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A theoretical analysis of elastic and optical properties of half Heusler MCoSb (M=Ti, Zr and Hf)


Himanshu Joshi, D. P. Rai*, Lalhriatpuia Hnamte, Amel Laref, R. K. Thapa

Source title: 
Heliyon, 2019 (Scopus)
Academic year of acceptance: 

Ab initio calculation of the Elastic and Optical properties of cubic half-Heuslercompounds MCoSb (M ¼Ti, Zr and Hf) are reported using the FP-LAPWapproach of the Density Functional Theory. Generalized Gradient Approximationwas used as the exchange and correlation potential for investigating these properties. It was found that the Bulk modulus decreases with the increase in temperature and increases with the increase in pressure for all of the three Euler compounds under study. The Debye’s temperature along with compressional, Shear and average elastic wave velocities have also been calculated. The elastic results are compared with the available theoretical and experimental works. The optical investigation of the compounds shows highreflectivity at the infrared region of the photon energy. The imaginary part of the dielectric function reveled the optically non-metallic behavior of the MCoSbcompounds, with optical band gap being around 1 eV