The Tight-Binding method: application to AB s-valent dimer

TL;DR

This paper applies the tight-binding method to analyze bond formation and charge transfer in AB s-valent dimers, providing a physical interpretation of electronic structure and binding energy within DFT, useful for deriving interatomic potentials.

Contribution

It introduces a novel application of the tight-binding approximation to AB s-valent dimers, linking DFT electronic structure to interatomic potential derivation.

Findings

Physical interpretation of electronic structure within DFT

Derivation of covalent and ionic interatomic potentials

Analysis of bond formation and charge transfer

Abstract

The AB s-valent dimer is used to analyse bond formation and charge transfer within the tight-binding (TB) approximation. In this way a physical interpretation of the electronic structure and binding energy within density functional theory (DFT) is obtained which lends itself to the derivation of covalent and ionic interatomic potentials.