DOI

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.

Original languageEnglish
Article number2100072
Number of pages7
JournalPhysica Status Solidi (B) Basic Research
Volume258
Issue number8
Early online date22 May 2021
DOIs
StatePublished - Aug 2021

    Research areas

  • chemical bonds, effective atomic charges, electron density, hybrid density functional theory calculations, indium telluride, topological analyses, van der Waals interactions, GATE, COHP, INSE, CRYSTALS, POINTS, ELECTRON-DENSITY

    Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

ID: 84353226