Anisotropic dielectric function in polar nano-regions of relaxor ferroelectrics

The paper suggests to treat the infrared reflectivity spectra of single crystal perovskite relaxors as fine-grained ferroelectric ceramics: locally frozen polarization makes the dielectric function strongly anisotropic in the phonon frequency range and the random orientation of the polarization at nano-scopic scale requires to take into account the inhomogeneous depolarization field. Employing a simple effective medium approximation (Bruggeman symmetrical formula) to dielectric function describing the polar optic modes as damped harmonic oscillators turns out to be sufficient for reproducing all principal features of room temperature reflectivity of PMN. One of the reflectivity bands is identified as a geometrical resonance entirely related to the nanoscale polarization inhomogeneity. The approach provides a general guide for systematic determination of the polar mode frequencies split by the inhomogeneous polarization at nanometer scale.Comment: 5 pages, 2 figure

Interaction of Gold Nanoparticles in Barium Titanate Thin Films

A novel approach to control the grain size of oxide thin film materials has been investigated. Perovskite BaTiO3 shows interesting grain structures when deposited on gold predeposited, (111)-oriented, singlecrystal SrTiO3 substrates. Solid oxide films grow epitaxially on patterned seed layers and show variations in grain size relative to the films deposited on SrTiO3 directly.Comment: 14 pages, 4 figure

Born Effective Charges and Infrared Response of LiBC

Calculations of the zone center optical mode frequencies (including LO-TO splitting), Born effective charges Z$^*_{\alpha\alpha}$ for each atom, dielectric constants $\epsilon_{0}$ and $\epsilon_{\infty}$, and the dielectric response in the infrared, using density functional linear response theory, are reported. Calculated Raman modes are in excellent agreement with experimental values (170 cm$^{-1}$ and 1170 cm$^{-1}$), while it will require better experimental data to clarify the infrared active mode frequencies. The Born effective charges Z$^*_{\alpha \alpha}$ (i) have surprisingly different values for B and C, and (ii) show considerable anisotropy. Relationships between the effective charges and LO-TO splitting are discussed, and the predicted reflectivity in the range 0 -- 1400 cm$^{-1}$ is presented. These results hold possible implications for Li removal in LiBC, and C substition for B in MgB$_2$.Comment: 6 pages, 3 figure

Lattice models and Landau theory for type II incommensurate crystals

Ground state properties and phonon dispersion curves of a classical linear chain model describing a crystal with an incommensurate phase are studied. This model is the DIFFOUR (discrete frustrated phi4) model with an extra fourth-order term added to it. The incommensurability in these models may arise if there is frustration between nearest-neighbor and next-nearest-neighbor interactions. We discuss the effect of the additional term on the phonon branches and phase diagram of the DIFFOUR model. We find some features not present in the DIFFOUR model such as the renormalization of the nearest-neighbor coupling. Furthermore the ratio between the slopes of the soft phonon mode in the ferroelectric and paraelectric phase can take on values different from -2. Temperature dependences of the parameters in the model are different above and below the paraelectric transition, in contrast with the assumptions made in Landau theory. In the continuum limit this model reduces to the Landau free energy expansion for type II incommensurate crystals and it can be seen as the lowest-order generalization of the simplest Lifshitz-point model. Part of the numerical calculations have been done by an adaption of the Effective Potential Method, orginally used for models with nearest-neighbor interaction, to models with also next-nearest-neighbor interactions.Comment: 33 pages, 7 figures, RevTex, submitted to Phys. Rev.

Giant Anharmonic Phonon Scattering in PbTe

Understanding the microscopic processes affecting the bulk thermal conductivity is crucial to develop more efficient thermoelectric materials. PbTe is currently one of the leading thermoelectric materials, largely thanks to its low thermal conductivity. However, the origin of this low thermal conductivity in a simple rocksalt structure has so far been elusive. Using a combination of inelastic neutron scattering measurements and first-principles computations of the phonons, we identify a strong anharmonic coupling between the ferroelectric transverse optic (TO) mode and the longitudinal acoustic (LA) modes in PbTe. This interaction extends over a large portion of reciprocal space, and directly affects the heat-carrying LA phonons. The LA-TO anharmonic coupling is likely to play a central role in explaining the low thermal conductivity of PbTe. The present results provide a microscopic picture of why many good thermoelectric materials are found near a lattice instability of the ferroelectric type

Application of elastostatic Green function tensor technique to electrostriction in cubic, hexagonal and orthorhombic crystals

The elastostatic Green function tensor approach, which was recently used to treat electrostriction in numerical simulation of domain structure formation in cubic ferroelectrics, is reviewed and extended to the crystals of hexagonal and orthorhombic symmetry. The tensorial kernels appearing in the expressions for effective nonlocal interaction of electrostrictive origin are derived explicitly and their physical meaning is illustrated on simple examples. It is argued that the bilinear coupling between the polarization gradients and elastic strain should be systematically included in the Ginzburg-Landau free energy expansion of electrostrictive materials.Comment: 4 page

Disorder induced collapse of the electron phonon coupling in MgB2_{2} observed by Raman Spectroscopy

The Raman spectrum of the superconductor MgB$_{2}$ has been measured as a function of the Tc of the film. A striking correlation is observed between the $T_{c}$ onset and the frequency of the $E_{2g}$ mode. Analysis of the data with the McMillan formula provides clear experimental evidence for the collapse of the electron phonon coupling at the temperature predicted for the convergence of two superconducting gaps into one observable gap. This gives indirect evidence of the convergence of the two gaps and direct evidence of a transition to an isotropic state at 19 K. The value of the electron phonon coupling constant is found to be 1.22 for films with T$_{c}$ 39K and 0.80 for films with T$_{c}\leq$19K.Comment: 5 pages, 4 figure

Phase transition close to room temperature in BiFeO3 thin films

BiFeO3 (BFO) multiferroic oxide has a complex phase diagram that can be mapped by appropriately substrate-induced strain in epitaxial films. By using Raman spectroscopy, we conclusively show that films of the so-called supertetragonal T-BFO phase, stabilized under compressive strain, displays a reversible temperature-induced phase transition at about 100\circ, thus close to room temperature.Comment: accepted in J. Phys.: Condens. Matter (Fast Track Communication

Extreme Electron-Phonon Coupling in Boron-based Layered Superconductors

The phonon-mode decomposition of the electron-phonon coupling in the MgB2-like system Li_{1-x}BC is explored using first principles calculations. It is found that the high temperature superconductivity of such systems results from extremely strong coupling to only ~2% of the phonon modes. Novel characteristics of E_2g branches include (1) ``mode lambda'' values of 25 and greater compared to a mean of $\sim 0.4$ for other modes, (2) a precipitous Kohn anomaly, and (3) E_2g phonon linewidths within a factor of ~2 of the frequency itself, indicating impending breakdown of linear electron-phonon theory. This behavior in borne out by recent inelastic x-ray scattering studies of MgB2 by Shukla et al.Comment: 4 two-column pages, 4 figures. Equations simplified. Figure 4 changed. Comparison with new data include