相关论文: Charge Distributions in Metallic Alloys: a Charge …
The distribution of local charge excesses (DLC) in metallic alloys, previously obtained as a result of the analysis of order N electronic structure calculations, is derived from a variational principle. A phenomenological Charge Excess…
Electronic structure calculations performed on very large supercells have shown that the local charge excesses in metallic alloys are related through simple linear relations to the local electrostatic field resulting from distribution of…
Electronic structure calculations performed on very large supercells have shown that the local charge excesses in metallic alloys are related through simple linear relations to the local electrostatic field resulting from distribution of…
Pauling had proposed that charge is transferred from the more electronegative atom to the less electronegative one during metallic alloying. An expression has recently been derived for the energy of the unlike atom-pair bond using that…
High entropy alloys present a new class of disordered metals which hold promising prospects for the next generation of materials and technology. However, much of the basic physics underlying these robust, multifunctional materials -- and…
Model macroion solutions next to a charged wall show interface \textit{true overcharging}, charge reversal and inversion, and layering. Macroion layering is present, even if the wall or the macroparticle are \textit{uncharged} or if the…
The distribution function for a system of interacting electrons in metals is multivalent in a certain region of wave vectors. One solution among many is isotropic. For other solutions the distribution of electrons over the wave vectors is…
The purpose of this note is to give an elementary derivation of a lower bound on the relativistic Thomas-Fermi-Weizs\"acker-Dirac functional of Thomas-Fermi type and to apply it to get an upper bound on the excess charge of this model.
In this paper we consider the electric multipole moments of fractal distribution of charges. To describe fractal distribution, we use the fractional integrals. The fractional integrals are considered as approximations of integrals on…
We investigate the equilibrium charge distribution along a single annealed polyelectrolyte chain under different conditions. The coupling between the conformation of the chain and the local charge distribution is described for various…
Non-local electrodynamic models are developed for describing metallic surfaces for a diffusive metal. The electric field noise at a distance z_0 from the surface is evaluated and compared with data from ion chips that show anomalous heating…
This study applies response theory to investigate electron charge dynamics, with a particular focus on charge separation. We analytically assess the strengths and limitations of linear and quadratic response theories in describing charge…
The recently proposed Partition Theory (PT) [J.Phys.Chem.A 111, 2229 (2007)] is illustrated on a simple one-dimensional model of a heteronuclear diatomic molecule. It is shown that a sharp definition for the charge of molecular fragments…
We develop a detailed analysis of electron transport in normal diffusive conductors in the presence of proximity induced superconducting correlation. We calculated the linear conductance of the system and the profile of the electric field.…
We study the electrophoretic flow of suspensions of charged colloids with a mesoscopic method that allows to model generic experimental conditions. We show that for highly charged colloids their electrophoretic mobility increases…
Intramolecular electron transfer capability of all metal aromatic and anti-aromatic aluminum cluster compounds is studied in terms of density functional theory based global and local reactivity descriptors. This study will provide important…
Charge fluctuations in the quasi-one-dimensional material Li0.9Mo6O17 are analyzed based on a multi orbital extended Hubbard model. A charge ordering transition induced by Coulomb repulsion is found with a charge ordering pattern different…
A new variational method for studying the equilibrium states of an interacting particles system has been proposed. The statistical description of the system is realized by means of a density matrix. This method is used for description of…
In addition to being the core quantity in density functional theory, the charge density can be used in many tertiary analyses in materials sciences from bonding to assigning charge to specific atoms. The charge density is data-rich since it…
This paper studies function theory on periodic and aperiodic inflationary tessellations.