Related papers: Lattice Dynamics in PMN
The magnetic moment and magnetic polarisability of the neutron and proton are investigated using the uniform background-field method and lattice QCD. The results are calculated using 32^3 x 64 dynamical QCD lattices provided by the PACS-CS…
The temperature and magnetic field dependence of lattice and carrier excitations in MnSi is studied in detail using inelastic light scattering. The pure symmetry components of the electronic response are derived from the polarization…
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 lattice dynamics of members of the M2Mo6Se6 family of materials with guest ions M = K, Rb, Cs, In, and Tl has been studied using inelastic x-ray scattering and Raman spectroscopy at room temperature, as well as by ab-initio…
Ab initio calculations and a direct method have been applied to derive the phonon dispersion curves and phonon density of states for the TiC crystal. The results are compared and found to be in a good agreement with the experimental neutron…
Studying the physical properties of materials under high pressure and temperature through experiments is difficult. Theoretical simulations can compensate for this deficiency. Currently, large-scale simulations using machine learning force…
Local symmetry breaking in complex materials is emerging as an important contributor to materials properties but is inherently difficult to study. Here we follow up an earlier structural observation of such a local symmetry broken phase in…
Infinite-layer (IL) nickelates have rapidly emerged as a new class of superconductors. However, due to the technical challenges of their topotactic synthesis, they have so far been realized primarily as thin films or polycrystalline powder…
Lithium transition metal phospho-olivines are useful electrode materials, owing to their stability, high safety, low cost and cyclability. We report phonon studies using neutron inelastic scattering experiments, ab-initio density functional…
We investigate the ultrafast dynamics of photo-induced non-thermal lattice disorder in a polycrystalline aluminium thin film to elucidate transient short- and long-range lattice distortions, their thermalization and electron-phonon coupling…
It is well known that conventional harmonic lattice dynamics cannot be applied to energetically unstable crystals at 0 K, such as high temperature body centered cubic (BCC) phase of crystalline Zr. Predicting phonon spectra at finite…
In this paper we extend the classical method of lattice dynamics to defective crystals with partial symmetries. We start by a nominal defect configuration and first relax it statically. Having the static equilibrium configuration, we use a…
We investigate the ultrafast optical response of PbTe to an intense single-cycle terahertz pulse, resonant with the soft transverse optical (TO) phonon mode of the crystal. We detect multifrequency oscillations of the reflectance…
We introduce a lattice dynamics package which calculates elastic, thermodynamic and thermal transport properties of crystalline materials from data on their force and potential energy as a function of atomic positions. The data can come…
The impact of Ge vacancies on the low-temperature lattice dynamics of single-crystalline GeTe was investigated through a comparative study of two off-stoichiometric samples: Ge$_{0.8}$Te (S$_1$) and Ge$_{0.88}$Te (S$_2$). X-ray diffraction…
The anharmonic lattice dynamics of oxide and halide perovskites play a crucial role in their mechanical and optical properties. Raman spectroscopy is one of the key methods used to study these structural dynamics. However, despite decades…
We describe a technique for solving the combined collisionless Boltzmann and Poisson equations in a discretised, or lattice, phase space. The time and the positions and velocities of `particles' take on integer values, and the forces are…
We study ultracold fermionic atoms trapped in an optical lattice with harmonic confinement by combining the real-space dynamical mean-field theory with a two-site impurity solver. By calculating the local particle density and the pair…
Frustrated lattices1-3, characterized by minor breakdown in local order in an otherwise periodic lattice, lead to simultaneous possibilities of several ground states which can trigger unique physical properties, in condensed matter systems.…
Femtosecond optical pulses at mid-infrared frequencies have opened up the nonlinear control of lattice vibrations in solids. So far, all applications have relied on second order phonon nonlinearities, which are dominant at field strengths…