Abstract:The structural, electronic, elastic, thermodynamic and thermoelectric properties of RhTaZ (Z = Si, Ge and Sn) half-Heusler materials have been studied using density functional theory. We have found that the compounds studied can be experimentally synthesized. Also, RhTaZ (Z = Si, Ge and Sn) alloys exhibit a semiconductor behavior following the Slater–Pauling rule. The elastic properties calculated confirm that our compounds are mechanically stable. Using Debye’s quasi-harmonic model, the thermodynamic properti… Show more
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