Related papers: Size-dependent lattice dynamics of atomically prec…
Electronic density of states (DOS) is a key factor in condensed matter physics and material science that determines the properties of metals. First-principles density-functional theory (DFT) calculations have typically been used to obtain…
This study presents a comprehensive computational investigation of magnetite nanoparticles, systematically evaluating a range of force fields against experimental results. We analyze the influence of particle size, temperature, and…
We present experimental evidence for the different mechanisms driving the fluctuations of the local density of states (LDOS) in disordered photonic systems. We establish a clear link between the microscopic structure of the material and the…
Light scattering detection in the near field, a rapidly expanding family of scattering techniques, has recently proved to be an appropriate procedure for performing dynamic measurements. Here we report an innovative algorithm, based on the…
The atomic and electronic structure of a set of proposed thin (1.6 nm in diameter) silicon/silica quantum nanodots and nanowires with narrow interface, as well as parent metastable silicon structures (1.2 nm in diameter), was studied in…
We employ two different atomistic methods to investigate solute-defect interactions in nanosized palladium-hydrogen (Pd-H) systems across multiple time scales. The first method, referred to as Diffusive Molecular Dynamics (DMD), focuses on…
We have theoretically predicted the density of states(DOS), the low temperature specific heat, and Brillouin scattering spectra of a large, free standing array of coupled nano-oscillators. We have found significant gaps in the DOS of 2D…
We investigated the lattice dynamics of the unconventional superconductor LiFeAs using inelastic neutron scattering experiments and density-functional theory (DFT) calculations. By comparing the neutron scattering intensities with…
Synthetic photonic lattice with temporally controlled potentials is a versatile platform for realizing wave dynamics associated with physical areas of optics and quantum physics. Here, discrete optics in one-dimensionally synthetic photonic…
In this work we illustrate our novel quantitative simulation approach for dense amorphous polymer systems, as discussed in our previous work[Kulkarni et al., A Novel Approach for Lattice Simulations of Polymer Chains in Dense Amorphous…
Based on classical statistical thermodynamics, we develop a theoretical approach that provides new insight into how macroscopic and microscopic physical properties are bridged via crystal lattice for condensed mat- ters. We find that in…
We study several examples of kinetically constrained lattice models using dynamically accessible volume as an order parameter. Thereby we identify two distinct regimes exhibiting dynamical slowing, with a sharp threshold between them. These…
We determine the frequency dependence of four independent CdWO$_4$ Cartesian dielectric function tensor elements by generalized spectroscopic ellipsometry within mid-infrared and far-infrared spectral regions. Single crystal surfaces cut…
A real-space formalism for density-functional perturbation theory (DFPT) is derived and applied for the computation of harmonic vibrational properties in molecules and solids. The practical implementation using numeric atom-centered…
We report on the nanoparticle-size-dependent onset of quantum tunneling of electrons across the sub-nanometer gaps in three different sizes (30, 50, and 80 nm) of highly uniform gold nanosphere dimers. For precision plasmonics, the gap…
Self-assembly of colloidal nanocrystals (NCs) into superlattices (SLs) is an appealing strategy to design hierarchically organized materials with new functionalities. Mechanistic studies are still needed to uncover the design principles for…
The temperature dependence of the volume and surface components of the nuclear symmetry energy (NSE) and their ratio is investigated in the framework of the local density approximation (LDA). The results of these quantities for finite…
Transport properties of arrays of metallic quantum dots are governed by the distance-dependent exchange coupling between the dots. It is shown that the effective value of the exchange coupling, as measured by the charging energy per dot,…
The influence of ligands on the low frequency vibration of different thicknesses cadmium selenide colloidal nanoplatelets is investigated using resonant low frequency Raman scattering. The strong vibration frequency shifts induced by ligand…
Computer modeling of formation of the one-dimensional and three-dimensional monatomic nanostructures by the method of atom-atom potentials was done. The arrangement of atoms was defined on the basis of the energy minimum. Our calculations…