Abstract:First-principles calculations were carried out to investigate the structural stabilities and electronic properties of RhZr. The plane wave based pseudopotential method was used, in which both the local density approximation (LDA) and the generalized gradient approximation (GGA) implanted in the CASTEP code were employed. The internal positions of atoms in the unit cell were optimized and the ground state properties such as lattice parameter, density of state, cohesive energies and enthalpies of formation of ortho-RhZr and cubic-RhZr were calculated. The calculation results indicate that ortho-RhZr can form more easily than cubic-RhZr and the ortho-RhZr is more stable than cubic-RhZr. The density of states (DOS) reveals that the strong bonding in the Rh−Zr and Rh−Rh or Zr−Zr interaction chains accounts for the structural stability of ortho-RhZr and the hybridization between Rh-4d states and Zr-4d states is strong.

Key words: RhZr; first-principles; phase stability; electronic properties