We show that when a molecular junction is under an external bias, its properties cannot be uniquely determined by the total electron density in the same manner as the density functional theory for ground state properties. In order to correctly incorporate bias-induced nonequilibrium effects, we present a dual mean field (DMF) approach. The key idea is that the total electron density together wi...

In this work we study electronic properties of quantum dots relevant to Compton scattering and positron annihilation. The system is modeled by an electron gas confined by a spherical potential of given radius and depth. Electron-electron correlations are not considered in this study. We find that the broadening of the electronic momentum density around a suitably defined Fermi momentum scales w...

in this paper, the hartree-fock method has been formulated to investigate some of the ground state properties of quasi-one-dimensional interacting electron gas in the presence of the magnetic field. the bare coulomb interaction between electrons has been assumed. for this system, we have also computed some of its thermodynamic and magnetic properties such as the energy, pressure, incompressibil...

the fuel cells are distinguished as generating of green allocable energy and are electrochemical devices of low environmental impact. porous nanocrystalline strontium-doped lanthanum manganite la0.8sr0.2mno3 (lsm) cathode materials were prepared by mechanochemical route in various grinding times. carbon black was employed to produce pores. the formation of lsm single phase was studied by x-ray ...

in present work, we have calculated the electronic properties including density of states (dos) and electron density for gan, inn and in wurtzite phase for x=0.5. the study is based on density functional theory (dft) with full potential linearized augmented plane wave method (fp-lapw) by generalized gradient approximation (gga-pbesol) for calculating electronic properties. in this report we con...

Electron density (or electron concentration) is a critical metric for characterizing the ionosphere’s mobility. Shortwave technologies, remote sensing systems, and satellite communications—all rely on precise estimations of in ionosphere. Using profiles from FORMOSAT-3/COSMIC (Constellation Observation System Meteorology, Ionosphere, Climate) 2006 to 2013, four-dimensional physical grid model i...

the n-(2-benzoyl-phenyl) oxalyl derivatives are important models for studying of three-centered intramolecular hydrogen bonding in organic molecules. the quantum theoretical calculations for two crystal structures of n-(2-benzoyl-phenyl) oxalyl (compounds i and ii) were performed by density functional theory (b3lyp method and 6-311+g* basis set). from the optimized structures, geometric paramet...

For solar conditions, we numerically integrate the density matrix equation for a thermal electron in the field of a Be ion and other plasma ions and smeared-out electrons. Our results are in agreement with previous calculations that are based on a different physical picture, a picture which postulates the existence of distinct continuum and bound state orbits for electrons. The density matrix c...

For solar conditions, we numerically integrate the density matrix equation for a thermal electron in the field of a Be ion and other plasma ions and smeared-out electrons. Our results are in agreement with previous calculations that are based on a different physical picture, a picture which postulates the existence of distinct continuum and bound state orbits for electrons. The density matrix c...