，对研究额外氧和阳离子在ＣｕＯ₂平面上的无序排列     

Numerical investigation on thermal properties at Cu-Al interface in micro/nano manufacturing

A hybrid model by integrating TTM (two-temperature model) and MD (molecular dynamics) is proposed to investigate the properties on interface of dissimilar materials under thermal flux conditions. This model can describe the electron phonon coupling and phonon scattering at the interface of different metals easily. By comparing the Cu-Cu interface and Cu-Al interface, the atoms of the Cu-Cu interface at different sides tend to move together; while, the atoms displacements of Cu and Al are opposite along the interface, which may cause stress and voids at the interface. Moreover, the propagation mechanisms of nanocracks and the corresponding change of temperature distribution and thermal flux are investigated. The results show that the interfaces of dissimilar materials are prone to crack initiations, leading to delaminations because of the high temperature. All these are useful for understanding the deformation and failure of the interfaces structures. It implies a potential method for design and analysis of interface structure in micro/nano manufacturing.     

Cu-O平面量子阱结构中的大双极化子

在铜氧化物超导体中,空穴在内的运动往往归结为量子阱中的极化子问题.我们首次推广和发展了适用于全耦合空间的非微扰理论方法,对Cu-O平面内的磁极化子问题进行了深入地研究和讨论.通过数值计算,我们发现随着磁场的加强或有效量子阱尺度的减小,Cu-O平面内极化子的束缚能显著增大.同时,磁极化子效应还与Cu-O面的对称性紧密相关.     

Chlorine chemisorption on Cu(0 0 1) by surface X-ray diffraction: Geometry and substrate relaxation

We report on the precise location of Cl atoms chemisorbed on a Cu(0 0 1) surface and the interlayer relaxations of the metal surface. Previous studies have shown that chlorine dissociates on Cu(0 0 1) to form a c(2 × 2) chemisorbed layer with Cl atoms occupying four-fold hollow sites. A Cu-Cl interlayer spacing of 1.60 Å and a slightly expanded Cu-Cu first interlayer spacing of 1.85 Å (1.807 Å for bulk Cu) was determined by LEED. The resulting Cu-Cl bond length, 2.41 Å, is very similar to the SEXAFS value of 2.37 Å. Contradictory results were obtained by angle-resolved photoemission extended fine structure: while confirming the Cu-Cl interlayer spacing of 1.60 Å, no first Cu-Cu interlayer relaxation has been observed. On the other hand, a small corrugation of the second Cu layer was pointed out. We carried out a detailed structural determination of the Cu(0 0 1)-c(2 × 2)-Cl system using surface X-ray diffraction technique with synchrotron radiation. We find a Cu-Cl interlayer spacing of 1.584(5) Å and confirm the expansion of the first Cu-Cu interlayer, with an average spacing of 1.840(5) Å. In addition, we observe a small corrugation of the second Cu layer, with Cu atoms just below Cl atoms more tightly bound to the surface layer, and even a second Cu-Cu interlayer expansion.     

Impurity states and interlayer tunneling in high temperature superconductors

We argue that the scanning tunneling microscope (STM) images of resonant states generated by doping Zn or Ni impurities into Cu-O planes of BSCCO are the result of quantum interference of the impurity signal coming from several distinct paths. The impurity image seen on the surface is greatly affected by interlayer tunneling matrix elements. We find that the optimal tunneling path between the STM tip and the metal (Cu, Zn, or Ni) d(x(2)-y(2)) orbitals in the Cu-O plane involves intermediate excited states. This tunneling path leads to the fourfold nonlocal filter of the impurity state in Cu-O plane that explains the experimental impurity spectra. Applications of the tunneling filter to the Cu vacancy defects and "direct" tunneling into Cu-O planes are also discussed.     

