Tight-binding bond parameters for dimers across the periodic table from density-functional theory

TL;DR

This paper derives comprehensive tight-binding parameters from density-functional theory for all element combinations in dimers across the periodic table, revealing chemical trends and assessing transferability to bulk materials.

Contribution

It provides a systematic set of TB parameters for all dimers from elements 1 to 6 and groups 3 to 18, enabling improved modeling and understanding of interatomic bonds.

Findings

TB parameters show clear chemical trends

Comparison with existing models validates the parameters

Transferability to bulk structures demonstrated for Mo and Si

Abstract

We obtain parameters for non-orthogonal and orthogonal TB models from two-atomic molecules for all combinations of elements of period 1 to 6 and group 3 to 18 of the periodic table. The TB bond parameters for 1711 homoatomic and heteroatomic dimers show clear chemical trends. In particular, using our parameters we compare to the rectangular d-band model, the reduced sp TB model as well as canonical TB models for sp- and d-valent systems which have long been used to gain qualitative insight into the interatomic bond. The transferability of our dimer-based TB bond parameters to bulk systems is discussed exemplarily for the bulk ground-state structures of Mo and Si. Our dimer-based TB bond parameters provide a well-defined and promising starting point for developing refined TB parameterizations and for making the insight of TB available for guiding materials design across the periodic table.