Ab initio studies of electronic structure of defects in PbTe

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

Research output: Chapter in Book/Report/Conference proceedingConference contribution

1 Citation (Scopus)

Abstract

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
Title of host publicationMaterials Research Society Symposium Proceedings
EditorsS. Ashok, J. Chevallier, B.L. Sopori, M. Tabe, P. Kiesel
Pages455-460
Number of pages6
Volume864
Publication statusPublished - 2005
Event2005 materials Research Society Spring Meeting - San Francisco, CA, United States
Duration: Mar 28 2005Apr 1 2005

Other

Other2005 materials Research Society Spring Meeting
CountryUnited States
CitySan Francisco, CA
Period3/28/054/1/05

Fingerprint

Electronic structure
Atoms
Defects
Valence bands
Conduction bands
Vacancies

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

Cite this

Ahmad, S., Bilc, D., Mahanti, S. D., & Kanatzidis, M. G. (2005). Ab initio studies of electronic structure of defects in PbTe. In S. Ashok, J. Chevallier, B. L. Sopori, M. Tabe, & P. Kiesel (Eds.), Materials Research Society Symposium Proceedings (Vol. 864, pp. 455-460). [E9.23]

Ab initio studies of electronic structure of defects in PbTe. / Ahmad, Salameh; Bilc, Daniel; Mahanti, S. D.; Kanatzidis, Mercouri G.

Materials Research Society Symposium Proceedings. ed. / S. Ashok; J. Chevallier; B.L. Sopori; M. Tabe; P. Kiesel. Vol. 864 2005. p. 455-460 E9.23.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Ahmad, S, Bilc, D, Mahanti, SD & Kanatzidis, MG 2005, Ab initio studies of electronic structure of defects in PbTe. in S Ashok, J Chevallier, BL Sopori, M Tabe & P Kiesel (eds), Materials Research Society Symposium Proceedings. vol. 864, E9.23, pp. 455-460, 2005 materials Research Society Spring Meeting, San Francisco, CA, United States, 3/28/05.
Ahmad S, Bilc D, Mahanti SD, Kanatzidis MG. Ab initio studies of electronic structure of defects in PbTe. In Ashok S, Chevallier J, Sopori BL, Tabe M, Kiesel P, editors, Materials Research Society Symposium Proceedings. Vol. 864. 2005. p. 455-460. E9.23
Ahmad, Salameh ; Bilc, Daniel ; Mahanti, S. D. ; Kanatzidis, Mercouri G. / Ab initio studies of electronic structure of defects in PbTe. Materials Research Society Symposium Proceedings. editor / S. Ashok ; J. Chevallier ; B.L. Sopori ; M. Tabe ; P. Kiesel. Vol. 864 2005. pp. 455-460
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