Related papers: Ab Initio Phonon Dispersions for PbTe
First-principles calculations of thermal transport in homogeneous materials have reached remarkable predicting power. Modeling deterministically phonon transport in nanostructures, however, poses novel challenges; notably, it entails…
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…
The description of nonequilibrium states of solids in a simplified manner is a challenge in the field of ultrafast dynamics. Here, the phonon thermalization in solids through the three-phonon scatterings is investigated by solving the…
We present a comprehensive investigation of lattice dynamics in the double-helix antiferromagnet FeP by means of high-resolution time-of-flight neutron spectroscopy and ab-initio calculations. Phonons can hybridize with the magnetic…
Declining the lattice thermal conductivity in graphene is essential for its thermoelectric applications. In high electron density systems, scatterings of phonons by electrons are no less than the phonon scatterings by other phonons. With…
The spatial extent of excitons in molecular systems underpins their photophysics and utility for optoelectronic applications. Phonons are reported to lead to both exciton localization and delocalization. However, a microscopic understanding…
Thermal management is extremely important for designing high-performance devices. The lattice thermal conductivity of materials is strongly dependent on the structural defects at different length scales, particularly point defects like…
The phonon density-of-states of transition metal diborides TMB2 with TM = Ti, V, Ta, Nb and Y has been measured using the technique of inelastic neutron scattering. The experimental data are compared with ab initio density functional…
First principles predictions of lattice dynamics are of vital importance for a broad range of topics in materials science and condensed matter physics. The large-scale nature of lattice dynamics calculations and the desire to design novel…
In this work, the heat vortexes in two-dimensional porous or ribbon structures are investigated based on the phonon Boltzmann transport equation (BTE) under the Callaway model. First, the separate thermal effects of normal (N) scattering…
Strain engineering is a very effective method to continuously tune the electronic, topological, optical and thermoelectric properties of materials. In this work, strain-dependent phonon transport of recently-fabricated antimonene (Sb…
PbTe, one of the most promising thermoelectric materials, has recently demonstrated thermoelectric figure of merit ($ZT$) of above 2.0 when alloyed with group II elements. The improvements are due mainly to significant reduction of lattice…
A fundamental understanding of phonon transport in stanene is crucial to predict the thermal performance in potential stanene-based devices. By combining first-principle calculation and phonon Boltzmann transport equation, we obtain the…
Phonon size effects induce ballistic transport in nanomaterials, challenging Fourier's law. Nondiffusive heat transport is captured by the Peierls-Boltzmann transport equation (BTE), commonly solved under the relaxation time approximation…
A fundamental understanding of the phonon transport mechanism is important for optimizing the efficiency of thermoelectric devices. In this study, we investigate the thermal transport properties of the oxidized form of phosphorene called…
Grimme's DFT-D dispersion contribution to interatomic forces constants, required for the computation of the phonon band structures in density-functional perturbation theory, has been derived analytically. The implementation has then been…
The spectrum of phonon-like collective excitations in the system of Bose-atoms in optical lattice (more generally, in the system of quantum particles described by the Bose-Hubbard model) is investigated. Such excitations appear due to…
The temperature and pressure dependence of the partial density of phonon states of iron atoms in superconducting Fe1.01Se was studied by 57Fe nuclear inelastic scattering (NIS). The high energy resolution allows for a detailed observation…
We report an investigation of the lattice dynamical properties in a range of Fe$_{1+y}$Te$_{1-x}$Se$_{x}$ compounds, with special emphasis on the c-axis polarized vibration of Fe with B$_{1g}$ symmetry, a Raman active mode common to all…
Similar effects of metal and boron vacancies on phonon scattering and lattice thermal conductivity ($\kappa_l$) of ZrB$_2$ and HfB$_2$ are reported. These defects challenge the conventional understanding that associates larger impacts to…