Molecular-dynamics simulation of methane adsorbed on MgO: Evidence for a Kosterlitz-Thouless transition

A realistic model of a monolayer molecular crystal of methane adsorbed on the (100) surface of MgO has been studied by means of molecular dynamics. The model treates the atomicity of the MgO substrate explicitly. Large corrugations in energy are found for both the translational and rotational motion of methane across the substrate. The preferred configurations of adsorption is over an Mg²⁺ ion in a tripod-down orientation. The orientationally ordered low-energy states of the monolayer have been found. Finite-size-scaling calculations on systems of different sizes indicate, however, that the ordered state exhibits only quasi-long-range order. The disclinations in the ordered phase exist in low concentrations and in bound pairs. Evidence is presented for a Kosterlitz-Thouless-type unbinding transition occurring at T _c ≈ 27 K. No evidence is found for a first-order transition. The specific heat exhibits an anomaly at T ≈ 32 K. The disclination density in the region of the transition is reported; below T _c, this density can be fitted to an Arrhenius-type law, yielding an estimate of the core enegy for a bound vortex-antivortex pair.     

Critical and triple point temperatures of the first adsorbed layer of nitric oxide on graphite,boron nitride and lamellar halides

The two-dimensional critical temperature T_c(2D) of the first layer of nitric oxide adsorbed on homogeneous surfaces of graphite, boron nitride, cadmium halides (CdI₂, CdBr₂, CdCl₂) and magnesium bromide has been determined as accurately as possible. A correlation curve between T_c(2D) and the adsorbent crystalline parameter is compared to the correlation curve of this parameter with the two-dimensional triple point temperature T_t(2D) of the same layer on the above substrates and on those previously investigated by Enault and Larher. It appears from this comparison that T_c(2D) is less sensitive than T_t(2D) to the nature of the substrate: the difference between the extreme values of T_c(2D) is 25 K, whereas it is larger than 70 K for T_t(2D). Moreover the lowest values of T_c(2D) correspond to the substrates for which the lowest values of T_t(2D) have also been observed, namely graphite and boron nitride, both standing out by the smoothness of the adsorption potential of their cleavage faces. Furthermore we are led to reconsider the nature of the less dense phase (α phase) which hitherto has been inferred to be a 2D solid essentially composed of dimers lying flat on the surface.     

ZnO(0001)表面吸附B的电子结构和光学性质研究

采用基于密度泛函理论的总体能量平面波超软赝势方法,结合广义梯度近似,对清洁ZnO(0001)表面及B/ZnO(0001)吸附体系进行了几何结构优化,计算了B/ZnO(0001)吸附体系的吸附能、能带结构、电子态密度和光学性质.计算结果表明:B在ZnO(0001)表面最稳定的吸附位置是T₄位.吸附后B/ZnO(0001)吸附体系表面带隙有所减小,表面态的组成发生变化,n型导电特性有一定程度的减弱,同时,对紫外光的吸收能力显著增强. 关键词： ZnO(0001)表面 B吸附 电子结构 光学性质     

电子型掺杂高温超导体La2-xCexCuO4飞秒时间分辨动力学研究

利用飞秒时间分辨光抽运探测技术研究了电子型掺杂La_2-xCe_xCuO₄(LCCO)高温超导材料的准粒子超快动力学过程.得到低温(T<0.7T_c)、转变温度附近(0.7T_c≤T≤T_c)和高温(T>T_c)三个温区内的动力学行为.研究发 关键词： 电子型掺杂高温超导体 飞秒时间分辨 准粒子 声子瓶颈     

The superconductivity and metallurgy of C15 materials: Hf-V and Zr-V

Variation of theT _c as a function of composition for the C15 materials of the systems Hf−V and Zr−V was investigated. Samples in the as cast and annealed conditions were examined by x-ray and optical metallography. None of the samples was found to be of single phase. For the Hf−V system,T _c increases to a constant value of about 9 K for the compositions between 36 and 60 at. %V. A slight increase ofT _c between 60 and 70 at. %V and a degradation inT _c above 80 at. %V were observed. As cast materials show the maximumT _c value of 9.4 K. Deviations from stoichiometry and heat treatments produce considerable changes in the microstructures but have little effect onT _c . A slight enhancement ofT _c for the alloy containing 80 at. %V is explained by the pressure on V₂Hf due to V phase by the differential thermal contraction. For the Zr−V system, maximumT _c value of 8–6 K was observed for alloys having 20–66 at. %V in as cast condition. Heat treatments cause the lowering ofT _c . Results indicate that the preparation of ZrV₂ superconducting material will need more careful control than would be necessary for HfV₂.     

