Overall values of conventional discrepancy indices for crystals with heavy atoms. Part I—Results for a triclinic crystal when the model consists of the heavy atoms and a part of light atoms

The joint probability density functions of the normalized structure amplitudes of the structure and the model (i.e.,y _N andy _p ^c ) are derived for triclinic crystals containing heavy atoms (1, 2 and many) by taking the model to consist of the heavy atoms and a part of the light atoms in the unit cell. These functions are derived for the two cases where the model is completely correct (i.e., the related case) and where the model is completely wrong (i.e., the unrelated case) in terms of the fractional contributions to the local mean intensity from the heavy atoms and all known atoms (i.e., σ _1h ^/2 and σ ₁ ² ) as parameters. These functions are then used to obtain the theoretical local values of 〈y _N〉 and 〈|y _N ⁿ − σ ₁ ⁿ (y _P ^c ) ⁿ |〉,n=1, 2. A method of using these results to compute the theoretical overall values ofR(F) andR(I) for the related and unrelated cases is briefly described. A comparison of the observed values of these indices with their theoretical values for the related and unrelated cases would help in determining the correctness of the proposed trial structure. Contribution No. 548     

Anisotropic impurity scattering in palladium silver alloys

Measurements have been made of the Hall coefficientR of some alloys of silver in palladium over the temperature range 1°K to 120°K. The alloys contain between ∼1 and ∼10 at.-% silver. Values ofR were also obtained at room temperature and these were in good agreement with earlier published work. The values ofR are negative in all the alloys, and |R| increases both on reducing the temperature and increasing the silver concentration,c. Below ∼10°K, |R| becomes independent of temperature but shows a linear dependence onc, increasing by a factor of 2.5 over the concentration range measured. This increase is too great to be accounted for in terms of band structure changes alone, so we have examined the effects of anisotropic impurity scattering. To a first approximation it can be shown thatR is proportional to an anisotropy parameterA, defined asA=〈τ ²(k)〉/〈τ(k)〉², whereτ(k) represents the relaxation time of an electron in a statek, and 〈〉 is an average over the Fermi surface. In palladium we assume that the majority of the current is carried by the s-electrons. In the presence of silver impurities these electrons can be scattered into s-states or d-states with relaxation times given byτ _ss α1/c(1−c) andτ _sd α1/c ²(1−c) respectively. FollowingPlate we have assumed thatτ _ss is isotropic and thatτ _sd is anisotropic, leading to an overall anisotropic relaxation time for impurity scattering. We then find the parameterA increases approximately linearly with silver content, in accordance with our experimental results.     

Statistical mechanics of braided Markov chains: I. Analytic methods and numerical simulations

We investigate numerically and analytically the statistics of Markov chains on so-called braid (B _n ) and locally free (ℒℱ _n ) groups. Namely, we compute the mean length 〈μ〉 and the variance 〈μ²〉−〈μ〉² of the shortest word which remains after applying of all group relations to the randomly generatedN-letter word (Markov chain). We express the conjecture (numerically justified) that the mean value 〈μ〉 for the random walk on the groupB _n (n≫1) coincides with high accuracy with the same value for the random walk on the “locally free group weth errors” if the number of errors is of order of 20%.     

Realization of a heavily doped and fully compensated semiconductor state in a crystalline semiconductor with a deep impurity band

We use the data on the pressure (up to P=1.5 GPa) and field (up to H=17 kOe) dependence of the Hall coefficient and the resistivity at 77.6 and 300 K in p-CdSnAs₂〈Cu〉 to calculate the effective kinetic characteristics of the charge carriers, the density and mobility of the conduction electrons and the holes of the deep acceptor and valence bands, in an interval of excess-acceptor densities N _ext ranging from 10¹⁰–10¹⁷ cm⁻³. We establish that in a heavily doped semiconductor with a deep impurity band at the tail of the density of states of the intrinsic band, with unequal donor and acceptor densities, a a heavily doped and fully compensated semiconductor state is realized under hydrostatic compression. The threshold value of the pressure that initiates the transition into such a state, P _c, depends on the extent to which the impurity band is populated. In p-CdSnAs₂〈Cu〉 at N _ext=N _A, where N _A is the density of deep acceptors, and T⩽77.6 K the value of P _c amounts to 10⁻⁴ GPa. As the population of the deep acceptor band grows, P _c increases and in the limit becomes infinite. We discuss the special features of the electrophysical properties of p-CdSnAs₂〈Cu〉 arising from the absence of an energy gap between the states of the conduction band and those of the deep acceptor band. Zh. éksp. Teor. Fiz. 111, 562–574 (February 1997)     

