LOCV calculation for the uniform electron fluid at finite temperature

The free energy of the homogeneous electron fluid at finite temperature is obtained using the lowest order constrained variational (LOCV) method. In order to test the convergence of cluster expansion series the three-body cluster terms are calculated with the LOCV correlation functions. The results agree reasonably with those of Monte Carlo, coupled-cluster, perturbational expansion etc, techniques at zero temperature. The flashing and critical temperatures as well as the critical exponent are found to be about 0.6, 1.3 eV and 0.384 respectively. A similar liquid-gas phase transition to that of nuclear matter and liquid He³ is observed. Received 15 April 2002 / Received in final form 19 October 2002 Published online 4 February 2003 RID="a" ID="a"e-mail: modarres@khayam.ut.ac.ir     

Phase diagram of the spin extended model

The quantum phase transition in the ground state of the extended spin S = 1/2 XY model has been studied in detail. Using the exact solution of the model the low temperature thermodynamics, as well as the ground state phase diagram of the model in the presence of applied uniform and/or staggered magnetic field are discussed. Received 29 November 2002 / Received in final form 24 February 2003 Published online 11 April 2003 RID="a" ID="a"e-mail: japa@iph.hepi.edu.ge     

Broad-band dielectric spectroscopy of Ba 2NaNb 5O 15 single crystal

Barium sodium niobate (BNN) single crystals are studied by IR spectroscopy, time-domain THz transmission spectroscopy, HF coaxial wave-guide technique and LF dielectric spectroscopy to cover the frequency range 10²-10¹⁴ Hz in a wide temperature interval. The dielectric response parallel and perpendicular to the polar c-axis is discussed. The ferroelectric transition at T _c = 830 K is driven by a relaxational soft mode coupled with another central-mode type relaxation which both gradually disappear on cooling in the ferroelectric phase. Below T _i the parameters of the expected IR active amplitudon were estimated. The low-temperature permittivity increase on cooling for the field direction has been explained by an incipient proper ferroelectric-ferroelastic transition driven by an IR and Raman active B₂-symmetry soft mode. Received 24 August 2002 Published online 19 December 2002 RID="a" ID="a"e-mail: buixader@fzu.cz     

3d Monte Carlo simulation of site-bond continuum percolation of spheres

We present off-lattice Monte Carlo simulations of site-bond percolation of semi-penetrable spheres or, equivalently, of hard spheres with a finite bond range. We will show that the crucial parameter is the effective volume fraction ( φ_e), i.e. the volume that is occupied or within the bond range of at least one particle. For the equivalent system of semi-penetrable spheres 1 - φ_e is the porosity. The bond percolation threshold (p _b) can be described in terms of φ_e by a simple analytical expression: log(φ_e)/log(φ_ec) + log(p _b)/log(p _bc) = 1, with p _bc = 0.12 independent of the bond range and φ_ec a constant that decreases with increasing bond range. Received: 10 March 2003 / Accepted: 23 April 2003 / Published online: 21 May 2003 RID="a" ID="a"e-mail: jean-christophe.gimel@univ-lemans.fr     

Vortex matter in lead nanowires

Theoretical and experimental magnetizations of lead nanowire arrays well below the superconducting transition temperature T_c are described. The magnetic response of the array was investigated with a SQUID magnetometer. Hysteretic behaviour and phase transitions have been observed in sweeping up and down the external magnetic field at different temperatures. The Meissner and Abrikosov states were also experimentally observed in this apparently type-I superconductor. This fact brings to the fore the non-trivial behaviour of the critical boundary κ _c ( = 1/ in bulk materials) between type-I and type-II phase transitions at mesoscopic scales. The time-independent Ginzburg-Landau equations particularized to cylindrically symmetric configurations enable one to explain and reproduce the experimental magnetization curves within 10% of error. Received 16 January 2003 / Received in final form 27 March 2003 Published online 23 May 2003 RID="a" ID="a"e-mail: stenuit@fynu.ucl.ac.be     

