Insights into the physical properties and anisotropic nature of ErPdBi with an appearance of low minimum thermal conductivity

Abstract

We theoretically study the structural, elastic and optical properties of ErPdBi together with its anisotropic behaviors using density functional theory. It is observed that ErPdBi satisfies the Born stability criteria nicely and possesses high quality of machinability. The anisotropic behavior of ErPdBi is reported with the help of theoretical anisotropy indices incorporating 3D graphical presentation, which suggests that ErPdBi is highly anisotropic in nature. It is noticed that the minimum thermal conductivity is very low for ErPdBi compared to the several species. This low value of minimum thermal conductivity introduces the potentiality of ErPdBi in high-temperature applications such as thermal barrier coatings. In addition, deep optical insights of ErPdBi reveal that our material can be used in different optoelectronic and electronic device applications ranging from organic light-emitting diodes, solar panel efficiency, waveguides etc. to integration of integrated circuits. Therefore, we believe that our results will provide a new insight into high-temperature applications and will benefit for the development of promising optoelectric devices as well.

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

“…The calculated elastic constants, C ij (in GPa), bulk modulus, B (in GPa), shear modulus, G (in GPa), Young's modulus, Y (in GPa), Pugh's indicator (B/G), machinability index m M , Poisson's ratio n, Vickers hardness H v (in GPa) and Peierls stress, s p (in GPa) of ScPtBi half-Heusler nÞ39,40 correlating the elastic moduli and Vicker's hardness to evaluate the hardness of materials and using this correlation the observed value of Vicker's hardness $7.83 GPa (seeTable 2) is fairly good for conventional applications. The Peierls stress, s p can assess the progress of dislocation of a crystal in a glide plane and details explanation can be found in literature in ref 36…”