Orientation dependence of electrical properties of 0.96Na<Subscript>0.5</Subscript>Bi<Subscript>0.5</Subscript>TiO<Subscript>3</Subscript>-0.04BaTiO<Subscript>3</Subscript> lead-free piezoelectric single crystal

In this paper, a single crystal of 0.96Na_0.5Bi_0.5TiO₃-0.04BaTiO₃ with dimensions of Φ 30×10 mm was grown by the top-seeded-solution growth method. X-ray powder diffraction results show that the as-grown crystal possesses the rhombohedral perovskite-type structure. The dielectric, piezoelectric and electrical conductivity properties were systematically investigated with 〈001〉, 〈110〉 and 〈111〉 oriented crystal samples. The room-temperature dielectric constants for the 〈001〉, 〈110〉 and 〈111〉 oriented crystal samples are found to be 650, 740 and 400 at 1 kHz. The (T _m, ε _m) values of the dielectric temperature spectra are almost independent of the crystal orientations; they are (306°C, 3718), (305°C, 3613) and (307°C, 3600) at 1 kHz for the 〈001〉, 〈110〉 and 〈111〉 oriented crystal. The optimum poling conditions were obtained by investigating the piezoelectric constants d ₃₃ as a function of poling temperature and poling electric field. For the 〈001〉 and 〈110〉 crystal samples, the maximum d ₃₃ values of 146 and 117 pC/N are obtained when a poling electric field of 3.5 kV/mm and a poling temperature of 80°C were applied during the poling process. The as-grown 0.96Na_0.5Bi_0.5TiO₃-0.04BaTiO₃ crystal possesses a relatively large dc electrical conductivity, especially at higher temperature, having a value of 1.98×10⁻¹¹ Ω⁻¹⋅m⁻¹ and 3.95×10⁻⁹ Ω⁻¹⋅m⁻¹ at 25°C and 150°C for the 〈001〉 oriented crystal sample.     

Anisotropy of rotation of nitroxide probes in nematogenic liquid crystals

An electron paramagnetic resonance (EPR) line shape simulation for nitroxide spin probes in the motional narrowing region was carried out assuming axially symmetricg andA tensors and with different anisotropies of rotationN (=R _∥/R _⊥) whereR _∥ andR _⊥ are, respectively, elements of the diffusion tensor along and perpendicular to its principal axisz′. In addition, it was assumed that the principal axes of the diffusion tensor coincide with the molecular axes. Each of three casesz′=x,z′=y andz′=z, which result from cyclic permutations of the molecular axesx, y andz with thez′,y′ andx′ axes of the diffusion tensor, yields its typical EPR spectrum characterized by the relative intensities of the low-, center- and high-field lines. The parameter δ defined by and calculable from the intensities of the three lines was found to vary linearly withN for thez′=x andz′=y cases and, as anticipated, to be practically constant at a value of 1 for thez′=z case. This suggested a method for estimatingN for a probe from its EPR spectrum. Experimental spectra over a narrow temperature range (1°C) in the vicinity of the nematic-to-isotropic transition (about 34.6°C) ofN-(4-n-butylbenzilidene)-4-amino-2,2,6,6-tetramethylpiperidine-1-oxide at a mole fraction of 1·10⁻³ in 4-n-pentyl-4′-cyanobiphenyl showed a pattern of peak heights characteristic of thez′=x case with δ values that gave, neglecting effects of the mean field, higher and lowerN values in the nematic and isotropic regions, respectively. Analysis of other similar systems in the literature gave similar results.     

