相关论文: Dynamic structure factors of Cu, Ag, and Au: A com…
We have investigated the role of localized {\it d} bands in the dynamical response of Au, on the basis of {\it ab initio} pseudopotential calculations. The density-response function has been evaluated in the random-phase approximation. For…
Several static and dynamic properties of liquid Cu, Ag and Au at thermodynamic states near their respective melting points, have been evaluated by means of the orbital free ab-initio molecular dynamics simulation method. The calculated…
Our analysis of the contact formation processes undergone by Au, Ag and Cu nanojunctions, reveals that the distance at which the two closest atoms on a pair of opposing electrodes jump into contact is, on average, two times longer for Au…
We consider the three-dimensional randomly diluted Ising model and study the critical behavior of the static and dynamic spin-spin correlation functions (static and dynamic structure factors) at the paramagnetic-ferromagnetic transition in…
The temperature dependence of thermodynamic and mechanical properties of six fcc transition metals (Ni, Cu, Ag, Au, Pt, Rh) and the alloying behavior of Ag-Au and Cu-Ni are studied using molecular dynamics (MD). The structures are described…
The classic metallurgical systems -- noble metal alloys -- that have formed the benchmark for various alloy theories, are revisited. First-principles fully relaxed general potential LAPW total energies of a few ordered structures are used…
The role of localized $d$-bands in the dynamical response of Cu is investigated, on the basis of {\em ab initio} pseudopotential calculations. The density-response function is evaluated in both the random-phase approximation (RPA) and a…
The dynamical structure factor (DSF) of strongly coupled ions in dense plasmas with partially and strongly degenerate electrons is investigated. The main focus is on the impact of electronic correlations (non-ideality) on the ionic DSF. The…
Gold-Silver (Au-Ag) core-shell nanostructures are gaining importance in stretchable electronics where high tensile and fatigue resistance is of paramount importance. This work proposes the parameterization of a modified embedded atomic…
Finite-temperature structures of Cu, Ag, and Au metal nanoclusters are calculated in the entire temperature range from 0 K to melting using a computational methodology that we proposed recently [Settem \emph{et al.}, Nanoscale, 2022, 14,…
We compute the dynamic structure factor for the Ising model with a purely relaxational dynamics (model A). We perform a perturbative calculation in the $\epsilon$ expansion, at two loops in the high-temperature phase and at one loop in the…
We develop a microscopic theory of dynamic structure factor to describe the Bogoliubov-Anderson-Goldstone phonon mode and its damping rate in a strongly interacting Fermi gas at finite temperature. It is based on a density functional…
A model is tested to rapidly evaluate the vibrational properties of alloys with site disorder. It is shown that length-dependent transferable force constants exist, and can be used to accurately predict the vibrational entropy of…
We compute the dynamical structure factor S(q,tau) of an elastic medium where force dipoles appear at random in space and in time, due to `micro-collapses' of the structure. Various regimes are found, depending on the wave vector q and the…
We study the Landau damping of ferromagnetic magnons in Fe, Co, and Ni as the dimensionality of the system is reduced from three to two. We resort to the \textit{ab initio} linear response time dependent density functional theory in the…
First-principles calculations of the conventional and acoustic surface plasmons (CSPs and ASPs) on the (111) surfaces of Cu, Ag, and Au are presented. The effect of $s-d$ interband transitions on both types of plasmons is investigated by…
Local structure in the colossal thermal expansion material Ag$_3$[Co(CN)$_6$] is studied here using a combination of neutron total scattering and reverse Monte Carlo (RMC) analysis. We show that the large thermal variations in cell…
We report a comparative study of the dynamics of Cu2O, Ag2O and Au2O (i.e. M2O with M = Au, Ag and Cu) using first principle calculations based on the density functional theory. Here for the first time we show that the nature of chemical…
Dynamical correlations and non-local contributions beyond static mean-field theories are of fundamental importance for describing the electronic structure of correlated metals. Their effects are usually described with many-body approaches…
We studied the dynamical properties of Au using our previously developed tight-binding method. Phonon-dispersion and density-of-states curves at T=0 K were determined by computing the dynamical-matrix using a supercell approach. In…