Screened Exchange Lda Determination Of The Ground And Excited State Properties Of Thermoelectrics: Bi2te3

Miyoung Kim, A. Freeman,Clint Geller

PHYSICAL REVIEW B(2005)

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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 154 meV, in excellent agreement with the zero temperature extrapolated experimental value of 162 meV; this value may be compared with previously reported LDA and generalized gradient approximation values of 61 and 50 meV, respectively; and (ii) significant improvement in the effective masses of electrons, with respect to experiments and previous calculations.
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Key words
electron density,spin orbit coupling,effective mass,electronic structure,band gap,band structure,local density approximation,excited states,fermi surface
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