The Nature of Chemical Bonds in the Tetragonal Polymorph of InTe: First‐Principles‐Based Topological Analysis

Abstract

The topological analysis of the electron density is first performed for a bulk InTe crystal using the density functional theory calculations. Several types of two‐center chemical interactions have been identified. Crystal orbital Hamilton population method is used to estimate the corresponding bond strength. As expected, the InTe chemical bonds in the –InTe2– ring chains turn out to be the strongest and have a noticeable covalent contribution. The InIn metallic bonds in linear –In– chains are much weaker. The results obtained reveal that the additional InTe bonds between the –In– and –InTe2– chains can be attributed to weak dative interactions. However, due to their multiplicity, these bonds can play an important role in the stability of the tetragonal InTe phase. The van der Waals interactions of neighboring –InTe2– chains also stabilize the crystal structure. Both Hirshfeld and Bader populations show that the effective charge of indium in the –InTe2– ring chain is noticeably greater than that in the –In– linear chain.