The specific heats of solid solutions up to 40 at.% Au in Ag have been measured between 2 and 4\ifmmode^\circ\else\textdegree\fi{}K. electronic heat coefficient $\ensuremath{\gamma}$ decreases on adding at the initial rate about -30% per unit concentration, reaching a minimum value 20% Au. This result disagrees sharply with scattering theories proposed account for increase upon alloying noble metals $b$-subgroup solutes. In view other evidence that wave functions both pure same symmetry near...

Temperature effects on the structural evolution and diffusivity of Cu60Zr40 in liquid glassy states were studied by molecular dynamics simulations using Finnis–Sinclair potential. The pair distribution functions common-neighbor analysis used to investigate variations. It is found that amount pentagonal bipyramids increases sharply a short temperature range about 200 K above glass transition Tg, leading increasing icosahedral cluster centered Cu atom larger Kasper polyhedral Zr atom. mean...

To investigate the relationship between atomic topology, vibrational and electronic properties superconductivity of bismuth, a 216-atom amorphous structure (a-Bi216) was computer-generated using our undermelt-quench approach. Its pair distribution function compares well with experiment. The calculated densities states (eDOS vDOS, respectively) show that eDOS is about 4 times crystalline at Fermi energy, whereas for vDOS energy range roughly same as but shapes are quite different. A simple...

Cooper pairing in two dimensions is analyzed with a set of renormalized equations to determine its binding energy for any fermion number density and all coupling assuming generic pairwise residual interfermion interaction. \ Also considered are pairs (CPs) nonzero center-of-mass momentum (CMM)--usually neglected BCS theory--and their expanded analytically powers the CMM up quadratic terms. A Fermi-sea-dependent {\it linear} term dominates pair excitation weak (also called regime) while more...

A thermal procedure and an ab initio molecular-dynamics method based on the Harris functional, applied to originally crystalline, periodically continued 64-atom cubic cells, is used generate random networks of four different materials varying degrees covalency: C, Si, Ge, a nearly stoichiometric sample Si-N. We obtain their radial distribution functions (RDF's) for time steps, one each material, using densities dictated by experiment. The simulated RDF's amorphous Ge show characteristic...

We report ab initio generated atomic networks of amorphous silicon-nitrogen alloys, $a\ensuremath{-}{\mathrm{SiN}}_{x},$ for 13 different values content x [from 0 to the nearly stoichiometric composition $x=(36/28)=1.29].$ The structures were obtained using a new thermal procedure. 64-atom periodically continued cubic diamondlike cells, containing silicon and randomly substituted nitrogen, amorphized by ``heating'' them just below corresponding melting temperatures, 6 fs time step...

An analysis of the bonding structure nine different amorphous carbon-nitrogen alloys, $a\text{\ensuremath{-}}{\mathrm{C}}_{1\ensuremath{-}x}{\mathrm{N}}_{x}$, concentrations $0\ensuremath{\leqslant}x\ensuremath{\leqslant}0.45$, is performed on ab initio generated atomic random networks. 216-atom periodically-continued cubic diamondlike supercells containing carbons and randomly substituted nitrogens were amorphized by ``heating'' them to a value below melting temperature, using...

Changes in the preferential sites of electrophilic, nucleophilic, and radical attacks on pristine C60 surface with endohedral doping using 3d transition metal atoms were studied via two useful reactivity indices, namely Fukui functions molecular electrostatic potential. Both these calculated at density functional BPW91 level theory DNP basis set. Our results clearly show changes fullerene when it is doped Mn, Fe, Co, or Ni atoms, whereas there are no significant upon Cu Zn atoms. Electron...

Abstract Boron Nitride (BN) is an interesting polymorphic insulator that commonly found in four different crystalline structures, each one with electrical and mechanical properties which makes it attractive material for technological industrial applications. Seeking to improve its features, several experimental simulational works have studied the amorphous phase (a-BN) focusing on electronic structural properties, pressure-induced transformations, a hydrogenated form of a-BN. By means ab...

The first successful theory of superconductivity was the one proposed by Bardeen, Cooper and Schrieffer in 1957. This breakthrough fostered a remarkable growth field that propitiated progress questionings, generating alternative theories to explain specific phenomena. For example, it has been argued Bismuth, being semimetal with low number carriers, does not comply basic hypotheses underlying BCS therefore different approach should be considered. Nevertheless, 2016 based on we put forth...

Magnetism in palladium has been the subject of much work and speculation. Bulk crystalline is paramagnetic with a high magnetic susceptibility. Palladium under pressure nanoclusters have generated interest to scrutinize its properties. Here we report another possibility: may become an itinerant ferromagnet amorphous bulk phase at atmospheric pressure. Atomic d$^{10}$ element, whereas Pd d$^{10-x}$(sp)$^{x}$ material; this, together possible presence 'unsaturated bonds' materials, explain...

An n−dimensional Debye model is analyzed and solved obtaining the phonon density of states, energy lattice specific heat, thus providing a unified approach to teaching this model. Cases with n=1, 2, 3 are explicitly considered.

We report optical gaps for ab initio generated random networks of silicon–nitrogen alloys, a-SiNx, thirteen values x from 0 to x=1.29, a nearly stoichiometric composition. The were constructed by amorphizing 64-atom periodically-continued diamond-like cells containing silicon and nitrogen, with new thermal process Harris-functional based molecular dynamics code in the local density approximation. electron energy levels then calculated obtained using Tauc-like procedure that is not sensitive...