Superconductivity and normal electrical conductivity of amorphous lead films nucleated with molybdenum

Lead films vapor quenched onto nucleating monolayers of Mo or W exhibit strong lattice disorder and can be considered to be amorphous. The amorphous-to-crystalline transformation temperatureT _tr is indicated by a sharp drop of the electrical resistivity in the course of annealing.T _tr is found to be proportional tod ^–2 for Pb thicknessd smaller than 30 nm. The superconducting transition temperatureT _c is by 0.6 to 1 K smaller in the amorphous state than after crystallization. In both states,T _c is proportional tod ^–1. Prenucleation with about half a monolayer of Mo leads to quite the sameT _c depression as observed earlier by Strongin et al. on Pb films vapor quenched onto predeposited films of SiO, Ge or Al₂O₃. For comparison, experiments have been carried out with 2.5 nm Ge predeposits. As with Mo prenucleation, a well defined transformation temperatureT _tr of about the same value has been observed.T _c of bulk amorphous Pb can be extrapolated to be about 6.6 K.     

Enhanced superconductivity in zirconium after H(D) implantation

Zirconium foils (superconducting transition atT _c =0.7 K) were implanted at liquid helium temperatures with hydrogen, deuterium and helium. In all cases a remarkable increase ofT _c was observed. Implantation of the inert He atoms leads only to the introduction of lattice defects, which is known to increaseT _c of Zr. However, the implanted H and D atoms exert an additional influence on the superconducting behavior based on a change of the electronic properties and an increase of the electron-phonon coupling. Introduction of lattice defects seems to account for theT _c increase to 1.49 K after He implantation, whereasT _c is even more enhanced by implantation of the hydrogen isotopes. The maximum values forT _c are 3.14 K for H and 4.65 K for D implantation. The concentration necessary to produce a saturation inT _c for both isotopes is H(D)/Zr0.13. The remarkably highT _c for the heavier isotope corresponds to an extreme inverse isotope effect. A smaller inverse isotope effect was found earlier in the Pd –H(D) system, where it could be explained by anharmonic effects.Dedicated to Prof. Dr. W. Buckel on the occasion of his 60th birthday     

Exact quantum partition function of the BCS model

The exact calculation of the reduced BCS model quantum partition function (QPF) in the thermodynamic limit is carried out by the path integration method. The expression for the QPF and the phase transition temperatureT _c in the regular phase coincide with the results of Bogolyubov. In the nonregular phase a temperature singularity appears in the expression for the QPF: the QPF diverges in the region of temperaturesT _c which are smaller than some critical temperatureT _c ^* , and it turns out that in all casesT _c ^* > T _c and the differenceT _c ^* –T _c is not small. The interpretation of the temperatureT _c ^* is given.     

Gap distribution and multigap-coupling in highT c 's

Gap coupling interaction is a necessary consequence if a superconducting system has a gap distribution, as found for the high-T _c oxocuprates, since the interaction has to result in a single critical temperatureT _c . This paper shows with the help of BCS gap-coupling equations and values of gap distribution, including gap weights from experiments, thatT _c values as observed are easily achievable with reasonable diagonal and off-diagonal coupling coefficients. Of course our phenomenologically derived coupling coefficients have to be verified from purely theoretical grounds. Most importantly, it is found that the highest gap contributes dominantly toT _c in spite of its low weight. Predictions for a point-contact tunneling spectroscopy are made.     

Critical currents in polycrystalline thin films of high-T c superconductors

Summary It is shown that the behaviour of the temperature dependence of the critical current in polycrystalline thin films of high-T _c superconductors depends crucially on the assumption made concerning the nature of the intergranular material. The usual assumption of a superconductor-insulator-superconductor (=SIS) ?sandwich? between each grain leads to a crossover fromI _c∼(1−T/T _c) toI _c∼(1−T/T _c)^3/2, for temperatures nearT _c (whereI _c is the critical current,T the absolute temperature, andT _c the superconducting transition temperature). Instead, for a superconductor-normal metal-superconductor (=SNS) sandwich the dependenceI _c∼(1−T/T _c)² is found for all temperatures. Consideration is given to the effect of self-magnetic field on the analysis. The comparison between expressions for continuous and granular systems is extended. Due to the relevance of its scientific content, this paper has been given priority by the Journal Direction.     

