基于密度泛函理论的二聚体紧束缚键参数
Tight-binding bond parameters for dimers across the periodic table from density-functional theory
摘要：
我们从周期1至6和周期表第3至18族元素的所有组合的双原子分子中获得非正交和正交TB模型的参数。TB键参数为1711同源和杂原子二聚体显示出明确的化学趋势。特别是，使用我们的参数，我们比较矩形d带模型，减少sp TB模型以及规范TB模型的sp-和d-价系统，长期以来一直被用来获得定性洞察原子间键。我们的二聚体为基础的TB键参数的整体系统的可转移性进行了讨论，例如为Mo和Si的体基态结构。我们基于二聚体的TB键参数为开发精细的TB参数化和使TB的洞察力可用于指导整个周期表的材料设计提供了一个定义明确且有前途的起点。
英文摘要：
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.
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