Pressure effect on the structural, electronic, and elastic properties and Debye temperature of Rh3Nb: first-principles calculations

Abstract

The structural, electronic, and elastic properties and Debye temperature (Θ_D) of the L1₂-type intermetallic compound Rh₃Nb ranging from 0 to 45 GPa have been systemically investigated using first-principles calculations. Lattice parameters, band structure and elastic constants of Rh₃Nb are studied, which are used to evaluate the relationship between these properties and pressure from 0 to 45 GPa. With the increase of pressure, the lattice parameters and volume of Rh₃Nb decrease, while the bulk modulus (B), Young's modulus (E), shear modulus (G) and Poisson's ratio (ν) of Rh₃Nb increase. In addition, Mulliken charge and electron density difference imply that the ionicity increases between Rh and Nb with a rise in pressure. Finally, the Debye temperature (Θ_D) is calculated along with the pressure.