Modified density matrix renormalization group algorithm for the zigzag spin-1/2 chain with frustrated antiferromagnetic exchange: Comparison with field theory at large J(2)/J(1)

A modified density matrix renormalization group (DMRG) algorithm is applied to the zigzag spin-1/2 chain with frustrated antiferromagnetic exchange J(1) and J(2) between first and second neighbors. The modified algorithm yields accurate results up to J(2)/J(1) approximate to 4 for the magnetic gap Delta to the lowest triplet state, the amplitude B of the bond order wave phase, the wavelength lambda of the spiral phase, and the spin correlation length xi. The J(2)/J(1) dependences of Delta, B, lambda, and xi provide multiple comparisons to field theories of the zigzag chain. The twist angle of the spiral phase and the spin structure factor yield additional comparisons between DMRG and field theory. Attention is given to the numerical accuracy required to obtain exponentially small gaps or exponentially long correlations near a quantum phase transition.

Triangular Ising antiferromagnet in a staggered field

We study the equilibrium properties of the nearest-neighbor Ising antiferromagnet on a triangular lattice in the presence of a staggered field conjugate to one of the degenerate ground states. Using a mapping of the ground states of the model without the staggered field to dimer coverings on the dual lattice, we classify the ground states into sectors specified by the number of "strings." We show that the effect of the staggered field is to generate long-range interactions between strings. In the limiting case of the antiferromagnetic coupling constant J becoming infinitely large, we prove the existence of a phase transition in this system and obtain a finite lower bound for the transition temperature. For finite J, we study the equilibrium properties of the system using Monte Carlo simulations with three different dynamics. We find that in all the three cases, equilibration times for low-field values increase rapidly with system size at low temperatures. Due to this difficulty in equilibrating sufficiently large systems at low temperatures, our finite-size scaling analysis of the numerical results does not permit a definite conclusion about the existence of st phase transition for finite values of J. A surprising feature in the system is the fact that unlike usual glassy systems; a zero-temperature quench almost always leads to the ground state, while a slow cooling does not.

Dynamics and local structure of colossal magnetoresistance manganites

We report Extended X-ray Absorption Fine Structure and anelastic spectroscopy measurements on on hole doped manganese oxides La1-xCaxMnO3 which present the colossal magnetoresistance effect. EXAFS measurements were realized both in the absence and presence of an applied magnetic field of 1.1 Tesla, in a wide temperature range (between 330 and 77 K) and at various dopings (x = 0.25 and x = 0.33). The magnetic field orders the magnetic moments so favouring the electron mobility and the reduction of Mn-O octahedra distortions. We observe the presence of four short and two long Mn-O distances (1.93 and 2.05 Angstrom respectively) above and also below the metal-insulator phase transition. The overall distortion decreases but does not completely disappear in the metallic phase suggesting the possible coexistence of metallic and insulating regions at low temperatures. The magnetic field reduces the lattice distortions showing evidence of a microscopic counterpart of the macroscopic colossal magnetoresistance. We also present preliminary anelastic relaxation spectra in a wide temperature range from 900 K to 1 K on a sample with x = 0.40, in order to study the structural phase transitions and the lattice dynamics. A double peak has been observed at the metal-insulator transition in the imaginary part of Young's modulus. This double peak indicates that the metal-insulator transition could be a more complex phenomenon than a simple second order phase transition. In particular the peak at lower temperatures can be connected with the possible presence of inhomogeneous phase structures. Another intense dissipation peak has been observed corresponding to the structural orthorhombic-trigonal transition around 750 K.

Crystal chemistry of a new solid solution in the BaO-Bi2O3-Nb2O5 system: Ba-5x/2-Bi(1-x)5/3Nb5O15

A solid solution of the type Ba5x/2Bi(1-x)5/3Nb5O15 has been identified in the BaO-Bi2O3-Nb2O5 system for the first time. The limits of the solid solution are within the range 0.52 <= x <= 0.80. The compositions x = 0.52, 0.60, 0.72, 0.77, 0.78, and 0.80 were synthesized by the solid-state technique from the starting materials in stoichiometric quantities. The powder X-ray patterns of all the phases in the domain indicate a structural similarity to tetragonal tungsten bronzes (TTBs). The compositions below x = 0.52 and those above x = 0.80 exhibit barium niobate and bismuth niobate impurities, respectively. Single crystals of the composition x = 0.77 were obtained by the melt cooling technique. The crystal structure of Ba3.85/2Bi1.15/3Nb5O15 (x = 0.77) was solved in the tetragonal space group P4bm (No. 100) with a = 12.4938 (14) angstrom, c = 3.9519 (2) A, V = 616.87 (10) angstrom(3), and Z = 2 and was refined to an R index of 0.034. Dielectric measurements on all the phases indicate a typical relaxor behavior with a broad phase transition at T-m approximate to 300 K.

