ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


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

J. Jenke, A. N. C. Ladines, T. Hammerschmidt, D. G. Pettifor, R. Drautz.

Physical Review Materials, 5, 023801, (2021)

Parameters (inverse decay length) of orthogonal tight-binding models of homoatomic and heteroatomic dimers across the periodic table obtained from downfolding the DFT eigenspectrum to a tight-binding minimal basis.

We obtain parameters for nonorthogonal and orthogonal tight-binding (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 parametrizations and for making the insight of TB available for guiding materials design across the periodic table.

Keyword(s): DFT; tight-binding
Cite as: https://link.aps.org/doi/10.1103/PhysRevMaterials.5.023801
DOI: 10.1103/PhysRevMaterials.5.023801
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