Ab initio determination of an extended Heisenberg Hamiltonian in CuO 2 layers

Accurate ab initio calculations on embedded Cu₄O₁₂ square clusters, fragments of the La₂CuO₄ lattice, confirm a value of the nearest neighbor antiferromagnetic coupling (J = 124 meV) previously obtained from ab initio calculations on bicentric clusters and in good agreement with experiment. These calculations predict non negligible antiferromagnetic second-neighbor interaction (J' = 6.5 meV) and four-spin cyclic exchange (K = 14 meV), which may affect the thermodynamic and spectroscopic properties of these materials. The dependence of the magnetic coupling on local lattice distortions has also been investigated. Among them the best candidate to induce a spin-phonon effect seems to be the movement of the Cu atoms, changing the Cu-Cu distance, for which the variation of the nearest neighbor magnetic coupling with the Cu-O distance is Δ J /Δ d _{Cu - O} ∼ 1700 cm^-1?^-1. Received 20 November 2000     

Phase diagram of La2-xSrxCuO4 probed in the infared: imprints of charge stripe excitations

While there is increasing evidence for antiferromagnetic (AF) ordering in the Cu-O planes of high-T(c) superconductors, either static or fluctuating, there is no direct evidence so far for the charge stripes that should separate the AF domains. By investigating the optical response of La2-xSrxCuO4 for 0相似文献   

Temperature dependent local Cu-O displacements from underdoped to overdoped La-Sr-Cu-O superconductor

We have studied doping evolution of the temperature dependent local Cu-O displacements in the La_2-x Sr _x CuO₄ superconductor by polarized Cu K-edge extended X-ray absorption fine structure (EXAFS) measurements. While temperature dependent Debye-Waller factor of the Cu-O bonds, measuring the local Cu-O displacements, shows an anomalous increase at low temperature for the underdoped single crystals, we do not find such a dependence for the case of the overdoped system. The results, which are discussed in the light of recent angle resolved photoemission measurements, provide an evidence for some important correlation between the doping dependent electron-lattice interaction, the charge inhomogeneities and the local Cu-O displacements in the copper oxide superconductors.Received: 9 July 2003, Published online: 19 November 2003PACS: 74.72.Dn La-based cuprates - 61.10.Ht X-ray absorption spectroscopy: EXAFS, NEXAFS, XANES, etc. - 74.81.-g Inhomogeneous superconductors and superconducting systems     

The transverse optical mode and high temperature superconductivity

A theory of superconductivity is proposed taking into account the interaction of the holes with the transverse optical modes. The critical temperature is obtained in the framework of the two-band model. The dependence of the critical temperature on the concentration of the oxygen defects in the Cu-O chains is discussed.     

LCAO study of the Cu(1 1 0)-p(2 × 1)O surface

We have performed semi-empirical LCAO calculations of the electronic structure of the Cu(1 1 0)-p(2 × 1)O surface. This has been done accounting for the Cu-Cu interactions by means of a recently proposed set of parameters, which give very good results for the bulk as well as for the surfaces of lowest Miller indices. Furthermore, the O-O interactions, which have been neglected in the preceding similar studies, have been taken into account. The resulting surface bands are in very good agreement with the overall set of the available experimental data. Several issues concerning the physical properties of this surface are addressed in the present paper: the changes induced on the clean surface bands by the adsorption and the reconstruction; the arrangement of the Cu and O atoms in the added rows; the position of the p_y antibonding band of the oxygen. In particular, we have found that the latter has an energy of −0.2 eV at the point. This result confirms an experimental indication in the same direction previously reported by Courths et al. [R. Courths, S. Hüfner, P. Kemkes, G. Wiesen, Surf. Sci. 376 (1997) 43].     

Cu,O共掺杂AlN晶体电子结构与光学性质研究

采用基于密度泛函理论的平面波超软赝势方法对纯Al N,Cu单掺杂以及Cu与O共掺杂Al N超胞进行了几何结构优化,计算了掺杂前后体系的晶格常数、能带结构、态密度与光学性质.结果表明:掺杂后晶格体积增大,系统能量下降;Cu掺入后Cu 3d电子与N 2p电子间有强烈的轨道杂化效应,Cu与O共掺后Cu和O之间的吸引作用克服了Cu原子之间的排斥作用,能够明显提高掺杂浓度和体系的稳定性.光学性质分析中,介电函数计算结果表明Cu与O共掺杂能改善Al N电子在低能区的光学跃迁特性,增强电子在可见光区的光学跃迁;复折射率计算结果显示Cu与O掺入后由于电磁波穿过不同的介质,导致折射率发生变化,体系对低频电磁波吸收增加.     

