Related papers: DynaPhoPy: A code for extracting phonon quasiparti…
The thermal properties of silver are calculated within the quasi-harmonic approximation, by using phonon dispersions from density-functional perturbation theory, and the pseudopotential plane-wave method. The resulting free energy provides…
We develop a first-principles theory of phonon-assisted optical absorption in semiconductors and insulators which incorporates the temperature dependence of the electronic structure. We show that the Hall-Bardeen-Blatt theory of indirect…
Phonon energies at finite temperatures shift away from their harmonic values due to anharmonicity. In this paper, we have realized the rigorous calculation of phonon energy shifts of silicon by three and four-phonon scattering from first…
Our direct atomic simulations reveal that a thermally activated phonon mode involves a large population of elastic wavepackets. These excitations are characterized by a wide distribution of lifetimes and coherence times expressing particle-…
We present analytical expressions for the resonance frequencies of the plasmonic modes hosted in a cylindrical nanoparticle within the quasistatic approximation. Our theoretical model gives us access to both the longitudinally and…
Phonon properties of realistic materials are routinely calculated within the Density Functional Perturbation Theory\,(DFPT). This is a semi--classical approach where the atoms are assumed to oscillate along classical trajectories immersed…
Since it is now possible to record vibrational spectra at nanometer scales in the electron microscope it is of interest to explore whether defects such as dislocations or grain boundaries will result in measurable changes of the spectra.…
Modelling has become a third distinct line of scientific enquiry, alongside experiments and theory. Molecular dynamics (MD) simulations serve to interpret, predict and guide experiments and to test and develop theories. A major limiting…
The dynamical properties of nuclei, carried by the concept of phonon quasiparticles (QP), are central to the field of condensed matter. While the harmonic approximation can reproduce a number of properties observed in real crystals, the…
Silicon is indispensable in semiconductor industry. Understanding its high-temperature thermodynamic properties is essential both for theory and applications. However, first-principle description of high-temperature thermodynamic properties…
Phonons in single crystals of PrFeAsO_{1-y} are investigated using high-resolution inelastic x-ray scattering and ab initio pseudopotential calculations. Extensive measurements of several samples at temperatures spanning the magnetic…
We calculate the phonon-dispersion relations of several two-dimensional materials and diamond using the density-functional based tight-binding approach (DFTB). Our goal is to verify if this numerically efficient method provides sufficiently…
We study the phonon modes in single-walled MoS$_{2}$ nanotubes via the lattice dynamics calculation and molecular dynamics simulation. The phonon spectra for tubes of arbitrary chiralities are calculated from the dynamical matrix…
This paper proposes an automatic procedure, based on ROOT data Analysis Framework, for the analysis of Silicon Photomultipliers (SiPM) characteristics. In particular, it can be used to analyze experimental waveforms, from oscilloscope,…
The frequency-dependent mean free paths (MFPs) of vibrational heat carriers in amorphous silicon are predicted from the length dependence of the spectrally decomposed heat current (SDHC) obtained from non-equilibrium molecular dynamics…
Matrix-operator difference-differential equations for dynamics of spectroscopic transitions in 1D multiqubit exchange coupled (para)magnetic and optical systems by strong dipole-photon and dipole-phonon coupling are derived within the…
The characteristics of phonons, i.e. linearized normal modes of vibration, provide important insights into many aspects of crystals, e.g. stability and thermodynamics. In this paper, we use the Objective Structures framework to make…
We introduce dissipative spectroscopy as a framework for extracting spectral information from quantum systems via controlled dissipation. By establishing a general dissipative response theory applicable to both Markovian and non-Markovian…
The electron and phonon temperature distribution function are calculated in semiconductors. We solved the coupled one-dimensional heat-diffussion equations in the linear approximation in which the physical parameters on the sample are…
Boundary-engineering in nanostructures has the potential to dramatically impact the development of materials for high-efficiency conversion of thermal energy directly into electricity. In particular, nanostructuring of semiconductors can…