Structural, electronic, elastic, thermoelectric and thermodynamic properties of the NbMSb half heusler (M¼Fe, Ru, Os) compounds with first principle calculations

مقال فى مجلة
Verma, O.Miloud Abid a, S. Menouer a, A. Yakoubi a, H. Khachai a, S. Bin Omran b, G. Murtaza c, Deo Prakash d, *, R. Khenata e, **, K.D. . 2016
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رقم المجلد
93
الصفحات
171-183
تاريخ المؤتمر
ملخص المنشورات

The structural, electronic, elastic, thermoelectric and thermodynamic properties of NbMSb<br />
(M ¼ Fe, Ru, Os) half heusler compounds are reported. The full-potential linearized<br />
augmented plane wave (FP-LAPW) plus local orbital (lo) method, based on the density<br />
functional theory (DFT) was employed for the present study. The equilibrium lattice<br />
parameter results are in good compliance with the available experimental measurements.<br />
The electronic band structure and Boltzmann transport calculations indicated a narrow<br />
indirect energy band gap for the compound having electronic structure favorable for<br />
thermoelectric performance as well as with substantial thermopowers at temperature<br />
ranges from 300 K to 800 K. Furthermore, good potential for thermoelectric performance<br />
(thermopower S  500 meV) was found at higher temperature. In addition, the analysis of<br />
the charge density, partial and total densities of states (DOS) of three compounds<br />
demonstrate their semiconducting, ionic and covalent characters. Conversely, the calculated<br />
values of the Poisson's ratio and the B/G ratio indicate their ductile makeup. The<br />
thermal properties of the compounds were calculated by quasi-harmonic Debye model as<br />
implemented in the GIBBS code.