Ab initio studies of electronic structure of defects in PbTe

Salameh Ahmad, Daniel Bilc, S. D. Mahanti, M. G. Kanatzidis

Research output: Contribution to journalConference article

1 Citation (Scopus)


Ab initio electronics structure calculations have been carried out in a series of RPb 2n-1Te 2n, n=16, compounds to understand the nature of "defect" states introduced by R where R = vacancy, monovalent Na, K, Rb, Cs, Ag atoms and divalent Cd atoms. We find that the density of states (DOS) near the top of the valence band and the bottom of the conduction band get significantly modified. The Na atom seems to perturb this region least (ideal acceptor in PbTe) and the other monovalent atoms enhance the DOS near the top of the valence band. Cd is an interesting case, since it introduces a strong resonance state near the bottom of the conduction band.

Original languageEnglish
Article numberE9.23
Pages (from-to)455-460
Number of pages6
JournalMaterials Research Society Symposium Proceedings
Publication statusPublished - Dec 1 2005
Event2005 materials Research Society Spring Meeting - San Francisco, CA, United States
Duration: Mar 28 2005Apr 1 2005


ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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