Possible phases of the two-dimensional Hubbard model

We present a stability analysis of the 2D t - t' Hubbard model on a square lattice for various values of the next-nearest-neighbor hopping t' and electron concentration. Using the free energy expression, derived by means of the flow equations method, we have performed numerical calculation for the various representations under the point group C _4ν in order to determine at which temperature symmetry broken phases become more favorable than the symmetric phase. A surprisingly large number of phases has been observed. Some of them have an order parameter with many nodes in -space. Commonly discussed types of order found by us are antiferromagnetism, d _{x2 - y2} -wave singlet superconductivity, d-wave Pomeranchuk instability and flux phase. A few instabilities newly observed are a triplet analog of the flux phase, a particle-hole instability of p-type symmetry in the triplet channel which gives rise to a phase of magnetic currents, an s^*-magnetic phase, a g-wave Pomeranchuk instability and the band splitting phase with p-wave character. Other weaker instabilities are found also. A comparison with experiments is made. Received 25 July 2002 / Received in final form 28 November 2002 Published online 14 February 2003 RID="a" ID="a"Current address: Département de physique and Centre de recherche sur les propriétés électroniques de matériaux avancés, Université de Sherbrooke, Sherbrooke, Québec, Canada J1K 2R1 e-mail: vaha@physique.usherb.ca     

Size dependence of freezing temperature and structure instability in simulated Lennard-Jones clusters

Liquid Lennard-Jones clusters of 14 different sizes from N=55 to 923 particles were cooled down to find their temperature of liquid-solid transition and the internal structure of the solidified clusters. The decrease of the cluster temperature was attained by a gradual change of the system temperature in Monte Carlo simulations. The liquid-to-solid transition was found by analysis of the specific heat as well as by detection of the structural units of face-centred cubic, hexagonal close-packed and decahedral type. It was observed that near the detected transition temperature the solid-like cluster structure is not always stable and fluctuates between solid and liquid states. The fluctuations of the state were observed frequently for small clusters with N ≤147, where the temporary solid structure is created by a large part of internal atoms. Manual inspection of cluster structural data and the 10%N condition for minimal number of atoms as centres of solid-like units enable detection of stable cluster solidification at freezing temperature. It was found that the freezing temperature of all clusters, with the exception of N=55, decreases linearly with N^-1/3. The extrapolated freezing temperature of the bulk LJ system is 13% lower than the experimental value of argon. After freezing, the solid phase remains but some atoms close to the cluster surface are not firmly included into the structure and oscillate mainly between solid structure and disordered one.     

Isomerization and dissociation of small (CH <Emphasis Type="Bold">3</Emphasis>CN) <Emphasis Type="Bold">n</Emphasis> molecular clusters: a computational study

The isomerization and evaporation processes in the neutral homogeneous (CH₃CN)_n molecular clusters (n = 2-7) have been investigated using classical molecular dynamics simulations. The evaporation rate constants and the kinetic energy release in the dissociation have been analysed as a function of the cluster size and as a function of the internal energy in the parent cluster. The competition between monomer and dimer ejections has been also carefully studied. All the dynamical properties in these dissociative processes have been discussed in relation to the static properties of the clusters involved in the dissociation and also in relation to the solid-liquid like transition which appears in these homogeneous molecular clusters. Received 19 November 2002 / Received in final form 5 February 2003 Published online 29 April 2003 RID="a" ID="a"e-mail: pascal.parneix@ppm.u-psud.fr RID="b" ID="b"Laboratoire associé à l'université Paris-Sud.     

Magnetic phases in Mn<Subscript>1</Subscript>_<Subscript>x</Subscript>Fe<Subscript>x</Subscript>WO<Subscript>4</Subscript> studied by neutron powder diffraction

The magnetic structures of Mn_1-xFe_xWO₄ with x = 0.0, 0.16, 0.21, 0.225, 0.232, 0.24, 0.27, 0.29, and 1.0 were refined from neutron powder diffraction data. The magnetic phase diagram could be completed in the coexistence range of different magnetic structures up to x = 0.29. For the magnetic state at 1.5 K a commensurate antiferromagnetic structure with a propagation vector = (±1/4, 1/2, 1/2) was found for x ⩽ 0.22 while the magnetic spins order with = (1/2, 0, 0) for x ≥ 0.22. In the latter phase, additionally, weak magnetic reflections indexed to an incommensurate ordering with = (- 0.214, 1/2, 0.457) occur in the diffraction pattern up to x = 0.29 indicating the occurence of a reentrant phase. For 0.12 ⩽ x ⩽ 0.29 the low temperature phases are separated from a magnetic high temperature phase showing only magnetic reflections indexed to a spin arrangement with = (1/2, 0, 0). The magnetic phase diagram is discussed qualitatively considering random superexchange between the statistically distributed Mn²⁺- and Fe²⁺-ions in the coexistence range 0.12 ⩽ x ⩽ 0.29 of different magnetic structures related to those of pure MnWO₄ and FeWO₄. Received 9 October 2002 Published online 14 March 2003     

