First principles study of structural, electronic and elastic properties of cubic and orthorhombic RhSi

Metal silicides are of great interest due to their numerous applications and interesting properties. Here we present a comprehensive theoretical study of structural, electronic and elastic properties of orthorhombic and cubic phases of rhodium silicide (RhSi) within the framework of density functional theory. The calculated lattice constants and internal in-plane atomic parameters are in good agreement with reported experimental values. The average elastic moduli of polycrystalline aggregates and the Debye temperature are obtained from calculated values of the single crystal elastic constants. The calculated directional dependent bulk and the Young's moduli of orthorhombic RhSi along b axis are found to be significantly smaller than those along a and c axes. Our results suggest strong elastic anisotropy in RhSi.

► Structural, electronic and elastic properties of RhSi are studied within the framework of density functional theory. ► Strong three center (Rh–Si–Rh) directional bonds are formed in RhSi due to the hybridization. ► The average elastic moduli of polycrystalline aggregates are obtained from calculated single crystal elastic constants. ► Results suggest strong elastic anisotropy in RhSi.