Related papers: Phonon broadening from supercell lattice dynamics:…
Understanding the role of disorder and the correlations that exist within it, is one of the defining challenges in contemporary materials science. However, there are few material systems, devoid of other complex interactions, which can be…
The lattice dynamics in substitutional disordered alloys with constituents having large size differences is driven by strong disorder in masses, inter-atomic force constants and local environments. In this letter, a new first-principles…
The design and fabrication of phononic crystals (PnCs) hold the key to control the propagation of heat and sound at the nanoscale. However, there is a lack of experimental studies addressing the impact of order/disorder on the phononic…
In alloys exhibiting substitutional disorder, the variety of atomic environments manifests itself as a `disorder broadening' in their core level binding energy spectra. Disorder broadening can be measured experimentally, and in principle…
The translational symmetry of solids gives rise to the existence of low-frequency phonons. In ordered systems, some phonons characterized by different wavevectors are degenerate, i.e. they share the same frequency $\omega$; in finite-size…
Phonon coherence elucidates the propagation and interaction of phonon quantum states within superlattice, unveiling the wave-like nature and collective behaviors of phonons. Taking MoSe$_2$/WSe$_2$ lateral heterostructures as a model…
Disorder-induced broadening of optical vibrational eigenmodes in nanoparticles of nonpolar crystals is studied numerically. The methods previously used to treat phonons in defectless particles are adjusted for numerical evaluation of the…
This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudo-potential method. Several specialized topics are treated, including…
For an fcc crystal with central force interactions and separately for a scalar model on a square lattice, we compute exactly the phonon transmission coefficient $T(\omega)$ through a disordered planar interface between two identical semi -…
The phonon scattering processes on the three solid phases of ethanol are investigated by means of thermal conductivity, light and neutron scattering measurements as well as molecular dynamics simulations on single-crystalline models for the…
All solids, whether crystalline or disordered, support elastic wave propagation with a linear dispersion relation in the long-wavelength limit. These waves, corresponding to low-frequency phonons, feature a vibrational density of states…
Anomalous thermal expansion behaviour of several open frame-work compounds has been extensively investigated using the techniques of inelastic neutron scattering and lattice dynamics. These compounds involve increasing level of structural…
We introduce a theory to describe disorder-induced scattering in photonic crystal waveguides, specifically addressing the influence of local field effects and scattering within high-index-contrast perturbations. Local field effects are…
Medium and high entropy ceramics, with their distinctive disordered structures, exhibit ultra-low thermal conductivity and high temperature stability. These properties make them strong contenders for next generation thermal barrier coating…
We have investigated the effect of mass contrast on alloy phonon scattering in mass-substituted Lennard-Jones crystals. By calculating the mass-difference phonon scattering rate using a modal analysis method based on molecular dynamics, we…
Local positional disorder in soft, anharmonic materials has emerged as a central factor in shaping their electronic, vibrational, optical, and transport properties. Viewed mainly as a source of performance degradation, recent theoretical…
Owing to their periodic and intricate configurations, metamaterials engineered for acoustic and elastic wave control inevitably suffer from manufacturing anomalies and deviate from theoretical dispersion predictions. This work exploits the…
Phonons-quantized vibrational modes in crystalline structures-govern phenomena ranging from thermal and mechanical transport to quantum mechanics. In recent years, a new class of artificial materials called phononic crystals has emerged,…
Understanding phonon scattering by topological defects in graphene is of particular interest for thermal management in graphene-based devices. We present a study that quantifies the roles of the different mechanisms governing defect phonon…
We study the impact of phonon anharmonicity on the electronic dynamics of soft materials using a nonperturbative quantum-classical approach. The method is applied to a one-dimensional model of doped organic semiconductors with low-frequency…