Tight-binding bond parameters for dimers across the periodic table from density-functional theory
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.
Keywords
Cite
@article{arxiv.1909.04561,
title = {Tight-binding bond parameters for dimers across the periodic table from density-functional theory},
author = {Jan Jenke and Alvin N. Ladines and Thomas Hammerschmidt and David G. Pettifor and Ralf Drautz},
journal= {arXiv preprint arXiv:1909.04561},
year = {2021}
}