First principles study of structural, electronic and mechanical properties of Rhodium monohydride RhH

摘要

In this work we have reported structural, electronic, elasto-mechanical properties of Rhodium Monohydride (RhH) using the full potential-linearized augmented plane wave method (FP-LAPW) within the framework of density functional theory (DFT). Perdew-Burke-Ernzerhorf generalized gradient approximation (PBE-GGA) has been used to solve exchange correlation functional. The calculated lattice constant is in good agreement with the experimental value. In order to check the stable ground state energy of material structural optimization calculations was performed under ferromagnetic and non-magnetic phases and compound was found to be stable in ferromagnetic phase, hence a stable configuration. The electronic band structure and density of states (DOS) reveals metallic nature. The calculated elastic constants of RhH indicate that RhH is mechanically stable. Bulk modulus, shear modulus (G), and Young's modulus were derived and ductility was discussed.