On Semi-Classical Approach to Materials Electronic Structure

Abstract

Materials atomic structure, ground-state and physical properties as well as their chemical reactivity mainly are determined by electronic structure. When first-principles methods of studying the electronic structure acquire good predictive power, the best approach would be to design new functional materials theoretically and then check experimentally only most perspective ones. In the paper, the semi-classical model of multi-electron atom is constructed, which makes it possible to calculate analytically (in special functions) the electronic structure of atomic particles themselves and materials as their associated systems. Expected relative accuracy makes a few percent, what is quite acceptable for materials science purposes.

Construction of semiclassical interatomic B–B pair potential to characterize all-boron nanomaterials

“…Recently, it has been demonstrated [54,55] that electronic structure of any bounded system of atoms-molecules, clusters or even condensed matter-with a good accuracy can be calculated within the semiclassical approximation expressing electric SCF (Self Consistent Field) affecting atomic electrons by Coulomb-like (pseudo) potentials. Based on electric charge density and electric field potential radial distributions in constituent atoms obtained in this way, one can construct semiclassical interatomic pair potentials needed for calculating the important physical characteristics of any bounded system of atoms.…”