Bonding and Electronic Properties of Cs3Te22

F. Boucher, Roger Rousseau

Research output: Contribution to journalArticle

43 Citations (Scopus)

Abstract

The compound Cs3Te22 is well-known for its interesting structural features. It contains both a unique 2,3-connected defect square Te sheet and Te8 rings. For a better understanding of the structure and bonding, the band structure of Cs3Te22 is examined by means of the ab initio tight-binding linear muffin-tin orbital (TB-LMTO) method, which is based upon density functional theory (DFT). The calculations are complemented by an analysis of the electronic density topology with the electron localization function (ELF) and a traditional orbital analysis using the projected density of states (DOS) and the crystal orbital Hamiltonian population (COHP). Our study indicates that the short Te-Te contacts between Te8 rings and the defect Te6 3- sheet in this compound have a direct influence upon the properties of this material. The presence of this interaction perturbs the electronic density relative to that which one obtains from analysis of the isolated defect sheet and leads to favorable conditions for an insulator state.

Original languageEnglish
Pages (from-to)2351-2357
Number of pages7
JournalInorganic Chemistry
Volume37
Issue number10
Publication statusPublished - May 18 1998

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Electronic properties
orbitals
Defects
defects
electronics
Hamiltonians
Tin
rings
Band structure
Density functional theory
tin
topology
Topology
insulators
density functional theory
Crystals
Electrons
crystals
electrons
interactions

ASJC Scopus subject areas

  • Inorganic Chemistry

Cite this

Bonding and Electronic Properties of Cs3Te22 . / Boucher, F.; Rousseau, Roger.

In: Inorganic Chemistry, Vol. 37, No. 10, 18.05.1998, p. 2351-2357.

Research output: Contribution to journalArticle

Boucher, F & Rousseau, R 1998, 'Bonding and Electronic Properties of Cs3Te22 ', Inorganic Chemistry, vol. 37, no. 10, pp. 2351-2357.
Boucher, F. ; Rousseau, Roger. / Bonding and Electronic Properties of Cs3Te22 In: Inorganic Chemistry. 1998 ; Vol. 37, No. 10. pp. 2351-2357.
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