Freezing of a colloidal liquid subject to shear flow

A nonequilibrium generalization of the density-functional theory of freezing is proposed to investigate the shear-induced first-order phase transition in colloidal suspensions. It is assumed that the main effect of a steady shear is to break the symmetry of the structure factor of the liquid and that for small shear rate, the phenomenon of a shear-induced order-disorder transition may be viewed as an equilibrium phase transition. The theory predicts that the effective density at which freezing takes place increases with shear rate. The solid (which is assumed to be a bcc lattice) formed upon freezing is distorted and specifically there is less order in one plane compared with the order in the other two perpendicular planes. It is shown that there exists a critical shear rate above which the colloidal liquid does not undergo a transition to an ordered (or partially ordered) state no matter how large the density is. Conversely, above the critical shear rate an initially formed bcc solid always melts into an amorphous or liquidlike state. Several of these predictions are in qualitative agreement with the light-scattering experiments of Ackerson and Clark. The limitations as well as possible extensions of the theory are also discussed.

Magnetic, electric, and dielectric properties of FeCo alloy nanoparticles dispersed in amorphous matrix

Nanocrystalline Fe53Co47 alloy was synthesized by a single-step transmetallation chemical method at room temperature. The Fe53Co47 alloy nanoparticles of 77 and 47 wt% were dispersed in silica matrix by the sol-gel process using tetraethyl orthosilcate. Structural studies reveal that the as-prepared alloy powders are in bcc phase and silica is in an amorphous state. The phase-transition temperature and Mossbauer spectra analysis of the Fe-Co alloy establishes the homogeneous alloy formation. A saturation magnetization of 218 emu/g was obtained for pure FeCo alloy at room temperature. Scanning electron microscopic analysis demonstrates the hollow-sphere morphology for FeCo alloy particles. Magnetic nanocomposite consisting of 47 wt% FeCo-silica shows enhanced thermal stability over the native FeCo alloy. Electrical and dielectric properties of 47 wt% FeCo-silica nanocomposites were investigated as a function of frequency and temperature. It was found that the dielectric constants and dielectric loss were stable throughout the measured temperature (310-373 K). Our results indicate that FeCo-silica nanocomposite is a promising candidate for high-frequency applications. (C) 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

Temperature dependent free energy surface of polymer folding from equilibrium and quench studies

Langevin dynamics simulation studies have been employed to calculate the temperature dependent free energy surface and folding characteristics of a 500 monomer long linear alkane (polyethylene) chain with a realistic interaction potential. Both equilibrium and temperature quench simulation studies have been carried out. Using the shape anisotropy parameter (S) of the folded molecule as the order parameter, we find a weakly first order phase transition between the high-temperature molten globule and low-temperature rodlike crystalline states separated by a small barrier of the order of k(B)T. Near the melting temperature (580 K), we observe an intriguing intermittent fluctuation with pronounced ``1/f noise characteristics'' between these two states with large difference in shape and structure. We have also studied the possibilities of different pathways of folding to states much below the melting point. At 300 K starting from the all-trans linear configuration, the chain folds stepwise into a very regular fourfold crystallite with very high shape anisotropy. Whereas, when quenched from a high temperature (900 K) random coil regime, we identify a two step transition from the random coiled state to a molten globulelike state and, further, to a anisotropic rodlike state. The trajectory reveals an interesting coupling between the two order parameters, namely, radius of gyration (R-g) and the shape anisotropy parameter (S). The rodlike final state of the quench trajectory is characterized by lower shape anisotropy parameter and significantly larger number of gauche defects as compared to the final state obtained through equilibrium simulation starting from all-trans linear chain. The quench study shows indication of a nucleationlike pathway from the molten globule to the rodlike state involving an underlying rugged energy landscape. (C) 2010 American Institute of Physics. doi:10.1063/1.3509398]

Crystal structure and electrical properties of CaNaBi2Nb3O12 ceramics

Monophasic CaNaBi2Nb3O12 powders were synthesized via the conventional solid-state reaction route. Rietveld refinement of the X-ray powder diffraction (XRD) data and selected area electron diffraction (SAED) studies confirmed the phase to be a three-layer Aurivillius oxide associated with an orthorhombic B2cb space group. The dielectric properties of the ceramics have been studied in the 300-800 K temperature range at various frequencies (1 kHz to 1 MHz). A dielectric anomaly was observed at 676 K for all the frequencies corresponding to the ferroelectric to paraelectric phase transition as it was also corroborated by the high temperature X-ray diffraction studies. The incidence of the polarization-electric field (P vs. E) hysteresis loop demonstrated CaNaBi2Nb3O12 to be ferroelectric.

Raman study of pressure-induced phase transitions in RbIO4

The pressure dependence of the Raman spectra of RbIO4 has been investigated up to 27.3 GPa at room temperature using the diamond-anvil cell. The changes in the Raman spectra show clearly two pressure-induced phase transitions at 5.3 GPa from scheelite to pseudoscheelite and at 7.2 GPa from pseudoscheelite to wolframite. There is an indication of a possible phase transition at 18.3 GPa from wolframite to a denser complex structure. These transitions follow the same sequence as in other compounds such as alkali perrehenates, which crystallize in the scheelite structure. The systematics in pressure-induced phase transitions in alkali periodates is discussed.