Λ and K s 0 production in pC collisions at 10 GeV/c

The experimental data from the 2-m propane bubble chamber have been analyzed for pC → Λ(K _s ⁰ )X reactions at 10 GeV/c. The estimation of experimental inclusive cross sections for Λ and K _s ⁰ production in the p ¹²C collision is equal to σ_Λ = (13.3 ± 1.7) mb and σ _{K s} ⁰ = (4.6 ± 0.6) mb, respectively. The measured 〈Λ〉/〈π⁺〉 ratio from pC reaction is equal to (5.3 ± 0.8) × 10⁻², and it is approximately two times larger than the 〈Λ〉/〈π⁺〉 ratio simulated by the FRITIOF model and than that of experimental pp reactions at the same energy. The text was submitted by the authors in English.     

Lattice mechanical properties of noble and transition metals

A model pseudopotential depending on an effective core radius but otherwise parameter free is used to study the interatomic interactions, phonon dispersion curves (inq and r-space analysis), phonon density of states, mode Grüneisen parameters, dynamical elastic constants (C ₁₁,C ₁₂ andC ₄₄), bulk modulus (B), shear modulus (C′), deviation from Cauchy relation (C ₁₂–C ₄₄), Poisson’s ratio (σ), Young’s modulus (Y), behavior of phonon frequencies in the elastic limit independent of the direction (Y ₁), limiting value in the [110] direction (Y ₂), degree of elastic anisotropy (A), maximum frequencyω _max, mean frequency 〈ω〉, 〈ω ²〉^1/2=(〈ω〉/〈ω ⁻¹〉)^1/2, fundamental frequency 〈ω ²〉, and propagation velocities of the elastic constants in Cu, Ag, Au, Ni, Pd, and Pt. The contribution of s-like electrons is calculated in the second-order perturbation theory for the model potential while that of d-like electrons is taken into account by introducing repulsive short-range Born-Mayer like term. Very recently proposed screening function due to Sarkar et al. has been used to obtain the screened form factor. The theoretical results are compared with experimental findings wherever possible. A good agreement between theoretical investigations and experimental findings has proved the ability of our model potential for predicting a large number of physical properties of transition metals.     

Smoothening transition of a two-dimensional pressurized polymer ring

We revisit the problem of a two-dimensional polymer ring subject to an inflating pressure differential. The ring is modeled as a freely jointed closed chain of N monomers. Using a Flory argument, mean-field calculation and Monte Carlo simulations, we show that at a critical pressure, p_c ∼ N^-1, the ring undergoes a second-order phase transition from a crumpled, random-walk state, where its mean area scales as 〈A〉 ∼ N, to a smooth state with 〈A〉 ∼ N². The transition belongs to the mean-field universality class. At the critical point a new state of polymer statistics is found, in which 〈A〉 ∼ N^3/2. For p ≫ p_c we use a transfer-matrix calculation to derive exact expressions for the properties of the smooth state.     

Complex Wavelet Transform of the Bell States

By employing the technique of an integral within an ordered product (IWOP) of operators we recast the complex wavelet transform to a matrix element of the two-mode squeezing-displacing operator U ₂(μ,σ) between the mother wavelet vector 〈ψ| and the two-mode quantum state vector |f〉 to be transformed, i.e., we propose that 〈ψ|U ₂(μ,σ)|f〉 can be considered as a new kind of spectra for analyzing |f〉, this may have some potential applications in quantum information and calculation. As an example, we numerically calculate wavelet-transform spectrum for the Bell states, which may play a role of distinguishing them one from another.     

