Atomic bonding states of metal and semiconductor elements

Abstract

In this paper, we use density functional theory (DFT) to calculate the deformation electron density of 46 metal and semiconductor elements. The binding-energy and bond-charge model (BBC) model is combined with the tight-binding and density-functional–tight-binding approaches to obtain quantitative information about atomic bonding at the atomic scale and to understand the contributions and effects of deformation energy density, energy shifts, and atomic bonding on the Hamiltonian. The bonding state is obtained through energy shift and deformation charge density. The BBC model involving no assumptions or freely adjustable parameters, has led to consistency between predictions and experimental observations of the cohesive energy and energy density of nanosolids.