First-principle study on substitution of Cu or P into Ni–Sn intermetallic compounds

Abstract The effect on substitution of Cu or P into the Ni–Sn intermetallic compound (IMC) is examined by analyzing the electronic structure based on first-principle calculation. When the Cu atom is substituted for the Ni one in Ni 3 Sn 2 , the resulting Ni–Cu–Sn IMC was energetically unstable, and then it had the higher electrical conductivity by the light electron effective mass. Meanwhile, when the P atom is replaced by the Sn one, the Ni–Sn–P IMC had the higher bulk modulus by the strong p–d hybridization between Ni and Sn or P, and also its electrical conductivity is lessen by the heavy electron effective mass.