Related papers: Lattice dynamical calculations of infinite layer i…
We report an investigation of the lattice dynamical properties of LiFeAs using inelastic light scattering. Five out of the six expected phonon modes are observed. The temperature evolution of their frequencies and linewidths is in good…
The lattice dynamics in Sr$_2$RuO$_4$ has been studied by inelastic neutron scattering combined with shell-model calculations. The in-plane bond-stretching modes in Sr$_2$RuO$_4$ exhibit a normal dispersion in contrast to all electronically…
We use our recently proposed microscopic modeling in the framework of linear response theory to investigate the complete phonon dispersion, the phonon density of states, certain phonon-induced electronic charge distributions and charge…
The semiconductor Sr2FeOsO6, depending on temperature, adopts two types of spin structures that differ in the spin sequence of ferrimagnetic iron - osmium layers along the tetragonal c-axis. Neutron powder diffraction experiments, 57Fe…
We start from the polynomic interatomic potentials introduced by Wojde{\l} et al. [J. Phys. Condens. Matt. 25, 305401(2013)] and take advantage of one of their key features -- namely, the linear dependence of the energy on the potential's…
A prototypical model of a one-dimensional metallic monatomic solid containing noninteracting electrons is studied, where the argument of the cosine potential energy periodic with the lattice contains the first reciprocal lattice vector G1 =…
Using two pairs of lattice equations deduced from a microscopic dipole lattice model taking into account electronic polarization (EP) of ions and local field effects (LFEs) self-consistently, in-plane and out-of-plane optical vibrations in…
We investigate lattice dynamics in LaCoO$_3$ using inelastic neutron and x-ray scattering over $T = 2\mbox{-}650\,\mathrm{K}$, spanning the spin-state crossover at $T_{1} \approx 100\,\mathrm{K}$ and the insulator--metal transition at…
We calculate the lattice dielectric function of strongly anharmonic rutile $\mathrm{TiO}_2$ from ab initio anharmonic lattice dynamics methods. Since an accurate calculation of the $\Gamma$ point phonons is essential for determining optical…
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…
We report on the structural evolution, spin phonon interactions, and magnetoelastic effects in bulk LaFeO3 perovskite across its antiferromagnetic transition. We found that while the lattice constants exhibit slight deviations at the Neel…
We report the first principle calculations of the lattice dynamics of KNi$_{2}$Se$_2$ together with the Raman scattering study.\ We have observed three out of four Raman active modes predicted by the factor group analysis. Calculated phonon…
We report on the phonon dynamics of LiYF4 obtained by direct method using first principle calculations. The agreement between experimental and calculated modes is satisfactory. An inversion between two Raman active modes is noticed compared…
A new layered iron-oxychalcogenide Na2Fe2OSe2 has been synthesized and structurally characterized by powder X-ray diffraction. The structure is formed by alternate stacking of the newly discovered [Fe2OSe2] blocks and double layers of Na.…
We report results on the ab-initio study of the mechanical, electronic and structural properties of the iron Pnictide compound CaFe_2 As_2 at zero pressure. Ground State energy computation was done within the Density Functional Theory (DFT)…
Femtosecond laser excitation of solid-state systems creates non-equilibrium hot electrons that cool down by transferring their energy to other degrees of freedom and ultimately to lattice vibrations of the solid. By combining ab initio…
The dream of room temperature superconductors has inspired intense research effort to find routes for enhancing the superconducting transition temperature (Tc). Therefore, single-layer FeSe on a SrTiO3 substrate, with its extraordinarily…
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 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…
The experimental realization of 2D Bose gases with a tunable interaction strength is an important challenge for the study of ultracold quantum matter. Here we report on the realization of an optical accordion creating a lattice potential…