Path integrals approach to resisitivity anomalies in anharmonic systems

Different classes of physical systems with sizeable electron-phonon coupling and lattice distortions present anomalous resistivity behaviors versus temperature. We study a molecular lattice Hamiltonian in which polaronic charge carriers interact with non linear potentials provided by local atomic fluctuations between two equilibrium sites. We study a molecular lattice Hamiltonian in which polaronic charge carriers interact with non linear potentials provided by local atomic fluctuations between two equilibrium sites. A path integral model is developed to select the class of atomic oscillations which mainly contributes to the partition function and the electrical resistivity is computed in a number of representative cases. We argue that the common origin of the observed resistivity anomalies lies in the time retarded nature of the polaronic interactions in the local structural instabilities.Comment: 4 figures, to appear in Phys.Rev.B, May 1st (2001

Possible charge inhomogeneities in the CuO2 planes of YBa2Cu3O6+x (x=0.25, 0.45, 0.65, 0.94) from pulsed neutron diffraction

The atomic pair distribution functions (PDF) of four powder samples of YBa2Cu3O6+x (x=0.25, 0.45, 0.65, 0.94) at 15 K have been measured by means of pulsed neutron diffraction. The PDF is modelled using a full-profile fitting approach to yield structural parameters. In contrast to earlier XAFS work we find no evidence of a split apical oxygen site. However, a slightly improved fit over the average crystallographic model results when the planar Cu(2) site is split along the z-direction. This is interpreted in terms of charge inhomogeneities in the CuO2 planes.Comment: 8 pages, 3 figure

Charge Dynamics in Cuprate Superconductors

In this lecture we present some interesting issues that arise when the dynamics of the charge carriers in the CuO$_2$ planes of the high temperature superconductors is considered. Based on the qualitative picture of doping, set by experiments and some previous calculations, we consider the strength of various inter and intra-cell charge transfer susceptibilities, the question of Coulomb screening and charge collective modes. The starting point is the usual p-d model extended by the long range Coulomb (LRC) interaction. Within this model it is possible to examine the case in which the LRC forces frustrate the electronic phase separation, the instability which is present in the model without an LRC interaction. While the static dielectric function in such systems is negative down to arbitrarily small wavevectors, the system is not unstable. We consider the dominant electronic charge susceptibilities and possible consequences for the lattice properties.Comment: 14 pages, 15 figures, latex, to be published in "From Quantum Mechanics to Technology", Lecture Notes in Physics, Springe

Onset of dielectric modes at 110K and 60K due to local lattice distortions in non-superconducting YBa_{2}Cu_{3}O_{6.0} crystals

We report the observation of two dielectric transitions at 110K and 60K in the microwave response of non-superconducting YBa_{2}Cu_{3}O_{6.0} crystals. The transitions are characterized by a change in polarizability and presence of loss peaks, associated with overdamped dielectric modes. An explanation is presented in terms of changes in polarizability of the apical O atoms in the Ba-O layer, affected by lattice softening at 110K, due to change in buckling of the Cu-O layer. The onset of another mode at 60K strongly suggests an additional local lattice change at this temperature. Thus microwave dielectric measurements are sensitive indicators of lattice softening which may be relevant to superconductivity.Comment: 5 pages, 3 ps format figure

Correlated local distortions of the TlO layers in Tl2_2Ba2_2CuOy_{y}: An x-ray absorption study

We have used the XAFS (x-ray-absorption fine structure) technique to investigate the local structure about the Cu, Ba, and Tl atoms in orthorhombic Tl-2201 with a superconducting transition temperature T$_c$=60 K. Our results clearly show that the O(1), O(2), Cu, and Ba atoms are at their ideal sites as given by the diffraction measurements, while the Tl and O(3) atoms are more disordered than suggested by the average crystal structure. The Tl-Tl distance at 3.5 \AA{ } between the TlO layers does not change, but the Tl-Tl distance at 3.9 \AA{ } within the TlO layer is not observed and the Tl-Ba and Ba-Tl peaks are very broad. The shorter Tl-O(3) distance in the TlO layer is about 2.33 \AA, significantly shorter than the distance calculated with both the Tl and O(3) atoms at their ideal $4e$ sites ( $x=y=$0 or $\frac{1}{2}$). A model based on these results shows that the Tl atom is displaced along the directions from its ideal site by about 0.11 \AA; the displacements of neighboring Tl atoms are correlated. The O(3) atom is shifted from the $4e$ site by about 0.53 \AA{ } roughly along the directions. A comparison of the Tl L$_{III}$-edge XAFS spectra from three samples, with T$_c$=60 K, 76 K, and 89 K, shows that the O environment around the Tl atom is sensitive to T$_c$ while the Tl local displacement is insensitive to T$_c$ and the structural symmetry. These conclusions are compared with other experimental results and the implications for charge transfer and superconductivity are discussed. This paper has been submitted to Phys. Rev. B.Comment: 20 pages plus 14 ps figures, REVTEX 3.

