First‐Principles Calculations to Investigate Structural, Electronic, Mechanical, Optical, and Magnetic Properties of RhNbSb Half‐Heusler Compound

Abstract

In this work, the structural, mechanical, electronic, optical and magnetic properties of the RhNbSb half‐Heusler compound were examined and analyzed using density functional theory (DFT). According to the results, type I atomic arrangement is structurally the most stable for the compound. In all three of its atomic arrangement types, the compound is mechanically stable and ductile according to the analysis of its mechanical properties. Generalized gradient approximation (GGA) + U approach was applied in addition to GGA approach, where U is Hubbard parameter, to increase the accuracy of results in electronic band structure, density of states (DOS), and magnetic moments. Therefore, electronic band structure and DOS calculations demonstrate that the compound exhibits metallic properties in both its type I and type II atomic arrangements with GGA predictions. However, under GGA + U calculations, the compound becomes half metal when in type I but it still reflects metallic nature when in type II. The compound’s half‐metallic nature in type I under the GGA+ U method suggests that it may be a good fit for spintronics applications in this type I of its atomic arrangement. The calculated total magnetic moment of the compound under GGA + U approach exactly fits with Slater–Pauling rule of half‐metallic nature in its type I atomic arrangement, a result that supports half‐metallic nature of the compound in type I atomic arrangement for electronic properties under GGA + U prediction. Furthermore, the compound might be taken into consideration for optoelectronic applications according to the results of computed optical characteristics.