Related papers: First principles lattice dynamics of NaCoO$_2$
We report on first investigation of the lattice dynamics in the novel superconducting material Na$\_{0.35}$CoO$\_2$$\cdot$1.3H$\_2$O and the non-hydrated parent compound Na$\_{0.7}$CoO$\_2$ by inelastic x-ray scattering. The measured phonon…
Lattice dynamics for several ordered supercells with composition PbMg1/3Nb2/3O (PMN) were calculated with first-principles frozen phonon methods. Nominal symmetries of the supercells studied are reduced by lattice instabilities. Lattice…
We employ a combined experimental-theoretical study of the first- and second-order Raman modes of monoclinic $\beta$-Ga$_{2}$O$_{3}$. The investigated materials is of particular interest due to its deep-UV bandgap paired with a high…
We investigated the vibrational properties of graphene nanoribbons by means of first-principles calculations on the basis of density functional theory. We confirm that the phonon modes of graphene nanoribbons with armchair and zigzag type…
We present symmetry properties of the lattice vibrations of graphene nanoribbons with pure armchair (AGNR) and zigzag edges (ZGNR). In non-symmorphic nanoribbons the phonon modes at the edge of the Brillouin zone are twofold degenerate,…
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…
Phonon spectra of CdSe nanoplatelets (2-6 ML) with the zinc-blende structure were calculated from first principles within the density-functional theory. It turned out that the Lamb modes in nanoplatelets are in fact optical rather than…
We determine the anisotropic dielectric functions of rhombohedral $\alpha$-Ga$_2$O$_3$ by far-infrared and infrared generalized spectroscopic ellipsometry and derive all transverse optical and longitudinal optical phonon mode frequencies…
We report the first direct observation of Brillouin-like propagation modes in a dissipative periodic optical lattice. This has been done by observing, in both theoretical and experimental work, a resonant behaviour of the spatial diffusion…
Motivated by the unusual soft mode anomalies in the relaxor ferroelectrics, we present a numerical study of vibrational excitations of a disordered lattice model with chemical order on the nano-scale. We find an Ioffe-Regel crossover in…
We develop a first-principles scheme to calculate adiabatic and non-adiabatic phonon frequencies in the full Brillouin zone. The method relies on the variational properties of a force-constants functional with respect to the first-order…
We report a comprehensive experimental study of spontaneous Brillouin scattering in a few-mode optical fiber, resolving both forward and backward scattering processes for intra- and inter-modal interactions. Using heterodyne detection,…
The phonon dispersion relation of NiTi in the simple cubic B2 structure is computed using first-principles density-functional perturbation theory with pseudopotentials and a plane-wave basis set. Lattice instabilities are observed to occur…
Raman spectroscopy measurements have been performed on alpha-, beta-, gamma-NaxCoO2 phases differing in their stacking of CoO6 octahedra along the c-axis direction. The results demonstrate that, in general, there are five active phonons for…
We investigate the phenomena of Brillouin induced opacity in nanoscale linear waveguides and Brillouin induced transparency in nanoscale ring waveguides. The concept of phonon-polariton is required in order to get a deep understanding of…
In the layered transition metal oxide LiNbO$_2$ the Nb$^{3+}$ ($4d^2$) ion is trigonal-prismatically coordinated with O ions, with the resulting crystal field leading to a single band system for low energy properties. A tight-binding…
The lattice dynamics of TiO$_2$ in the rutile crystal structure was studied by a combination of thermal diffuse scattering, inelastic x-ray scattering and density functional perturbation theory. We experimentally confirm the existence of an…
Raman spectra obtained by the inelastic scattering of light by crystalline solids contain contributions from first-order vibrational processes (e.g. the emission or absorption of one phonon, a quantum of vibration) as well as higher-order…
We have performed a first-principles study of the structural and vibrational properties of the three low-pressure (cubic, tetragonal, and especially monoclinic) phases of ZrO2, with special attention to the computation of the zone-center…
The vibrational spectroscopy of semiconductor nanostructures can provide important information on their structure. In this work, experimental Raman and infrared spectra are compared with vibrational spectra of CdSe/CdS core/shell…