Related papers: Phonons of Metallic Vicinal Surfaces
The diatomic linear chain of masses coupled by harmonic springs is a textboook model for vibrational normal modes (phonons) in crystals. In addition to propagating acoustic and optic branches, this model is known to support a ``gap mode''…
The phonon spectra of solids, described through the measurable vibrational density of states (VDOS), provide a wealth of information about the underlying atomic structure and bonding, and they determine fundamental macroscopic properties…
The interaction of graphene with metallic substrates reveals phenomena and properties of great relevance for applications in nanotechnology. In this review, the vibrational characterization by means of various inelastic scattering…
In this manuscript, we provide a general theory for how surface phonons couple to molecular adsorbates. Our theory maps the extended dynamics of a surface's atomic vibrational motions to a generalized Langevin equation, and by doing so…
The strain field surrounding the center of low frequency vibrational modes is analyzed for numerically created binary glasses with a 1/r^10 repulsive interatomic potential. Outside the unstable inner core of five to twenty atoms, one finds…
The vibrational properties of two-dimensional phononic crystals are studied with large-scale molecular dynamics simulations and finite element method calculation. The vibrational band structure derived from the molecular dynamics…
Understanding the effect of vibrations in optically active nano systems is crucial for successfully implementing applications in molecular-based electro-optical devices, quantum information communications, single photon sources, and…
The discrete nature of the vibrational modes of an isolated nanometer-scale solid dramatically modifies its low-energy electron and phonon dynamics from that of a bulk crystal. However, nanocrystals are usually coupled--even if only…
Vibrational dynamics governs the fundamental properties of molecular crystals, shaping their thermodynamics, mechanics, spectroscopy, and transport phenomena. However desirable, the first-principles calculation of solid-state vibrations,…
Glasses show vibrational properties that are markedly different to those of crystals which are known as phonons. For example, excess low-frequency modes (the so-called boson peak), vibrational localization, and strong scattering of phonons…
While phonons and their related properties have been studied comprehensively in bulk materials, a thorough understanding of surface phonons for nanoscale objects remains elusive. Infra-red imaging methods with photons or electrons exist,…
The energetics of transition and noble metal (Rh, Pd, Cu) vicinal surfaces, i.e., surface energy, step energy, kink energy and electronic interactions between steps, is studied at 0K from electronic structure calculations in the…
Topological phononic crystals, alike their electronic counterparts, are characterized by a bulk-edge correspondence where the interior of a material dictates the existence of stable surface or boundary modes. In the mechanical setup, such…
Traditional theories of interfacial heat transfer by atomic vibrations, also known as phonons, do not explain how vibrational mode interactions contribute to interface conductance. Traditional methods also use the concept of phonons as…
The traditional picture of heat transfer in solids by atomic vibrations, also known as phonons, involves phonons scattering with each other like gas particles and is commonly referred to as the phonon gas model (PGM). This physical picture…
Diamond is studied by path integral molecular dynamics simulations of the atomic nuclei in combination with a tight-binding Hamiltonian to describe its electronic structure and total energy. This approach allows us to quantify the influence…
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…
We develop a computational method for evaluating the damping of vibrational modes in mono-atomic metallic chains suspended between bulk crystals under external strain. The damping is due to the coupling between the chain and contact modes…
Phonons play a key role in the physical properties of materials, and have long been a topic of study in physics. While the effects of phonons had historically been considered to be a hindrance, modern research has shown that phonons can be…
Intercalation offers a promising way to alter the physical properties of two-dimensional (2D) layered materials. Here we investigate the electronic and vibrational properties of 2D layered MoSe$_2$ intercalated with atomic manganese at…