Theoretical evaluation of the overall values of unnormalized discrepancy indices for truncated data in crystals obeying Wilson distributions

Theoretical expressions for the local values of six types of unnormalized R-indices are derived for an imperfectly related incomplete model of a crystal (centrosymmetric and non-centrosymmetric) with truncated data which is characterized by a truncation limit y _t. These indices depend on the parameters σ ₁, D and y _t. In the situations of practical interest (i.e., σ ₁ ² >0·3 and y _t<0·2) R-indices for the centro-symmetric case decrease as y _tincreases while these for the non-centro-symmetric case remain more or less constant. Contribution No. 569     

Quasi-long-range order in the random anisotropy Heisenberg model

The random field and random anisotropy N-vector models are studied with the functional renormalization group in 4−ε dimensions. The random anisotropy Heisenberg (N=3) model has a phase with an infinite correlation length at low temperatures and weak disorder. The correlation function of the magnetization obeys a power law 〈m(r ₁)m(r ₂)〉∼|r ₁−r ₂|^{− 0.62ε}. The magnetic susceptibility diverges at low fields as χ∼H ^−1+0.15ε. In the random field N-vector model the correlation length is finite at arbitrarily weak disorder for any N>3. Pis’ma Zh. éksp. Teor. Fiz. 70, No. 2, 130–135 (25 July 1999) Published in English in the original Russian journal. Edited by Steve Torstveit.     

On certain correspondences among various coupled-cluster theories for closed-shell systems

In this paper certain correspondences have been shown among various formulations of coupled-cluster theories for many electron closed-shell systems. Specifically it is shown that (i) the energy functional using unitary ansatz of the form exp (T−T ⁺) is exactly sameorder by order inT with the size-consistent energy functional 〈ψ|H|ψ〉/〈ψ|ψ〉 recently obtained by us in coupled-cluster framework; (ii) in the framework of unitary ansatz of the form exp (T−T ⁺), both non-variational and variational approaches lead to identical equations upto any given order inT andT ⁺ inT∼T ₂ approximation; (iii) variational procedure using our size-consistent energy functional or using the functional obtained in the framework of unitary ansatz (as envisaged by Kutzelnigg) leads to energy in both cases, inT∼T ₂ approximation, for a total of quadratic powers inT andT ⁺, same as Cizek’s linearised coupled pair many electron theory energy; (iv) in case of practical calculation of the energy through the variational procedures using our size-consistent energy functional and the functional in unitary ansatz framework, there is a loss of upper bound.     

Spectral rigidity and eigenfunction correlations at the Anderson transition

The statistics of energy levels for a disordered conductor are considered in the critical energy window near the mobility edge. It is shown that, if the critical wave functions are multifractal, the one-dimensional gas of levels on the energy axis is compressible, in the sense that the variance of the level number in an interval is 〈 (δN)²〉∼χ〈N〉 for 〈N〉≫1. The compressibility, χ=η/2d, is given exactly in terms of the multifractal exponent η =d−D ₂ at the mobility edge in a d-dimensional system. Pis’ma Zh. éksp. Teor. Fiz. 64, No. 5, 355–360 (10 September 1996) Published in English in the original Russian journal. Edited by Steve Torstveit.     

Wave mechanics of two hard core quantum particles in A 1-D box

The wave mechanics of two impenetrable hard core particles in a 1-D box is analyzed. Each particle in the box behaves like an independent entity represented by a macro-orbital (a kind of pair waveform). While the expectation value of their interaction, 〈 V _HC (x) 〉, vanishes for every state of two particles, the expectation value of their relative separation, 〈 x 〉, satisfies 〈 x 〉≥λ/2 (or q ≥ π/d, with 2d=L being the size of the box). The particles in their ground state define a close-packed arrangement of their wave packets (with 〈 x 〉= λ/2, phase position separation Δϕ = 2π and momentum |q _o| = π/d) and experience a mutual repulsive force (zero point repulsion) f _o =h ²/2md ³ which also tries to expand the box. While the relative dynamics of two particles in their excited states represents usual collisional motion, the same in their ground state becomes collisionless. These results have great significance in determining a correct microscopic understanding of widely different many-body systems.     

Momenta and rapidity characteristics of the multiparticle production in 50 GeV/c π −-Emulsion collison

The momenta and rapidity characteristics of the particles produced in 50 GeV/c π ⁻-collision with emulsion nuclei have been studied with an emulsion stack exposed under a pulsed magnetic field. The longitudinal rapidity plots suggest that leading pion is attenuated strongly when passing through a heavy nucleus. The average net charge 〈N _s ⁺ −N _s ⁻ 〉 produced in the final state of the reaction rises rapidly from a negative to a positive value atN _h ⩽1 and attains a constant value⋍0.60±0.08 at allN _h ⩾7.     