Two--magnon scattering and the spin--phonon interaction beyond the adiabatic approximation

We consider a model of Raman scattering for a two--dimensional $S=1/2$ Heisenberg Anti-Ferromagnet which includes a {\it dynamical} spin--phonon interaction. We observe a broadening of the line shape due to increased coupling with excited high--energy spin states. Our results are close to a model of random static exchange interactions, first introduced in this context by Haas {\it et al.} [J. Appl. Phys. {\bf 75}, 6340, (1994)], which, when extended to large numbers of spins, explains experiments in the parent insulating compounds of high-$T_c$ superconductors.Comment: 14 pages (revtex format), 8 postscript figure

The nature of NV absorbers at high redshift

We present a study of NV absorption systems at 1.5 < z < 2.5 in the optical spectra of 19 QSOs. Our analysis includes both absorbers arising from the intergalactic medium as well as systems in the vicinity of the background quasar. We construct detailed photoionization models to study the physical conditions and abundances in the absorbers and to constrain the spectral hardness of the ionizing radiation. The rate of incidence for intervening NV components is dN/dz = 3.38 +/- 0.43, corresponding to dN/dX = 1.10 +/- 0.14. The column density distribution function is fitted by the slope beta = 1.89 +/- 0.22, consistent with measurements for CIV and OVI. The narrow line widths (b_NV ~ 6 km/s) imply photoionization rather than collisions as dominating ionization process. The column densities of CIV and NV are correlated but show different slopes for intervening and associated absorbers, which indicates different ionizing spectra. Associated systems are found to be more metal-rich, denser, and more compact than intervening absorbers. This conclusion is independent of the adopted ionizing radiation. For the intervening NV systems we find typical values of [C/H] ~ -0.6 and n_H ~ 10^-3.6 cm^-3, and sizes of a few kpc, while for associated NV absorbers we obtain [C/H] ~ +0.7, n_H ~ 10^-2.8 cm^-3, and sizes of several 10 pc. The abundance of nitrogen relative to carbon [N/C] and alpha-elements like oxygen and silicon [N/alpha] is correlated with [N/H], indicating the enrichment by secondary nitrogen. The larger scatter in [N/alpha] in intervening systems suggests an inhomogeneous enrichment of the IGM. There is an anti-correlation between [N/alpha] and [alpha/C], which could be used to constrain the initial mass function of the carbon- and nitrogen-producing stellar population.Comment: accepted by A&A, revised versio

Spatial distribution of photoelectrons participating in formation of x-ray absorption spectra

Interpretation of x-ray absorption near-edge structure (XANES) experiments is often done via analyzing the role of particular atoms in the formation of specific peaks in the calculated spectrum. Typically, this is achieved by calculating the spectrum for a series of trial structures where various atoms are moved and/or removed. A more quantitative approach is presented here, based on comparing the probabilities that a XANES photoelectron of a given energy can be found near particular atoms. Such a photoelectron probability density can be consistently defined as a sum over squares of wave functions which describe participating photoelectron diffraction processes, weighted by their normalized cross sections. A fine structure in the energy dependence of these probabilities can be extracted and compared to XANES spectrum. As an illustration of this novel technique, we analyze the photoelectron probability density at the Ti K pre-edge of TiS2 and at the Ti K-edge of rutile TiO2.Comment: Journal abstract available on-line at http://link.aps.org/abstract/PRB/v65/e20511

Polarons and bipolarons in strongly interacting electron-phonon systems

The Holstein Hubbard and Holstein t--J models are studied for a wide range of phonon frequencies, electron--electron and electron--phonon interaction strengths on finite lattices with up to ten sites by means of direct Lanczos diagonalization. Previously the necessary truncation of the phononic Hilbert space caused serious limitations to either very small systems (four or even two sites) or to weak electron--phonon coupling, in particular in the adiabatic regime. Using parallel computers we were able to investigate the transition from `large' to `small' polarons in detail. By resolving the low--lying eigenstates of the Hamiltonian and by calculating the spectral function we can identify a polaron band in the strong--coupling case, whose dispersion deviates from the free--particle dispersion at low and intermediate phonon frequencies. For two electrons (holes) we establish the existence of bipolaronic states and discuss the formation of a bipolaron band. For the 2D Holstein t--J model we demonstrate that the formation of hole--polarons is favoured by strong Coulomb correlations. Analyzing the hole--hole correlation functions we find that hole binding is enhanced as a dynamical effect of the electron--phonon interaction.Comment: 23 pages (Revtex) with 13 figures (ps, uuencoded

Lattice dynamics effects on small polaron properties

This study details the conditions under which strong-coupling perturbation theory can be applied to the molecular crystal model, a fundamental theoretical tool for analysis of the polaron properties. I show that lattice dimensionality and intermolecular forces play a key role in imposing constraints on the applicability of the perturbative approach. The polaron effective mass has been computed in different regimes ranging from the fully antiadiabatic to the fully adiabatic. The polaron masses become essentially dimension independent for sufficiently strong intermolecular coupling strengths and converge to much lower values than those tradition-ally obtained in small-polaron theory. I find evidence for a self-trapping transition in a moderately adiabatic regime at an electron-phonon coupling value of .3. Our results point to a substantial independence of the self-trapping event on dimensionality.Comment: 8 pages, 5 figure