Ab initio study on the high superconducting transition temperature in calcium under high pressure

For calcium in the phases IV and V, we estimated the superconducting transition temperature T _c by the use of the Allen–Dynes formula. Setting the effective screened Coulomb repulsion constant μ* at 0.1 in the formula, we obtained T _c =23.42 K at 100 GPa for Ca-IV and T _c =15.87 K at 120 GPa for Ca-V. In order to clarify the origin of such high values of T _c , first, we investigated the band character of electrons and found that the high T _c is not necessarily related to the so called s–d transfer. Then we analyzed the electron–phonon coupling at each phonon mode in Ca-V where the highest T _c in elements has been experimentally observed. As a result, we discovered that an optical mode at the Γ point has the strongest electron–phonon coupling. Such phonon mode can exist only in the complex crystal structure of Ca-V, and the result shows that the high T _c seems to be closely linked with the complex crystal structures like Ca-IV and Ca-V.     

The relation betweenT c and anharmonicity in Sn-base A15 superconductors

The absolute value of the recoil-free fraction was measured accurately at three reference temperatures in the range 300 K down to 4 K, in two Sn-baseA 15 superconductors with disparate superconducting properties. The higher-T _c compound Nb₃Sn (T _c≈18K) exhibits low-temperature anharmonicity; this is in contrast to the lattice-dynamics of the low-T _c isomorph V₃Sn (T _c≈4K) in which it is observed that harmonic binding of the Sn atoms is prevalent down to low temperatures. The difference in the superconducting properties of the two compounds is shown to correlate with the considerable difference in their lattice-dynamics.     

Interfacial Adsorption in Two-Dimensional Potts Models

The interfacial adsorption W at the first-order transition in two-dimensional q-state Potts models is studied. In particular, findings of Monte Carlo simulations and of density-matrix renormalization group calculations at q=16 are consistent with the analytic result, obtained in the Hamiltonian limit at large values of q, that Wt ^–1/3 on approach to the bulk critical temperature T _c, t=|T _c–T|/T _c. In addition, the numerical findings allow to estimate corrections to scaling. Our study supports and quantifies a previous conclusion by Bricmont and Lebowitz based on low temperature expansions.     

Scanning tunneling microscopy/spectroscopy study of adsorption of C<Subscript>60</Subscript>F<Subscript>36</Subscript> molecules on the 7 × 7-Si(111) surface

Spatially resolved images of an individual C₆₀F₃₆ fluorofullerene molecules on Si(111)-7 × 7 surface have been obtained by means of scanning tunneling microscopy/spectroscopy (STM/STS). The presence of isomers with different symmetry (T, C ₃, C ₁) has been revealed in STM investigation of initial adsorption stage of C₆₀F₃₆ on silicon surface Si(111)-(7 × 7). The adsorbed fluorofullerene molecule can occupy any adsorption site of silicon surface (corner site, faulted half, unfaulted half) that indicates for strong molecule-substrate interaction. The HOMO-LUMO gap of the adsorbed C₆₀F₃₆ molecules have been estimated from current image tunneling spectroscopy (CITS) and z(V) with engaged feedback measurements. The value of HOMO-LUMO gap observed experimentally was 3 eV. The C₆₀F₃₆ molecules adsorption on Si(111)-(7 × 7) surface was stable and kept equilibrium configuration during several hours.     

Effect of annealing temperature on some physical properties of MgB2 by using the Hall probe ac-susceptibility method

A commercially available powder of MgB₂ is used as starting material for the examination of the influence of the annealing temperature on the properties of this intermediate-T_c superconductor. We performed scanning electron microscopy (SEM) and Hall ac-susceptibility measurements as a function of temperature and ac-field amplitude on samples annealed at 650, 750, 850 and 950 °C. The imaginary part of ac-susceptibility measurements is used to calculate both the inter-granular critical current density, J_c(T_p) and density of pinning force, α_j(0). It was observed that all T_c, J_c(T_p) and α_j(0) exhibit a non-monotonic behavior on the annealing temperature range studied in this work. T_c is measured to be 39.85±0.02 K and J_c(T_p) is estimated to be as high as 60 A/cm² at 39.2 K for the sample annealed at 850 °C. The peak temperature, T_p, in the imaginary part of the ac-susceptibility curves shifts to lower temperatures with both decreasing the annealing temperature and increasing the amplitude of the ac-magnetic fields. A comparison of the experimental ac-susceptibility data with theoretical critical-state models that are currently available is performed. SEM investigations showed that the grain size increases, and the grain connectivity improves when the annealing temperature increases up to 850 °C. The possible reasons for the observed changes in transport, microstructure and magnetic properties due to annealing temperature are discussed.     