Swelling of two-dimensional polymer rings by trapped particles

The mean area of a two-dimensional Gaussian ring of N monomers is known to diverge when the ring is subject to a critical pressure differential, p _c ∼ N ^-1. In a recent publication (Eur. Phys. J. E 19, 461 (2006)) we have shown that for an inextensible freely jointed ring this divergence turns into a second-order transition from a crumpled state, where the mean area scales as 〈A〉 ∼ N, to a smooth state with 〈A〉 ∼ N ². In the current work we extend these two models to the case where the swelling of the ring is caused by trapped ideal-gas particles. The Gaussian model is solved exactly, and the freely jointed one is treated using a Flory argument, mean-field theory, and Monte Carlo simulations. For a fixed number Q of trapped particles the criticality disappears in both models through an unusual mechanism, arising from the absence of an area constraint. In the Gaussian case the ring swells to such a mean area, 〈A〉 ∼ NQ, that the pressure exerted by the particles is at p _c for any Q. In the freely jointed model the mean area is such that the particle pressure is always higher than p _c, and 〈A〉 consequently follows a single scaling law, 〈A〉 ∼ N ² f (Q/N), for any Q. By contrast, when the particles are in contact with a reservoir of fixed chemical potential, the criticality is retained. Thus, the two ensembles are manifestly inequivalent in these systems. An erratum to this article is available at .     

Mean square number fluctuation for a fermion source and its dependence on neutrino mass for the universal cosmic neutrino background

Using the general formulation for obtaining chemical potentialμ of an ideal Fermi gas of particles at temperature T, with particle rest mass m₀ and average density 〈N〉/V, the dependence of the mean square number fluctuation 〈ΔN ²〉/V on the particle mass m₀ has been calculated explicitly. The numerical calculations are exact in all cases whether rest mass energym ₀c² is very large (non-relativistic case), very small (ultra-relativistic case) or of the same order as the thermal energy k_BT. Application of our results to the detection of the universal very low energy cosmic neutrino background (CNB), from any of the three species of neutrinos, shows that it is possible to estimate the neutrino mass of these species if from approximate experimental measurements of their momentum distribution one can extract, someday, not only the density 〈N _v〉/V but also the mean square fluctuation 〈Δ _v ² 〉/V. If at the present epoch, the universe is expanding much faster than thermalization rate for CNB, it is shown that our analysis leads to a scaled neutrino massm _v instead of the actual massm _0v .     

Jet multiplicity distributions: medium dependence in MLLA

We study the medium dependence of the multiplicity distributions in the modified leading logarithmic approximation. We focus in the enhancement in the number of branchings as the partons travel trough a dense medium created in a heavy-ion collision. We study the effect of a higher number of splittings in some jet observables by introducing the medium as a constant (f _med) in the splitting functions. Having as our ansatz for the quark and gluon jets mean multiplicities 〈n _G 〉=e ^{γ y} and 〈n _Q 〉=r ⁻¹e ^{γ y} , we study in an analytic approach the dependence with the medium (f _med) of the anomalous dimension (γ), the multiplicity ratio (r), and so the mean multiplicities. We also obtain the higher-order moments of the multiplicity distribution, what allows us to study its dispersion.     

Medium dependence of multiplicity distributions in MLLA

We study the modification of the multiplicity distributions in MLLA due to the presence of a QCD medium. The medium is introduced through a multiplicative constant (f _med) in the soft infrared parts of the kernels of the QCD evolution equations. Using the asymptotic ansatz for mean multiplicities of the quark and gluons, 〈n _G〉=e ^{γ y} and 〈n _Q〉=r ⁻¹e ^{γ y} , respectively, we study two cases: fixed γ as previously considered in the literature, and fixed α _s . We find opposite behaviors of the dispersion of the multiplicity distributions with increasing f _med in both cases. For fixed γ the dispersion decreases, while for fixed α _s it increases.