First-principles study of lattice dynamics in thallium-V compounds

H. M.A. Mazouz, A. Belabbes, A. Zaoui, M. Ferhat*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

16 Scopus citations


We have performed first-principles calculations to investigate the structural, lattice dynamics and thermodynamic properties of the zincblende thallium-V compounds: TlAs, TlP and TlN. The ground-state parameters, such as the lattice constant and the bulk modulus, as well as the electronic structure are calculated using the plane wave pseudopotential approach to density functional theory within the local density approximation. Phonon dispersion spectra are derived from the linear response to density functional theory. The present ab initio results for phonon dispersion are compared and contrasted with the common IIIV materials. Thermodynamical properties, calculated using quasiharmonic approximations, are also reported.

Original languageEnglish (US)
Pages (from-to)560-568
Number of pages9
JournalSuperlattices and Microstructures
Issue number6
StatePublished - Dec 2010
Externally publishedYes


  • Ab initio calculations
  • Phonon
  • Thallium compounds

ASJC Scopus subject areas

  • General Materials Science
  • Condensed Matter Physics
  • Electrical and Electronic Engineering


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