Related papers: A microscopic modeling of phonon dynamics and char…
We investigate in the framework of linear response theory the complete phonon dispersion, phonon induced electronic charge response, electron-phonon interaction and dielectric and infrared properties of the high-temperature superconductors…
Phonon dynamics, charge response and the phonon density of states are calculated for the high-temperature superconductors HgBa$_{2}$CuO$_{4}$ and Bi$_{2}$Sr$_{2}$CuO$_{6}$ within a microscopic model for the electronic density response. The…
A description of phonon dynamics and charge response of the $n$-doped high-temperature superconductor (HTSC) NdCuO is presented based upon a microscopic modeling of the electronic density response. This is accomplished starting from the…
We report investigation of phonons and oxygen diffusion in Bi2O3 and (Bi0.7Y0.3)2O3. The phonon spectra have been measured in Bi2O3 at high temperatures up to 1083 K using inelastic neutron scattering. Ab-initio calculations have been used…
A modeling of the normal state of the p-doped high-temperature superconductors (HTSC's) is presented. This is achieved starting from a more conventional metallic phase for optimal- and overdoping and passing via the underdoped to the…
We present an ab initio approach for the calculation of phonon self-energies and their fluctuation diagnostics, which allows us to identify the electronic processes behind phonon anomalies. Application to the transition-metal-dichalcogenide…
We report density functional calculations based on local density approximation (LDA) of the properties of doped barium bismuthates. Using linear-response approach developed in the framework of the linear muffin-tin-orbital method the phonon…
Diffusion is the underlying mechanism for many complicated materials phenomena, and understanding it is basic to the discovery of novel materials with desired physical and mechanical properties. Certain groups of solid phases, such as the…
The Raman spectrum of the $B_{1g}$ phonon in the superconducting cuprate materials is investigated theoretically in detail in both the normal and superconducting phases, and is contrasted with that of the $A_{1g}$ phonon. A mechanism…
We present a comprehensive study of the phonon dispersion in an underdoped, superconducting Ca$_{2-x}$CuO$_2$Cl$_2$ crystal. We interpret the results using lattice dynamical calculations based on a shell model, and we compare the results,…
The nature of superconductivity in the dilute semiconductor SrTiO$_3$ has remained an open question for more than 50 years. The extremely low carrier densities ($10^{18}$ - $10^{20}$ cm$^{-3}$) at which superconductivity occurs suggests an…
We use variable-temperature x-ray thermal diffuse scattering and inelastic scattering to investigate the lattice dynamics in single crystals of multiferroic CaMn7O12 which undergo a series of orbital and magnetic transitions at low…
We report first principles density functional studies using plane wave basis sets and pseudopotentials and all electron linear augmented plane wave (LAPW) of the relative stability of various ferroelectric and antiferroelectric supercells…
The phonon dispersion curves of cubic BaTiO_3 have been computed within a first-principles approach and the results compared to the experimental data. The curves obtained are very similar to those reported for KNbO_3 by Yu and Krakauer…
We have performed extensive ab initio calculations to investigate phonon dynamics and their possible role in superconductivity in BaFe2As2 and related systems. The calculations are compared to inelastic neutron scattering data that offer…
We report measurements of the phonon dispersion relations in non-superconducting, oxygen-deficient PrBa2Cu3O6+x (x ~ 0.2) by inelastic neutron scattering. The data are compared with a model of the lattice dynamics based on a common…
In superconducting copper oxides some Cu-O bond-stretching phonons around 70meV show anomalous giant softening and broadening of electronic origin and electronic dispersions have large renormalization kinks near the same energy. These…
The strange metallic regime across a number of high-temperature superconducting materials presents numerous challenges to the classic theory of Fermi liquid metals. Recent measurements of the dynamical charge response of strange metals,…
We report studies on the vibrational and elastic behavior of lithium oxide, Li2O around its superionic transition temperature. Phonon frequencies calculated using the ab-initio and empirical potential model are in excellent agreement with…
Dielectric tensor and lattice dynamics of alpha-PbO2-type TiO2 have been investigated using the density functional perturbation theory, with a focus on responses of the vibrational frequencies to pressure. The calculated Raman spectra under…