Screened exchange LDA determination of the ground and excited state properties of thermoelectrics: Bi2Te3

Miyoung Kim, Arthur J Freeman, Clint B. Geller

Research output: Contribution to journalArticle

63 Citations (Scopus)

Abstract

Predicting the performance of thermoelectric materials requires precise knowledge of the Fermi surface and near-lying electronic structures. While Bi2Te3 is a major constituent of the active layers in commercial thermoelectric coolers, ab initio electronic structure theory heretofore has failed to reproduce the measured experimental band gap. Herein, we report self-consistent screened-exchange local density approximation (sX-LDA) calculations for the electronic structure of Bi2Te3, using the precise full-potential linearized augmented plane-wave method including self-consistent spin-orbit coupling. Our results include (i) a predicted sX-LDA band gap of 154meV, in excellent agreement with the zero temperature extrapolated experimental value of 162meV; this value may be compared with previously reported LDA and generalized gradient approximation values of 61 and 50meV, respectively; and (ii) significant improvement in the effective masses of electrons, with respect to experiments and previous calculations.

Original languageEnglish
Article number035205
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume72
Issue number3
DOIs
Publication statusPublished - Jul 15 2005

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Excited states
Ground state
Electronic structure
Local density approximation
electronic structure
ground state
Energy gap
approximation
excitation
thermoelectric materials
Fermi surface
coolers
Fermi surfaces
Orbits
plane waves
orbits
gradients
Electrons
electrons
Experiments

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Screened exchange LDA determination of the ground and excited state properties of thermoelectrics : Bi2Te3. / Kim, Miyoung; Freeman, Arthur J; Geller, Clint B.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 72, No. 3, 035205, 15.07.2005.

Research output: Contribution to journalArticle

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