First-principles electronic structure, phonon properties, lattice thermal conductivity and prediction of figure of merit of FeVSb half-Heusler.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
Shivprasad S Shastri, Sudhir K Pandey

Abstract

In this work, we have studied the electronic structure of a promising thermoelectric half-Heusler FeVSb using FP-LAPW method and SCAN meta-GGA including spin-orbit coupling. Using the obtained electronic structure and transport calculations we try to address the experimental Seebeck coefficient S of FeVSb samples. The good agreement between the experimental and calculated S suggests the band gap could be ∼0.7 eV. This is supported by the obtained mBJ band gap of ∼0.7 eV. Further, we study and report the phonon dispersion, density of states and thermodynamic properties. The effect of long range Coulomb interactions on phonon frequencies are also included by nonanalytical term correction. Under quasi-harmonic approximation, the thermal expansion behaviour up to 1200 K is calculated. Using the first-principles anharmonic phonon calculations, the lattice thermal conductivity κ ph of FeVSb is obtained under single-mode relaxation time approximation considering the phonon-phonon interaction. At 300 K, the calculated κ ph is ∼18.6 W m-1 K-1 which is higher compared to experimental value. But, above 500 K the calculated κ ph is in good agreement with experiment. A prediction of figure of merit ZT and efficiency for p-type and n-type Fe...Continue Reading

References

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Oct 7, 2015·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Luc AndreaLaurent Chaput
Feb 24, 2020·The Journal of Chemical Physics·Peter BlahaLaurence D Marks
Apr 22, 2020·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Shivprasad Shivaram Shastri, Sudhir Kumar Pandey

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Citations

Apr 23, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Shivprasad S Shastri, Sudhir K Pandey
Aug 18, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Quanwei JiangGuocai Tian
Aug 27, 2021·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Vivek PandeySudhir K Pandey

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