Pressure effects on the superconducting transition of ytterbium doped Ce0.6Yb0.4FeAsO0.9F0.1

The Effect of pressure on the superconducting transition temperature of Yb doped Ce_0.6Yb_0.4FeAsO_0.9F_0.1 has been investigated for the first time using resistivity and magnetization studies. Increase in chemical pressure by substitution of smaller Yb³⁺ ions in place of Ce³⁺ ions results in a significant enhancement of T_c from 38 K (Yb free) to 47 K (40% Yb). Enhancement in T_c with external pressure has been observed for this compound up to a maximum value of T_c = 48.7 K at 1 GPa, beyond which T_c starts decreasing monotonously. (© 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)     

Size effects in the exciton energy and first-order phase transitions in CuCl nanocrystals in glass

The absorption spectra and the melting and crystallization kinetics of CuCl nanocrystals in glass are investigated in the range of particle radii 1–30 nm. Three discontinuities are found on the curves representing the size dependence of the melting point T _m(R) and the crystallization point T _c(R). As the particle radius gradually decreases from 30 nm in the range R⩽12.4 nm there is a sudden 60° drop in the temperature T _c in connection with the radius of the critical CuCl nucleus in the melt. A 30° drop in T _m is observed at R=2.1 nm, and a second drop of 16° in the temperature T _c is observed for CuCl particles of radius 1.8 nm. The last two drops are associated with changes in the equilibrium shape of the nanoparticles. In the range of smaller particles, R⩽1.34 nm the T _c(R) curve is observed to merge with the T _m(R) curve, owing to the disappearance of the work of formation of the crystal surface during crystallization of the melt as a result of the zero surface tension of CuCl particles of radii commensurate with the thickness of the effective surface layer. An increase in the size shift of the exciton energy is observed in this same range of CuCl particle radii (1–1.8 nm). The size dependence of the melting and crystallization temperatures of the nanoparticles is attributed to variation of the free energy in the surface layer of a particle. Fiz. Tverd. Tela (St. Petersburg) 41, 310–318 (February 1999)     

Studies of chemical diffusion in La1-X SrXCoO3-δ

Recent investigations of superconductivity in carbon nanotubes have shown that a single-wall zig-zag nanotube can become superconducting at around 15?K. Theoretical studies of superconductivity in nanotubes using the traditional phonon exchange model, however, give a superconducting transition temperature T _c less than 1?K. To explain the observed higher critical temperature we explore the possibility of the plasmon exchange mechanism for superconductivity in nanotubes. We first calculate the effective interaction between electrons in a nanotube mediated by plasmon exchange and show that this interaction can become attractive. Using this attractive interaction in the modified Eliashberg theory for strong coupling superconductors, we then calculate the critical temperature T _c in a single-wall nanotube. Our theoretical results can explain the observed T _c in a single-wall nanotube. In particular, we find that T _c is sensitively dependent on the dielectric constant of the medium, the effective mass of the electrons and the radius of the nanotube. We then consider superconductivity in a bundle of single-wall nanotubes and find that bundling of nanotubes does not change the critical temperature significantly. Going beyond carbon nanotubes we show that in a metallic hollow nanowire T _c has some sort of oscillatory behaviour as a function of the surface number density of electrons.     

A generalization of the standard formula for the electrical resistivity of normal rare-earth metals

A unified approach to superconductivity is presented using natural extensions of weak coupling BCS theory. Multiphonon-multiband interactions cause a multigap opening atT _c , with cooperative pairing in all bands incorporated via interband interactions. Strong increases inT _c are found due to interband-induced gap coupling. Model calculations for the experimentally observed gap distribution are presented.     

Superconducting properties and structure of ion bombarded Nb layers

The influence of ion bombardment on the superconducting transition temperature T_c and the structure of thin evaporated niobium layers has been investigated as a function of ion species and layer purity. Irradiation through pure layers with neon ions and fluences of typically 1016 ions/cm² leads to relatively small T_c decreases (δT_c × 0.5 K), while in oxygen contaminated layers larger effects depending on oxygen concentration are observed. Homogeneous implantation of chemically active impurities (nitrogen, oxygen) also drastically depresses T_c reaching the detection limit of 1.2K at a concentration of 15 at. %N. The T_c depressions correlate with a lattice parameter expansion of the Nb bcc structure at a rate of about 0.1 %per 1 at. % impurity.