Probing the Yb3+^{3+} spin relaxation in Y0.98_{0.98}Yb0.02_{0.02}Ba2_{2}Cu3_{3}Ox_{x} by Electron Paramagnetic Resonance

The relaxation of Yb$^{3+}$ in YBa$_{2}$Cu$_{3}$O$_{x}$ ($6<x<7$) was studied using Electron Paramagnetic Resonance (EPR). It was found that both electronic and phononic processes contribute to the Yb$^{3+}$ relaxation. The phononic part of the relaxation has an exponential temperature dependence, which can be explained by a Raman process via the coupling to high-energy ($\sim$500 K) optical phonons or an Orbach-like process via the excited vibronic levels of the Cu$^{2+}$ ions (localized Slonczewski-modes). In a sample with a maximum oxygen doping $x$=6.98, the electronic part of the relaxation follows a Korringa law in the normal state and strongly decreases below $T_{c}$. Comparison of the samples with and without Zn doping proved that the superconducting gap opening is responsible for the sharp decrease of Yb$^{3+}$ relaxation in YBa$_{2}$Cu$_{3}$O$_{6.98}$. It was shown that the electronic part of the Yb$^{3+}$ relaxation in the superconducting state follows the same temperature dependence as $^{63}$Cu and $^{17}$O nuclear relaxations despite the huge difference between the corresponding electronic and nuclear relaxation rates.Comment: 8 pages, 6 figure

First-order transitions and triple point on a random p-spin interaction model

The effects of competing quadrupolar- and spin-glass orderings are investigated on a spin-1 Ising model with infinite-range random $p$-spin interactions. The model is studied through the replica approach and a phase diagram is obtained in the limit $p\to\infty$. The phase diagram, obtained within replica-symmetry breaking, exhibits a very unusual feature in magnetic models: three first-order transition lines meeting at a commom triple point, where all phases of the model coexist.Comment: 9 pages, 2 ps figures include

Orientational Ordering in Spatially Disordered Dipolar Systems

This letter addresses basic questions concerning ferroelectric order in positionally disordered dipolar materials. Three models distinguished by dipole vectors which have one, two or three components are studied by computer simulation. Randomly frozen and dynamically disordered media are considered. It is shown that ferroelectric order is possible in spatially random systems, but that its existence is very sensitive to the dipole vector dimensionality and the motion of the medium. A physical analysis of our results provides significant insight into the nature of ferroelectric transitions.Comment: 4 pages twocolumn LATEX style. 4 POSTSCRIPT figures available from [email protected]

The Energetics of Li Off-Centering in K1−x_{1-x}Lix_xTaO3_3; First Principles Calculations

K$_{1-x}$Li$_{x}$TaO$_3$ (KLT) solid solutions exhibit a variety of interesting physical phenomena related to large displacements of Li-ions from ideal perovskite A-site positions. First-principles calculations for KLT supercells were used to investigate these phenomena. Lattice dynamics calculations for KLT exhibit a Li off-centering instability. The energetics of Li-displacements for isolated Li-ions and for Li-Li pairs up to 4th neighbors were calculated. Interactions between nearest neighbor Li-ions, in a Li-Li pair, strongly favor ferroelectric alignment along the pair axis. Such Li-Li pairs can be considered "seeds" for polar nanoclusters in KLT. Electrostriction, local oxygen relaxation, coupling to the KT soft-mode, and interactions with neighboring Li-ions all enhance the polarization from Li off-centering. Calculated hopping barriers for isolated Li-ions and for nearest neighbor Li-Li pairs are in good agreement with Arrhenius fits to experimental dielectric data.Comment: 14 pages including 10 figures. To Physical Review B. Replaced after corrections due to referees' remark

