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

PDF(Free)PDF (Free) Table of ContentsTable of Contents


  1. C. Pfleiderer, M. Uhlarz, S. M. Hayden, R. Vollmer, H. von Lohneysen, N. R. Bernhoeft and G. G. Lonzarich: Nature 412 (2001) 58–61.
  2. S. S. Saxena, P. Agarwal, K. Ahilan, F. M. Grosche, R. K. W. Haselwimmer, N. J. Steiner, E. Pugh, I. R. Walker, S. R. Julian, P. Monthoux, G. G. Lonzarich, A. Huxley, I. Sheikin, C. Braithwaite and J. Flouquet: Nature 406 (2000) 587–592.
  3. D. Aoki, A. Huxley, E. Ressouche, D. Braithwaite, J. Flouquet, J. P. Brison, C. Lhotel and C. Paulsen: Nature 413 (2001) 613–616.
  4. T. He, Q. Huang, A. P. Ramire, Y. Wang, K. A. Rega, N. Rogado, M. A. Hayward, M. K. Haas, J. S. Slusky, K. Inumara, H. W. Zandbergen, N. P. Ong and R. J. Cava: Nature 411 (2001) 54–56.
  5. Y. Maeno, H. Hashimoto, K. Yoshida, S. Nishizaki, T. Fujita, J. G. Bednorz and F. Lichtenberg: Nature 372 (1994) 532–534.
  6. K. Shimizu, T. Kimura, S. Furumoto, K. Takeda, K. Kontani, Y. Onuki and K. Amaya: Nature 412 (2001) 316–318.
  7. P. G. Niklowitz, F. Beckers, G. G. Lonzarich, G. Knabel, B. Salce, J. Thomasson, N. Bernhoeft, D. Braithwaite and J. Flouquet: Phys. Rev. B 72 (2005) 024424, 1–10.
  8. T. Kanomata: private communications.
  9. I. Hase: Phys. Rev. B 70 (2004) 033105, 1–4.
  10. H. Akai: see
  11. B. I. Min, A. J. Freeman and H. J. F. Jansen: Phys. Rev. B 37 (1988) 6757–6762.
  12. J. Xu, B. I. Min, A. J. Freeman and T. Oguchi: Phys. Rev. B 41 (1990) 5010–5016 and references therein.
  13. G. Y. Guo, Y. K. Wang and L. S. Hsu: J. Magn. Magn. Mater. 239 (2002) 91–93.
  14. A. Aguayo, I. I. Mazin and D. J. Singh: Phys. Rev. Lett. 92 (2004) 147201, 1–4.
  15. T. Moriya: Spin Fluctuations in Itinerant Electron Magnetism, (Springer-Verlag, Berlin, 1985) pp.~78–81.


© 2002 The Japan Institute of Metals
Comments to us :