Exploring the correlation between chemical bonding and structural distortions in TbCu0.33Te2.

Abstract

The design of solid-state materials requests a thorough understanding of the structural preferences among plausible structure models. Since the bond energy contributes to the formation energy of a given structure model, it also is decisive to determine the nature of chemical bonding for a given material. In this context, we were motivated to explore the correlation between chemical bonding and structural distortions within the low-dimensional tellurium fragments in TbCu_0.33Te₂. The ternary telluride was obtained from high-temperature solid-state reactions, while structure determinations based on x-ray diffraction experiments did not point to the presence of any structural distortion above 100 K. However, the results of first-principles-based computations indicate that a potential structural distortion within the low-dimensional tellurium fragments also correlates to an optimization of overall bonding.