Abstract

BENCHERIF, K.. Optical and thermal properties of the half-Heusler VFeSb and NbFeSb alloys. Rev. mex. fis. [online]. 2022, vol.68, n.2, e021601.  Epub Mar 27, 2023. ISSN 0035-001X.  https://doi.org/10.31349/revmexfis.68.021601.

In this work, we used the first-principles method FP-LAPW based on density functional theory (DFT) to study the thermal and optical properties of half-Heusler compounds VFeSb and NbFeSb. These materials are characterized with a small and narrow band gap semiconductors close to the Fermi level; following the electron number and other structural properties of these materials, they are expected to have a high thermoelectric performance. In our calculations, we will use the structural and electronic properties for our materials already calculated in previous publications. The modified Becke-Johnson exchange potential (mBJ)-LDA approach was also used. Optical properties such as complex dielectric function, refractive index, reflectivity, and energy loss function for incident photon energy up to 30 eV have been predicted. We also analyze the influence of the pressure and temperature on the primitive cell volume, heat capacity, volume expansion coefficient, and Debye temperature of the Half-Heusler compounds.

Keywords : DFT; (mBJ)-LDA; optical properties; thermal properties; half-Heusler.

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