Related papers: Simulation and modeling of the electronic structur…
A spectroscopic method is applied to measure the inelastic quasi-particle relaxation rate in a disordered Fermi liquid. The quasi-particle relaxation rate, $\gamma$ is deduced from the magnitude of fluctuations in the local density of…
Materials with optimized band gap are needed in many specialized applications. In this work, we demonstrate that Hellmann-Feynman forces associated with the gap states can be used to find atomic coordinates with a desired electronic density…
We report the results of ab initio molecular dynamics simulations of liquid Ga_xAs_{1-x} alloys at five different concentrations, at a temperature of 1600 K, just above the melting point of GaAs. The liquid is predicted to be metallic at…
We explore the properties of 3-atom complexes of alkali-metal diatomic molecules with alkali-metal atoms, which may be formed in ultracold collisions. We estimate the densities of vibrational states at the energy of atom-diatom collisions,…
Ab initio molecular dynamics simulations are used to investigate the structure and electronic properties of the liquid Ag-Se system at three compositions. The realism of the simulations is demonstrated by comparison with diffraction data…
With the use of {\em ab initio} based molecular dynamics simulations we study the structural, dynamical and electronic properties of glassy g-GeS$_2$ at room temperature. From the radial distribution function we find nearest neighbor…
Numerical simulations of clusters of galaxies provide a unique way to follow the dynamics of these systems. The models reveal many characteristics of the merging process of subclusters: shock structure and strength, temperature distribution…
Theoretical descriptions of the spectrum of electronic excitations in real metals have not yet reached a fully predictive, "first-principles" stage. In this paper we begin by presenting brief highlights of recent progress made in the…
The magnetization and hole distribution of Mn clusters in (Ga,Mn)As are investigated by all-electron total energy calculations using the projector augmented wave method within the density-functional formalism. It is found that the…
In metallic nanoparticles, the cluster geometric structures control the particle's electronic band structure, polarizability, and catalytic properties. Analyzing the structural properties is a complex problem; the structure of an assembled…
Composition, atomic structure, and electronic properties of TM$_x$Mg$_y$O$_z$ clusters (TM = Cr, Ni, Fe, Co, $x+y \leq 3$) at realistic temperature $T$ and partial oxygen pressure $p_{\textrm{O}_2}$ conditions are explored using the {\em ab…
The frequency distribution of different parameters of an EXAFS spectrum can be directly sampled by analysing a population of simulated spectra produced by adding computer-generated noise to a reference pattern. The procedure gives…
Size-selected silver clusters on Ag(111) were fabricated with the tip of a scanning tunneling microscope. Unoccupied electron resonances give rise to image contrast and spectral features which shift toward the Fermi level with increasing…
An electron diffraction technique is used to study the structure of clusters formed in an isentropically expanding supersonic argon jet. The formation of the hcp phase with increasing cluster size is reliably detected for the first time.…
The electronic band structure of GaTe has been calculated by numerical atomic orbitals density-functional theory, in the local density approximation. In addition, the valence-band dispersion along various directions of the GaTe Brillouin…
Correlation between geometry, electronic structure and magnetism of solids is both intriguing and elusive. This is particularly strongly manifested in small clusters, where a vast number of unusual structures appear. Here, we employ density…
Four different reactions, $^{32}$S+$^{12}$C and $^{20}$Ne+$^{12}$C at 25 and 50 MeV/nucleon, have been measured with the FAZIA detector capable of full isotopic identification of most forward emitted reaction products. Fragment…
Physics based numerical simulation has been carried out to probe the sub-gap density of states (DOS) and underlying electron transport properties of amorphous oxide based thin film transistors (TFTs). The DOS model of TFTs consists of…
A practical experimental scheme for a quantum simulator of strongly correlated electrons is proposed. Our scheme employs electrons confined in a two dimensional electron gas in a GaAs/AlGaAs heterojunction. Two surface acoustic waves are…
The MHD version of the adaptive mesh refinement (AMR) code, MG, has been employed to study the interaction of thermal instability, magnetic fields and gravity through 3D simulations of the formation of collapsing cold clumps on the scale of…