Phenomenological aspects of phase fluctuation in high Tc superconductors: Cooper pair droplets

We point out how fluctuation of the phase of the superconducting order parameter can play a key role in our understanding of high Te superconductors. A simple universal criterion is given which illustrates why all oxide superconductors in contrast to classical superconductors ought to behave as a lattice of cooper pairs. T-c is to be thought of as the temperature of phase coherence or the temperature above which the lattice of Cooperpair 'melts' into a phase of Cooper-pair droplets that starts forming at T approximate to T-* . This is the pseudo-gap region. Quantum fluctuation of the phase predicts a superconductor to insulator phase transition for all underdoped materials.

Pressure-induced charge transfer in lanthanum nickel ferrate (LaNi0.5Fe0.5O3) and analogies to composition-driven charge transfer in dilanthanum cuprate (La2CuO4): an infrared study

A reversible pressure-induced phase transition in lanthanum nickel ferrate (LaNi0.5Fe0.5O3) manifests itself in the infrared spectrum of the transition metal-oxygen stretching (nu(TM-O)) modes by the emergence of new peaks at pressures greater than similar to 1.4 x 10(9) Pa. Analogies to this transition are made by considering charge transfer in dilanthanum cuprate (La2CuO4) and its modification by partial substitution of copper ions by chromium ions.

Phase modification of ammonium nitrate by potassium salts

Modification of the room temperature phase (IV-III) of ammonium nitrate (AN) has been attempted using a variety of potassium salts namely, KF, KCl, KI, KNO3, K2CO3, K2SO4, KSCN and K2Cr2O7. No phase transition was observed when AN containing 1-2% by mass of these potassium salts is heated from room temperature (25 degrees C) onwards in DTA and DSC scans, but the linear expansion due to phase transition was still observable in TMA measurements. Complete arrest of the linear expansion occurs only when a higher concentration of the additive is used. Similarly, in thermal cycling experiments, complete phase modification in the temperature range -80 to 100 degrees C occurs only with a higher percentage of the potassium salt. The extent of modification, however, is found to be dependent both on the concentration, and the type of the anion. Potassium dichromate when used as an additive modifies the phase as well as the decomposition pattern of AN.

Thermal expansion of LaBa2Cu2CoO7+delta

In this paper, we report high-temperature X-ray diffraction (HTXRD) and dilatometric studies on LaBa2Cu2CoO7+delta. Bulk and volume thermal expansion studies, along with a study of its phase transition, were carried out. The linear and volume thermal expansion coefficients were found to be 11.7 X 10(-6) K-1 and 42.3 X 10(-6) K-1, respectively. (C) 2000 Elsevier Science Ltd.

Evolution of ferroelectric SrBi2Nb2O9 phase in the Li2B4O7-SrO-Bi2O3-Nb2O5 glass system

Glasses of various compositions in the system (100 - x)Li-2 B-4 O-7 - x (SrO-Bi2O3-Nb2O5) (10 less than or equal to x less than or equal to 60) (in molar ratio) were prepared via a conventional melt-quenching technique. The glassy nature of the as-quenched samples was established by Differential Thermal Analyses (DTA). X-ray powder diffraction (XRD) and Transmission Electron Microscopic (TEM) studies confirmed the amorphous nature of the as quenched and crystallinity in the heat-treated samples. The formation of nanocrystalline layered perovskite SrBi2Nb2O9 (SBN) phase, in the samples heat-treated at temperatures higher than 550degreesC, through an intermediate fluorite phase in the LBO glass matrix was confirmed by both the XRD and High Resolution Transmission Electron Microscopy (HRTEM). The samples that were heat-treated at two different temperatures, 550 and 625degreesC, (containing 0.35 and 0.47 mum sized SBN crystallites) exhibited broad dielectric anomalies in the vicinity of ferroelectric to paraelectric transition temperature of the parent SBN ceramics. A downward shift in the phase transition temperature was observed with decreasing crystallite size of SBN. The observation of pyroelectric and ferroelectric properties for the present samples confirmed their polar nature.

Lead Stereochemistry in Incommensurate Ferroelectric Perovskites and in Incommensurate Lead Monoxide

We have performed Rietveld refinements on neutron and synchrotron diffraction patterns and density functional calculations on various ferroelectric lead perovskites and on α lead monoxide (litharge). These structural data have allowed to shed some light on lead stereochemistry in these compounds. In particular, we discuss the changing in the lead behaviour between the paraelectric cubic phases and the low temperature anti or ferroelectric phases in Pb2CoWO6 and Pb2MgTeO6 (both incommensurate), in Pb2MgWO6 (antiferroelectric) and in PbMg1/3Nb2/3O3 (relaxor). The possible phase transition mechanisms are reviewed and the bonds are compared to those in the aperiodic structure of α-lead monoxide.