Influence of metalloid antimony on the physical properties of palladium-based half-Heusler compared to the metallic bismuth: A first-principle study

Justification of crystal stability and origin of transport properties in ternary half-Heusler ScPtBi

“…The ScPtBi possesses MgAgAs-type crystal structure belong to the F 43m space group (216), has been built by considering the Bi at Wyckoff position 4a corresponding to the coordinate (0, 0, 0) while Sc and Pt atom at the Wyckoff position 4b (1/2, 1/2, 1/2) and 4c (1/4, 1/4, 1/4), respectively. [16][17][18] The optimized conventional unit cell for ScPtBi has been shown in Fig. 1.…”

“…To understand the elastic and mechanical properties nicely only three self sufficient elastic constants for a cubic crystal are sufficient. Because in the case of cubical symmetry 18 On the other hand, the elastic and mechanical stability can also be conrmed from these independent elastic constants applying Born stability criterion. Since there is no evidence of investigation of these parameters for ScPtBi.…”

“…With a large value of C 11 , ScPtBi is stiffer than the other half-Heuslers belong to the same family (see Table 2). [16][17][18] For details investigation of elastic and mechanical behavior of ScPtBi, we have calculated above-mentioned parameters (B, G, Y, and n) using owing expressions which have been enlisted in Table 2…”

“…The high value of B for the half-Heusler ScPtBi indicates its high incompressibility character compared to the isostructural half-Heuslers ScPdBi, ScNiBi, LuPtBi, LuPdBi and LuPdSb. [16][17][18] The resistance to plastic deformation can be measured by the Shear modulus, G and is associated with a crucial relationship with the hardness of solids. The values of shear modulus, G of the material under study reects the higher resistance against plastic deformation as well as show the high level of micro hardness of ScPtBi in comparison to the recently reported isostructural half-Heusler compounds.…”

“…At the same time, in view of materials science, elastic constants are a very signicant factor because using these some vital information such as ductility, Poisson ratio, hardness, bonding nature, inter-atomic potential can be gured out nicely. [16][17][18] We have also focused on investigating the Milliken bond population analysis and charge density mapping because bonding analysis can give the information about the bonding strength, bonding nature as well as bonding length which is also important for understanding the material nature properly.…”