Electronic structure of (AgSb)xPbn-2xTen

Daniel I. Bilc, S. D. Mahanti, Mercouri G Kanatzidis

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

1 Citation (Scopus)

Abstract

Complex quaternary chalcogenides (AgSb)xPbn-2xTe n (02 (x=n/2). These calculations were carried out within ab initio density functional theory (DFT) using full potential linearized augmented plane wave (LAPW) method. The generalized gradient approximation (GGA) was used to treat the exchange and correlation potential. Spin-orbit interaction (SOI) was incorporated using a second variational procedure. Since it is difficult to treat disorder in ab initio calculations, we have used several ordered structures for AgSbTe 2. All these structures show semimetallic behavior with a pseudogap near the Fermi energy. Te and Sb p Orbitals, which are close in energy, hybridize rather strongly indicating a covalent interaction between Te and Sb atoms.

Original languageEnglish
Title of host publicationMaterials Research Society Symposium - Proceedings
EditorsG.S. Nolas, J. Yang, T.P. Hogan, D.C. Johnson
Pages289-294
Number of pages6
Volume793
Publication statusPublished - 2003
EventThermoelectric Materials 2003 - Research and Applications - Boston, MA., United States
Duration: Dec 1 2003Dec 3 2003

Other

OtherThermoelectric Materials 2003 - Research and Applications
CountryUnited States
CityBoston, MA.
Period12/1/0312/3/03

Fingerprint

Electronic structure
Chalcogenides
Fermi level
Density functional theory
Orbits
Atoms

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

Cite this

Bilc, D. I., Mahanti, S. D., & Kanatzidis, M. G. (2003). Electronic structure of (AgSb)xPbn-2xTen. In G. S. Nolas, J. Yang, T. P. Hogan, & D. C. Johnson (Eds.), Materials Research Society Symposium - Proceedings (Vol. 793, pp. 289-294)

Electronic structure of (AgSb)xPbn-2xTen. / Bilc, Daniel I.; Mahanti, S. D.; Kanatzidis, Mercouri G.

Materials Research Society Symposium - Proceedings. ed. / G.S. Nolas; J. Yang; T.P. Hogan; D.C. Johnson. Vol. 793 2003. p. 289-294.

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

Bilc, DI, Mahanti, SD & Kanatzidis, MG 2003, Electronic structure of (AgSb)xPbn-2xTen. in GS Nolas, J Yang, TP Hogan & DC Johnson (eds), Materials Research Society Symposium - Proceedings. vol. 793, pp. 289-294, Thermoelectric Materials 2003 - Research and Applications, Boston, MA., United States, 12/1/03.
Bilc DI, Mahanti SD, Kanatzidis MG. Electronic structure of (AgSb)xPbn-2xTen. In Nolas GS, Yang J, Hogan TP, Johnson DC, editors, Materials Research Society Symposium - Proceedings. Vol. 793. 2003. p. 289-294
Bilc, Daniel I. ; Mahanti, S. D. ; Kanatzidis, Mercouri G. / Electronic structure of (AgSb)xPbn-2xTen. Materials Research Society Symposium - Proceedings. editor / G.S. Nolas ; J. Yang ; T.P. Hogan ; D.C. Johnson. Vol. 793 2003. pp. 289-294
@inproceedings{26207bcc421446cba89862b6c2ffcc4d,
title = "Electronic structure of (AgSb)xPbn-2xTen",
abstract = "Complex quaternary chalcogenides (AgSb)xPbn-2xTe n (02 (x=n/2). These calculations were carried out within ab initio density functional theory (DFT) using full potential linearized augmented plane wave (LAPW) method. The generalized gradient approximation (GGA) was used to treat the exchange and correlation potential. Spin-orbit interaction (SOI) was incorporated using a second variational procedure. Since it is difficult to treat disorder in ab initio calculations, we have used several ordered structures for AgSbTe 2. All these structures show semimetallic behavior with a pseudogap near the Fermi energy. Te and Sb p Orbitals, which are close in energy, hybridize rather strongly indicating a covalent interaction between Te and Sb atoms.",
author = "Bilc, {Daniel I.} and Mahanti, {S. D.} and Kanatzidis, {Mercouri G}",
year = "2003",
language = "English",
volume = "793",
pages = "289--294",
editor = "G.S. Nolas and J. Yang and T.P. Hogan and D.C. Johnson",
booktitle = "Materials Research Society Symposium - Proceedings",

}

TY - GEN

T1 - Electronic structure of (AgSb)xPbn-2xTen

AU - Bilc, Daniel I.

AU - Mahanti, S. D.

AU - Kanatzidis, Mercouri G

PY - 2003

Y1 - 2003

N2 - Complex quaternary chalcogenides (AgSb)xPbn-2xTe n (02 (x=n/2). These calculations were carried out within ab initio density functional theory (DFT) using full potential linearized augmented plane wave (LAPW) method. The generalized gradient approximation (GGA) was used to treat the exchange and correlation potential. Spin-orbit interaction (SOI) was incorporated using a second variational procedure. Since it is difficult to treat disorder in ab initio calculations, we have used several ordered structures for AgSbTe 2. All these structures show semimetallic behavior with a pseudogap near the Fermi energy. Te and Sb p Orbitals, which are close in energy, hybridize rather strongly indicating a covalent interaction between Te and Sb atoms.

AB - Complex quaternary chalcogenides (AgSb)xPbn-2xTe n (02 (x=n/2). These calculations were carried out within ab initio density functional theory (DFT) using full potential linearized augmented plane wave (LAPW) method. The generalized gradient approximation (GGA) was used to treat the exchange and correlation potential. Spin-orbit interaction (SOI) was incorporated using a second variational procedure. Since it is difficult to treat disorder in ab initio calculations, we have used several ordered structures for AgSbTe 2. All these structures show semimetallic behavior with a pseudogap near the Fermi energy. Te and Sb p Orbitals, which are close in energy, hybridize rather strongly indicating a covalent interaction between Te and Sb atoms.

UR - http://www.scopus.com/inward/record.url?scp=2442438859&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=2442438859&partnerID=8YFLogxK

M3 - Conference contribution

VL - 793

SP - 289

EP - 294

BT - Materials Research Society Symposium - Proceedings

A2 - Nolas, G.S.

A2 - Yang, J.

A2 - Hogan, T.P.

A2 - Johnson, D.C.

ER -