Pressure effect on the structural, electronic, and elastic properties and Debye temperature of Rh3Nb: first-principles calculations
The structural, electronic, and elastic properties and Debye temperature (ΘD) 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 (ΘD) is calculated along with the pressure.