Electronic structure and metal-insulator transition in SrTi 1 - x Ru xO 3

We studied the changes in the electronic structure of SrTi_1-xRu_xO₃ across the metal-insulator transition. The parent compound, SrTiO₃, is a well known diamagnetic insulator; whereas the doped compound, SrTi_1-xRu_xO₃, becomes a ferromagnetic metal above x _C = 0.35. The techniques used in the study were photoemission (PES) and O 1 s X-ray absorption (XAS) spectroscopy. The experimental spectra were analyzed in terms of band structure and Hubbard model calculations. The PES and XAS spectra of SrTi_1-xRu_xO₃ show the Ru 4 d bands growing in the band gap of SrTiO₃ . The analysis in terms of the Hubbard model indicates that the Ti 3 d and Ru 4 d bands are mostly decoupled. This suggests that the metal-insulator transition is a percolation transition like that of metals embedded in a rare gas matrix. Electron correlation effects are present in this system, but they do not seem to play a major role in the transition. Received 10 September 2001     

Second harmonic generation in layered TunS2 in the vicinity of the low-temperature phase transitions

Second-harmonic generation in the ternary layered semiconductor TlInS₂ excited with the wavelength λ = 1.06 μm of YAG: Nd^{3 +} laser is investigated in the temperature range corresponding to the low-temperature phase transitions. It is shown that the intensity of the second-harmonic signal corresponding to the non-linear coefficients d_eff, d₂₁, d₂₂ reveals peculiarities close to the commensurate-incommensurate phase transitions. The temperature hysteresis of the second-harmonic signal in the low-temperature region (below and close to T_i2 = 206K) is explained assuming that an incomplete lock-in transition in TlInS₂ takes place at T_c1 =204K within the temperature range between a ferroelectric (T_c2 = 201K) and an incommensurate (T_i2 = 206 K) phases. It is shown that the monoclinic point group symmetry C₂ is preserved also at temperatures lower than the phase transition temperature Tc4 = 79K to a weak ferroelectric state.     

Isomorphous phase transition and orientational freezing in hexagonal mixed crystal C 70(1 - x) C60x. A pseudospin model

A four-state pseudospin model is constructed for the isomorphous phase transition hcp-2↦hcp-1 in pure C₇₀ and in C₇₀-rich mixed crystal C _{70(1 - x)} C_60x. With the specific anisotropic pseudospin interactions adapted to the C₇₀ crystal the model is equivalent to a two-state Ising model in a temperature-dependent field. Replica symmetric state of the model is shown to approach the critical point when the width of distribution of random fields and/or of random bonds increases. The temperature of the phase transition and the phase equilibrium temperature then are practically constant, whereas the experiment shows their strong decrease with x. The main effect of dilution resides in an x-dependence of the model parameters. Dilatometric data on the hexagonal C _{70(1 - x)} C_60x are used to fit these parameters. A metastable disordered phase subsisting below the phase transition is discovered in a range of the model parameters and is shown to be responsible for the macroscopic behaviour of the system. A good agreement with experimental data is obtained for the spontaneous strain and for the x-dependence of the hysteresis. Received 20 April 2001 and Received in final form 26 September 2001     

Phase transitions in generalized chiral or Stiefel's models

We study the phase transition in generalized chiral or Stiefel's models using Monte Carlo simulations. These models are characterized by a breakdown of symmetry O(N)/O(N-P). We show that the phase transition is clearly first order for when P=N and P=N-1, contrary to predictions based on the renormalization group in expansion but in agreement with a recent non perturbative renormalization group approach. Received 7 October 1999     

Universal properties of shortest paths in isotropically correlated random potentials

We consider the optimal paths in a d-dimensional lattice, where the bonds have isotropically correlated random weights. These paths can be interpreted as the ground state configuration of a simplified polymer model in a random potential. We study how the universal scaling exponents, the roughness and the energy fluctuation exponent, depend on the strength of the disorder correlations. Our numerical results using Dijkstra's algorithm to determine the optimal path in directed as well as undirected lattices indicate that the correlations become relevant if they decay with distance slower than 1/r in d = 2 and 3. We show that the exponent relation 2ν - ω = 1 holds at least in d = 2 even in case of correlations. Both in two and three dimensions, overhangs turn out to be irrelevant even in the presence of strong disorder correlations. Received 20 December 2002 / Received in final form 10 April 2003 Published online 20 June 2003 RID="a" ID="a"e-mail: schorr@lusi.uni-sb.de     