Andreev Bound States at the Onset of Phase Coherence in Bi(2)Sr(2)CaCu(2)O(8)

A new technique of planar tunneling spectroscopy has been developed to access the in-plane density of states of optimally doped Bi(2)Sr(2)CaCu(2)O(8) single crystals. The low energy spectrum is observed to depend on crystallographic orientation. When tunnel current is injected nominally along the Cu-Cu bond direction, a zero-bias conductance peak is observed to appear simultaneously with the onset of bulk superconductivity. These data demonstrate the existence of surface-induced states in this system and confirm the d-wave symmetry of the superconducting order parameter.     

Cu chemistry of YBa2Cu3O6+x investigated by nuclear quadrupole resonance

The nuclear quadrupole resonance (NQR) technique has been utilized to characterize the local oxygen coordination of inequivalent Cu sites in YBa₂Cu₃O_6+x(0 ≤ x ≤ 0.91). Essentially, four distinct NQR lines which correspond to 2, 3,4 oxygen coordinated Cu sites in the Cu-O chains and 5 oxygen coordinated Cu sites in the Cu-O planes have been observed. The zero-field NQR frequencies of these are centered at about 30.1, 24.0, 22.0 and 31.5 MHz for ⁶³Cu, respectively. For the antiferromagnetic ordered state (x ≤ 0.3), antiferromagnetic nuclear resonance (AFNR) has been observed at 90 MHz with quadrupole splittings associated with the moment-bearing Cu sites in the Cu-O planes. The relative intensities of these resonance lines depend on the oxygen content, and this gives us a microscopic understanding of the Cu chemistry of this system.     

1D-ACAR Spectra of YBa2－xSrxCu3Oy

The measurements of one-dimensional angular correlation of positron annihilation radiation (1D-ACAR) spectra,superconducting critical temperature,lattice parameters and oxygen contents have been made on YBa_2－xSr_xCu₃O_y high temperature supercnductor system.It was found that the substitution of Sr for Ba weakens the orthorhombic symmery,suppresses T_C,hardly changes oxygen content and does not disturb the electronic structure of Cu-O chains.Based on the above results.the authors propose that the localized electronic structure of Cu-O plane is a dominating factor for high temperature superconductivity in 1:2:3 phase superconductors.     

A structure refinement strategy for NMR crystallography: an improved crystal structure of silica-ZSM-12 zeolite from 29Si chemical shift tensors

A strategy for performing crystal structure refinements with NMR chemical shift tensors is described in detail and implemented for the zeolite silica-ZSM-12 (framework type code MTW). The 29Si chemical shift tensors were determined from a slow magic-angle spinning spectrum obtained at an ultrahigh magnetic field of 21.1T. The Si and O atomic coordinate parameters were optimized to give the best agreement between experimentally measured and ab initio calculated principal components of the 29Si chemical shift tensors, with the closest Si-O, O-O, and Si-Si distances restrained to correspond with the distributions of the distances found in a set of single-crystal X-ray diffraction (XRD) structures of high-silica zeolites. An improved structure for the silica-ZSM-12 zeolite, compared to a prior structure derived from powder XRD data, is obtained in which the agreement between the experimental and calculated 29Si chemical shift tensors is dramatically improved, the Si-O, O-O, and Si-Si distances correspond to the expected distributions, while the calculated powder XRD pattern remains in good agreement with the experimental powder XRD data. It is anticipated that this "NMR crystallography" structure refinement strategy will be an important tool for the accurate structure determination of materials that are difficult to fully characterize by traditional diffraction methods.