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.

References in corpus (7)

• A real-space grid implementation of the Projector Augmented Wave method
• Applications of a tight-binding total energy method for transition and noble metals: Elastic Constants, Vacancies, and Surfaces of Monatomic Metals
• A review on non-relativistic fully numerical electronic structure calculations on atoms and diatomic molecules
• NOMAD 2018 Kaggle Competition: Solving Materials Science Challenges Through Crowd Sourcing
• BOPfox program for tight-binding and analytic bond-order potential calculations
• Electronic structure based descriptor for characterizing local atomic environments
• Phase transitions in titanium with an analytic bond-order potential

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