Related papers: First principles lattice dynamics of NaCoO$_2$
The structural, dielectric and dynamical properties of the low temperature antiferromagnetic orthorhombic phase of CaMnO$_3$ have been computed from first principles using a density functional theory approach within the local spin density…
Ferroaxial order is characterized by the breaking of mirror symmetry parallel to the crystallographic principal axis, which often originates from spontaneous rotational distortions of the crystal lattice. Such rotational distortions are, by…
We study nonlinear resonance of coupled modes in nano-mechanical systems. To reveal the qualitative features of the dynamics, we consider the limiting cases, where the results can be obtained analytically. For 1:3 resonance, we find the…
The infrared (IR) reflectivity spectra of orthorhombic manganese perovskites PrMnO$_3$ and CaMnO$_3$ are studied in the frequency range of optical phonon modes at temperatures varying from 300 to 4 K. The IR phonon spectra of these two…
We calculate low-frequency Raman scattering from the confined acoustic phonon modes of CdS1-xSex nanoparticles embedded in borosilicate glass. The calculation of the Raman scattering by acoustic phonons in nanoparticles has been performed…
Phonons diffraction and interference patterns are observed at the atomic scale, using molecular dynamics simulations in systems containing crystalline silicon and nanometric obstacles as voids or amorphous-inclusions. The diffraction…
Computing thermal transport from first-principles in UO$_2$ is complicated due to the challenges associated with Mott physics. Here we use irreducible derivative approaches to compute the cubic and quartic phonon interactions in UO$_2$ from…
Single-crystal diffuse scattering data have been collected at room temperature on synthetic titanite using both neutrons and high-energy X-rays. A simple ball-and-springs model reproduces the observed diffuse scattering well, confirming its…
The equilibrium ground-state structure of LiNbO3 in the paraelectric and ferroelectric phases is fully optimized in a first-principles calculation using the full-potential linearized augmented plane wave method. The equilibrium volume, c/a…
We measured the Raman and the Infrared phonon spectrum of SmFeAsO polycrystalline samples. We also performed Density Functional Theory calculations within the pseudopotential approximation to obtain the structural and dynamical lattice…
We determine the nature of coupled phonons and magnetic excitations in AlFeO3 using inelastic light scattering from 5 K to 315 K covering a spectral range from 100-2200 cm-1 and complementary first-principles density functional theory-based…
Surface deformations of optical cavities and plasmonic nanoparticles are inevitable in nanophotonics. The random morphology changes of different realizations modify the associated resonance frequencies and quality factors, which may be…
We report on the impulsive generation of coherent optical phonons in CdTe0.68Se0.32 nanocrystallites embedded in a glass matrix. Pump probe experiments using femtosecond laser pulses were performed by tuning the laser central energy to…
Room temperature phonon dynamics in crystals of the high-Tc superconductor Bi2Sr2CaCu2O(8+delta) were probed using Brillouin light scattering spectroscopy. Eight distinct acoustic modes were observed and identified, including two…
An ongoing challenge in the study of quantum materials, is to reveal and explain collective quantum effects in spin systems where interactions between different modes types are important. Here we approach this problem through a combined…
We report Raman scattering experiments on the strongly correlated electron system NaxCoO2 with x= 0.71 and ordered Na vacancies. In this doping regime, NaxCoO2 exhibits a large and unusual thermopower and becomes superconducting upon…
The electronic structure of the ferroelectric crystal, NaNO$_2$, is studied by means of first-principles, local density calculations. Our ab-initio, non-relativistic calculations employed a local density functional approximation (LDA)…
As a fundamental physical quantity of thermal phonons, temporal coherence participates in a broad range of thermal and phononic processes, while a clear methodology for the measurement of phonon coherence is still lacking. In this Lettter,…
We report on Raman experiments performed on a single crystal MoTe$_2$ sample. The system belongs to the wide family of Transition Metal Dichalcogenides which includes several of the most interesting two dimensional materials for both basic…
The atomic dynamics of linear chains embedded in a crystalline matrix or adsorbed on its surface is studied. A linear chain formed by substitutional impurities in a surface layer and at the same time offsetting from this layer was analyzed…