Related papers: Quantum atomic delocalization vs. structural disor…
Quantum effects of plasmonic phenomena have been explored through ab-initio studies, but only for exceedingly small metallic nanostructures, leaving most experimentally relevant structures too large to handle. We propose instead an…
We introduce a general approach for the simulation of quantum vibrational states of (symmetric and asymmetric) double-well potentials in molecules and materials for thermodynamic and spectroscopic applications. The method involves solving…
Structural and thermodynamic properties of high-density amorphous (HDA) ice have been studied by path-integral molecular dynamics simulations in the isothermal-isobaric ensemble. Interatomic interactions were modeled by using the effective…
Disordered solids are known to exhibit quantitative universalities at low temperatures, the most striking of which is the ultrasonic attenuation coefficient Q. The established theory of tunneling two state systems (TTLS) in its original…
We describe the collective behavior of a system of many inelastic spherical particles inside a box which is being periodically vibrated. The box is shallow, with large horizontal dimensions, while the height is less than two particle…
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…
We compute both electron- and phonon transmissions in thin disordered silicon nanowires. Our atomistic approach is based on tight-binding and empirical potential descriptions of the electronic and phononic systems, respectively. Surface…
A simulation study demonstrates that localization can arise as the result of the breakdown of stable quasi-crystal-like atomic configurations. Samples produced at elevated quench rates and via more energetic processes contain a lower…
Common belief, confirmed by existing experiments, is that arbitrarily weak disorder should lead to spatial localization of eigenmodes of scalar wave equations when wave propagation is two-dimensional (2D). We predict that contrary to this…
In multifrequency atomic force microscopy higher eigenmodes are externally excited to enhance resolution and contrast while simultaneously increasing the number of experimental observables with the use of gentle forces. Here, the…
The kinetics of order-disorder transition of FePt nanoparticles during high temperature annealing is theoretically investigated. A model is developed to address the influence of large surface to volume ratio of nanoparticles on both the…
In $e$-beam evaporated amorphous silicon ($a$-Si), the densities of two-level systems (TLS), $n_{0}$ and $\overline{P}$, determined from specific heat $C$ and internal friction $Q^{-1}$ measurements, respectively, have been shown to vary by…
We discuss how the thermalization of an elementary quantum system is modified when the system is placed in an environment out of thermal equilibrium. To this aim we provide a detailed investigation of the dynamics of an atomic system placed…
Amorphous grain-boundary (GB) complexions in thermally stable nanocrystalline alloys are commonly assumed to be structurally homogeneous, yet their disordered nature makes them susceptible to local short-range ordering (SRO). The influence…
The structure of amorphous silicon (a-Si) has been studied for decades. The two main theories are based on a continuous random network and on a `paracrystalline' model, respectively -- the latter being defined as showing localized…
A disordered system of interacting particles exhibits localized behavior when the disorder is large compared to the interaction strength. Studying this phenomenon on a quantum computer without error correction is challenging because even…
The structural relaxation of pure amorphous silicon (a-Si) and hydrogenated amorphous silicon (a-Si:H) materials, that occurs during thermal annealing experiments, has been analysed by Raman spectroscopy and differential scanning…
The structure, vibrational dynamics and thermodynamics of a chiral surface, Cu(532), has been calculated using a local approach and the harmonic approximation, with interatomic potentials based on the embedded atom method. The relaxation of…
We study the effects of time-dependent substrate/film temperature in the deposition of a mesoscopically thick film using a statistical model that accounts for diffusion of adatoms without lateral neighbors whose coefficients depend on an…
We report a new approach to simulate amorphous networks of covalently bonded materials that leads to excellent radial distribution functions and realistic atomic arrangements. We apply it to generate the first ab initio structures of…