On the Chemical Bonding of Amorphous Sb2Te3

Felix C. Mocanu, Konstantinos Konstantinou, Juraj Mavračić, Stephen R. Elliott

Research output: Contribution to journalLetterScientificpeer-review

1 Citation (Scopus)


An analysis of the electronic structure and chemical bonding in glassy Sb2Te3 is carried out by means of density functional theory calculations, on a computer model generated by ab initio molecular dynamics. A significant antibonding character of electronic states below the Fermi level is observed, which is the characteristic feature of phase-change memory materials. Near-linear chains, with alternating long and short bonds, are found to be an important geometric structural pattern related to this antibonding signature. The electronic structure and chemical bonding analysis, herein, reveals an emergent character of hypervalent interactions in the amorphous phase of Sb2Te3. The intimate link between these near-linear chains, hypervalent interactions, and the fast-switching properties of this technologically important material provides valuable information for the future development of phase-change memory materials.

Original languageEnglish
Article number2000485
Number of pages7
JournalPhysica Status Solidi - Rapid Research Letters
Issue number3
Publication statusPublished - Mar 2021
Publication typeA1 Journal article-refereed


  • chemical bondings
  • density-functional theory
  • molecular dynamics
  • phase-change memories

Publication forum classification

  • Publication forum level 1

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics


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