Materials Transactions Online

Materials Transactions, Vol.47 No.03 (2006) pp.475-477
© 2006 The Japan Institute of Metals

Electronic Structure of Ni3AlXy (X=B, C, H; 0<y<1)

Izumi Hase

Nanoelectronics Research Institute AIST, Tsukuba 305-8568, Japan

The electronic structures of anti-perovskite-type intermetallic compound Ni3AlXy (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.

(Received 2005/9/16; Accepted 2005/11/10; Published 2006/3/15)

Keywords: Ni3AlXy, Ni3Al, itinerant magnetism, electronic structure, Korringa–Kohn–Rostokar method, coherent-potential approximation

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