tructural, mechanical, and electronic properties of rubidium iodide (RbI) have been extensively investigated utilizing the generalized gradient approximation (GGA) and the fullpotential linearized augmented plane wave (FP-LAPW) approach. The potential was roughly calculated using a modi¯ed Becke–Johnson (mBJ) approximation, which increased the precision of the electronic properties. In this study, RbI is analyzed in a wide range of crystal structures, including topologies like rock salt (RS), CsCl, zinc blende (ZB), NiAs, and wurtzite (WZ), among others. Our research shows a strong relationship between the material's physical properties and the conclusions drawn from both theoretical and experimental studies. Significantly, our results show that the RS form corresponds to RbI's ground state. All the aforermentioned topologies display wide-bandgap semiconductor capabilities, according to further examination of their electronic band structures. Notwithstanding these findings, it was disscovered that RbI has a poor fracture resistance due to its low bulk modulus. Born's stability analysis has shown that RbI is stable in the RS, CsCl, ZB, NiAs, and WZ structures. All RbI structures were discovered to have ionic bonding and to be ductile, and every stabilized system displayed anisotropic stability. Using the Cauchy pressure and Poisson's ratio, the stiffness of the systems was evaluated, with the RS structure proving to be the stiffest. Overall, the findings illuminate the physical properties of RbI, providing valuable insights that could facilitate the creation and refinement of novel materials possessing desirable characteristics

العنوان

Modern Physics Letters B

الناشر

WORLD SCIENTIFIC PUBL CO PTE LTD

بلد الناشر

سنغافورة

Indexing

Thomson Reuters

معامل التأثير

1,948

نوع المنشور

Both (Printed and Online)

المجلد

37

السنة

2023

الصفحات

15