Atomic bonding and electrical characteristics of metallic and semi-metallic elements

TL;DR

This study employs density functional theory and advanced models to analyze atomic bonding and electrical properties of 46 metallic and semi-metallic elements, providing detailed insights into their electronic structures.

Contribution

It introduces a combined approach using BBC, tight binding, and DFT methods to quantitatively analyze atomic bonding and electronic properties at the atomic scale.

Findings

Quantitative atomic bonding information obtained for 46 elements

Insights into deformation energy density and energy shifts

Understanding of atomic bonding effects on the Hamiltonian

Abstract

In this paper, we use density functional theory to calculate the electronic structure and properties of 46 metallic and semi-metallic 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.