Ab initio studies of electronic structure of defects in PbTe

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

doi:10.1557/proc-864-e9.23

Ab initio studies of electronic structure of defects in PbTe

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

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Conference article › peer-review

1 Scopus citations

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 language	English (US)
Article number	E9.23
Pages (from-to)	455-460
Number of pages	6
Journal	Materials Research Society Symposium Proceedings
Volume	864
DOIs	https://doi.org/10.1557/proc-864-e9.23
State	Published - 2005
Event	2005 materials Research Society Spring Meeting - San Francisco, CA, United States Duration: Mar 28 2005 → Apr 1 2005

ASJC Scopus subject areas

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

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title = "Ab initio studies of electronic structure of defects in PbTe",

abstract = "Ab initio electronics structure calculations have been carried out in a series of RPb2n-1Te2n, 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.",

author = "Salameh Ahmad and Daniel Bilc and Mahanti, {S. D.} and Kanatzidis, {M. G.}",

year = "2005",

doi = "10.1557/proc-864-e9.23",

language = "English (US)",

volume = "864",

pages = "455--460",

journal = "Materials Research Society Symposium - Proceedings",

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note = "2005 materials Research Society Spring Meeting ; Conference date: 28-03-2005 Through 01-04-2005",

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TY - JOUR

T1 - Ab initio studies of electronic structure of defects in PbTe

AU - Ahmad, Salameh

AU - Bilc, Daniel

AU - Mahanti, S. D.

AU - Kanatzidis, M. G.

PY - 2005

Y1 - 2005

N2 - Ab initio electronics structure calculations have been carried out in a series of RPb2n-1Te2n, 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.

AB - Ab initio electronics structure calculations have been carried out in a series of RPb2n-1Te2n, 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.

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DO - 10.1557/proc-864-e9.23

M3 - Conference article

AN - SCOPUS:30544431971

VL - 864

SP - 455

EP - 460

JO - Materials Research Society Symposium - Proceedings

JF - Materials Research Society Symposium - Proceedings

SN - 0272-9172

M1 - E9.23

T2 - 2005 materials Research Society Spring Meeting

Y2 - 28 March 2005 through 1 April 2005

ER -

Ab initio studies of electronic structure of defects in PbTe

Abstract

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