Related papers: Local structural disorder in crystalline materials
The lattice vibrations (phonon modes) of crystals underpin a large number of material properties. The harmonic phonon spectrum of a solid is the simplest description of its structural dynamics and can be straightforwardly derived from the…
Machine-learning interatomic potentials are widely used as computationally efficient surrogates for density functional theory in atomistic simulations, enabling large-scale, long-time modeling of materials systems. We investigate how…
The diffusion of large databases collecting different kind of material properties from high-throughput density functional theory calculations has opened new paths in the study of materials science thanks to data mining and machine learning…
In jammed packings, it is usually thought that local structure only plays a significant role in specific regimes. The standard deviation of the relative excess coordination, $\sigma_Z/ Z_\mathrm{c}$, decays like $1/\sqrt{d}$, so that local…
We investigate the dispersion characteristics of locally resonant elastic metamaterials formed by the erection of pillars on the solid regions in a plate patterned by a periodic array of holes. We show that these solid regions effectively…
Studies of possible localization of phonons in nanomaterials have gained importance in recent years in the context of thermoelectricity where phonon-localization can reduce thermal conductivity, thereby improving the efficiency of…
We propose a symmetry-based framework for constructing effective harmonic phonon models using a symmetry-adapted multipole basis. By decomposing the force-constant matrix into bond-centered electric multipoles, we identify the minimal…
Understanding and simulating the thermodynamic and dynamical properties of materials affected by strong ionic anharmonicity is a central challenge in material science. Much interest is in material displaying critical displacive behaviour,…
This paper presents a rigorous proof that arbitrarily weak perturbations produce localized vibrational (phonon) modes in one- and two-dimensional discrete lattices, inspired by analogous results for the Schr{\"o}dinger and Maxwell…
Structural disorder can improve the optical properties of metasurfaces, whether it is emerging from some large-scale fabrication methods, or explicitly designed and built lithographically. Correlated disorder, induced by a minimum…
To elucidate the relationship between a crystal's structure, its thermal conductivity, and its phonon dispersion characteristics, an analysis is conducted on layered diatomic Lennard-Jones crystals with various mass ratios. Lattice dynamics…
Based on the statistical dynamical mean field theory, we investigate, in a generic model for a strongly coupled disordered electron-phonon system, the competition between polaron formation and Anderson localization. The statistical…
A single electron in one dimensional lattice is considered within the framework of extended Holstein model at strong-coupling limit. Disordered density-displacement type electron-phonon interaction is proposed. Basic parameters of small…
Thermal transport in crystals is influenced by chemistry, boundaries, and nanostructure. The anharmonic phonon band structure extracted from molecular-dynamics simulations provides an illuminating view of both the type and extent of…
Phonon softening is a ubiquitous phenomenon in condensed matter systems which is often associated with charge density wave (CDW) instabilities and anharmonicity. The interplay between phonon softening, CDW and superconductivity is a topic…
The presence and evolution of defects that appear in the manufacturing process play a vital role in the failure mechanisms of engineering materials. In particular, the collective behavior of dislocation dynamics at the mesoscale leads to…
Quantum effects on the atom delocalization in amorphous silicon have been studied by path-integral Monte Carlo simulations from 30 to 800 K. The quantum delocalization is appreciable vs. topological disorder, as seen from structural…
One way to reduce the lattice thermal conductivity of solids is to induce additional phonon surface scattering through nanostructures. However, how phonons interact with boundaries, especially at the atomic level, is not well understood. In…
We study the local disorder in the deformation of amorphous materials by decomposing the particle displacements into a continuous, inhomogeneous field and the corresponding fluctuations. We compare these fields to the commonly used…
We investigate the possibility of using structural disorder to induce a topological phase in a solid state system. Using first-principles calculations, we introduce structural disorder in the trivial insulator BiTeI and observe the…