Structural, mechanical, electronic, thermal, and optical properties of the inverse-Heusler compounds X2RuPb(X = La, Sc): A first-principles investigation

Topological insulators are novel quantum material states with insulating bulk band gaps and topologically protected metallic surface states that have been extensively studied owing to their intriguing properties for spintronic and quantum-computing applications. The structural, mechanical, electronic, thermal, and optical properties of inverse Heusler compounds La2RuPb and, Sc-2 RuPb in two Hg2CuTi, Cu-2 MnAl-type structures were calculated using the full potential linear muffin-tin orbital simulation methodology as implemented in the computer code,which is based on density functional theory.We employed the local-density approximation for the exchange and correlation potential (XC) terms. Consequently, the optical characteristics of La-2 RuPb, Sc-2 RuPb and elastic constants C-ij and their corresponding elastic moduli were computed for the first time. According to our structural calculations, La-2 RuPb is more stable in its Hg-2 CuTi-type structure than Sc-2 RuPb in its Cu-2 MnAl-type structure. However, the mechanical characteristics demonstrate their stability in the final stages of elastic deformation.