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

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...

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Bibliographic Details
Published in:physica status solidi (b) 2021-08, Vol.258 (8), p.n/a
Main Authors: Kovalenko, Aleksey V., Bandura, Andrei V., Kuruch, Dmitry D., Lukyanov, Sergey I., Evarestov, Robert A.
Format: Article
Language:English
Subjects:
chemical bonds
effective atomic charges
electron density
hybrid density functional theory calculations
indium telluride
topological analyses
van der Waals interactions
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Summary: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. The results obtained reveal five types of bond critical points of electron density. Two types of InTe bonds and one type of InIn bonds ensure the stability of the tetragonal InTe phase. Two types of TeTe bonds refer to interactions associated with van der Waals forces. Nonequivalent In atoms have different Bader and Hirshfeld effective charges.
ISSN:0370-1972
1521-3951
DOI:10.1002/pssb.202100072