Ferroelectric and Dipolar Glass Phases of Non-Crystalline Systems

In a recent letter [Phys. Rev. Lett. {\bf 75}, 2360 (1996)] we briefly discussed the existence and nature of ferroelectric order in positionally disordered dipolar materials. Here we report further results and give a complete description of our work. Simulations of randomly frozen and dynamically disordered dipolar soft spheres are used to study ferroelectric ordering in non-crystalline systems. We also give a physical interpretation of the simulation results in terms of short- and long-range interactions. Cases where the dipole moment has 1, 2, and 3 components (Ising, XY and XYZ models, respectively) are considered. It is found that the Ising model displays ferroelectric phases in frozen amorphous systems, while the XY and XYZ models form dipolar glass phases at low temperatures. In the dynamically disordered model the equations of motion are decoupled such that particle translation is completely independent of the dipolar forces. These systems spontaneously develop long-range ferroelectric order at nonzero temperature despite the absence of any fined-tuned short-range spatial correlations favoring dipolar order. Furthermore, since this is a nonequilibrium model we find that the paraelectric to ferroelectric transition depends on the particle mass. For the XY and XYZ models, the critical temperatures extrapolate to zero as the mass of the particle becomes infinite, whereas, for the Ising model the critical temperature is almost independent of mass and coincides with the ferroelectric transition found for the randomly frozen system at the same density. Thus in the infinite mass limit the results of the frozen amorphous systems are recovered.Comment: 25 pages (LATEX, no macros). 11 POSTSCRIPT figures enclosed. Submitted to Phisical Review E. Contact: [email protected]

Harmonic Vibrational Excitations in Disordered Solids and the "Boson Peak"

We consider a system of coupled classical harmonic oscillators with spatially fluctuating nearest-neighbor force constants on a simple cubic lattice. The model is solved both by numerically diagonalizing the Hamiltonian and by applying the single-bond coherent potential approximation. The results for the density of states $g(\omega)$ are in excellent agreement with each other. As the degree of disorder is increased the system becomes unstable due to the presence of negative force constants. If the system is near the borderline of stability a low-frequency peak appears in the reduced density of states $g(\omega)/\omega^2$ as a precursor of the instability. We argue that this peak is the analogon of the "boson peak", observed in structural glasses. By means of the level distance statistics we show that the peak is not associated with localized states

Power-law correlations and orientational glass in random-field Heisenberg models

Monte Carlo simulations have been used to study a discretized Heisenberg ferromagnet (FM) in a random field on simple cubic lattices. The spin variable on each site is chosen from the twelve [110] directions. The random field has infinite strength and a random direction on a fraction x of the sites of the lattice, and is zero on the remaining sites. For x = 0 there are two phase transitions. At low temperatures there is a [110] FM phase, and at intermediate temperature there is a [111] FM phase. For x > 0 there is an intermediate phase between the paramagnet and the ferromagnet, which is characterized by a |k|^(-3) decay of two-spin correlations, but no true FM order. The [111] FM phase becomes unstable at a small value of x. At x = 1/8 the [110] FM phase has disappeared, but the power-law correlated phase survives.Comment: 8 pages, 12 Postscript figure

Dynamics of the rotational degrees of freedom in a supercooled liquid of diatomic molecules

Using molecular dynamics computer simulations, we investigate the dynamics of the rotational degrees of freedom in a supercooled system composed of rigid, diatomic molecules. The interaction between the molecules is given by the sum of interaction-site potentials of the Lennard-Jones type. In agreement with mode-coupling theory (MCT), we find that the relaxation times of the orientational time correlation functions C_1^(s), C_2^(s) and C_1 show at low temperatures a power-law with the same critical temperature T_c, and which is also identical to the critical temperature for the translational degrees of freedom. In contrast to MCT we find, however, that for these correlators the time-temperature superposition principle does not hold well and that also the critical exponent gamma depends on the correlator. We also study the temperature dependence of the rotational diffusion constant D_r and demonstrate that at high temperatures D_r is proportional to the translational diffusion constant D and that when the system starts to become supercooled the former shows an Arrhenius behavior whereas the latter exhibits a power-law dependence. We discuss the origin for the difference in the temperature dependence of D (or the relaxation times of C_l^(s) and D_r. Finally we present results which show that at low temperatures 180 degree flips of the molecule are an important component of the relaxation dynamics for the orientational degrees of freedom.Comment: 17 pages of RevTex, 12 figure