Universal crossing probabilities and incipient spanning clusters in directed percolation

Shape-dependent universal crossing probabilities are studied, via Monte Carlo simulations, for bond and site directed percolation on the square lattice in the diagonal direction, at the percolation threshold. In a dynamical interpretation, the crossing probability is the probability that, on a system with size L, an epidemic spreading without immunization remains active at time t. Since the system is strongly anisotropic, the shape dependence in space-time enters through the effective aspect ratio r _eff = ct/L ^z, where c is a non-universal constant and z the anisotropy exponent. A particular attention is paid to the influence of the initial state on the universal behaviour of the crossing probability. Using anisotropic finite-size scaling and generalizing a simple argument given by Aizenman for isotropic percolation, we also obtain the behaviour of the probability to find n incipient spanning clusters on a finite system at time t. The numerical results are in good agreement with the conjecture. Received 10 February 2003 Published online 20 June 2003 RID="a" ID="a"e-mail: turban@lpm.u-nancy.fr RID="b" ID="b"UMR CNRS 7556     

Monte Carlo calculations on the gauge Potts model

Theq-state gauge Potts modelP _q ind-dimensions has been studied using Monte Carlo techniques. Ford=2 no phase transitions were detected. TheP ₂ model ford=3 shows a second order phase transition. On the other hand, all thed=3 (q2) andd=4 cases studied show first order phase transitions. In these cases, it was possible to estimate transition coupling parameters as well as latent heat. For selected cases, a study of the behavior of the Wilson loop factor was done.Partially supported by CONICET, CIC Pcia. de Buenos Aires and SUBCYT, Argentina     

Monte Carlo calculations of angular momentum projected many-body matrix elements in the Pairing Plus Quadrupole Model

We extend the recently presented formalism for Monte Carlo calculations of the partition function, for both even and odd particle number systems (Phys. Rev. C 59, 2500 (1999)), to the calculation of many-body matrix elements of the type <ψ| e ^{- βℋ}|ψ> where |ψ> is a many-body state with a definite angular momentum, parity, neutron and proton numbers. For large β such matrix elements are dominated by the lowest eigenstate of the many-body Hamiltonian ℋ, corresponding with a given angular momentum parity and particle number. Emphasis is placed on odd-mass nuclei. Negligible sign fluctuations in the Monte Carlo calculation are found provided the neutron and proton chemical potentials are properly adjusted. The formalism is applied to the J ^π = 0⁺ state in ¹⁶⁶ Er and to the J ^π = 9/2^-, 13/2⁺, 5/2^- states in ¹⁶⁵ Er using the pairing-plus-quadrupole model. Received: 28 April 2000 / Accepted: 20 September 2000     

Normal state conduction in Gd(Ba<Subscript>2–x</Subscript>Pr<Subscript>x</Subscript>)Cu<Subscript>3</Subscript>O<Subscript><Emphasis Type="Bold">7+δ</Emphasis></Subscript>

The normal state resistivity of single phase polycrystalline Gd(Ba_2–xPr_x)Cu₃O₇₊ samples with 0.0x0.50 have been investigated. There is a distinct metal-insulator transition at and a superconductor-insulator transition at with the increase of x. The two-dimensional variable range hopping is dominant in the normal state resistivity of the samples. The localization length, hopping range, and hopping energy of carriers show that Pr doping strongly localizes the carriers in normal state, and finally causes the suppression of superconductivity.     

Computational investigations of inhomogeneous elastic effects near phase transitions

Abstract

We present different approaches to computer simulations of the order-disorder phase transition in thiocyanate crystals. In these systems the order parameter is coupled to the strain by coupling of the type ?²ε. This coupling plays the dominant role in the behavior of the system below T _c. Molecular Dynamics and Monte Carlo techniques give the proper temperature dependence of the order parameter and the behavior of the fluctuations similar to that observed experimentally. The ab initio calculations allow us to render properly the structural properties of crystals like KSCN and additionally can become the basis for more realistic phenomenological models.