Electronic Structure of Ni₃AlX_y (X=B, C, H; 0<y<1)

抄録

The electronic structures of anti-perovskite-type intermetallic compound Ni₃AlX_y (X=B, C, H; 0<y<1) have been calculated using coherent-potential approximation (CPA) within the local-density approximation (LDA). Ferromagnetic moment in Ni₃Al rapidly decreases with increasing y for every dopant X, even though the lattice is more expanded than non-doped Ni₃Al.