Skip to main content

Properties of the Magnetic Hydride YFe2H4 from First Principles Calculations

  • D.J. Singh (a1) and M. Gupta (a2)

YFe2H4 is a ferromagnetic metal with magnetization higher than the Laves phase parent compound, YFe2. Here, the electronic and magnetic properties of YFe2H4 are studied using density functional calculations, in order to elucidate the reasons for this. The electronic structure of YFe2H4 differs from that of YFe2 both because of the lattice expansion upon hydriding and because of chemical interactions involving H. However, the main reason for the increased magnetization is found to be the lattice expansion.

Hide All
1. Bushow, K.H.J., in Handbook on the Physics and Chemistry of Rare Earths, ed. Gschneidner, K.A. Jr, Eyring, L., Vol. 6, pp 1111 (North Holland, 1984).
2. Buschow, K.H.J. and van Diepen, A.M., Solid State Commun. 19, 79 (1976).
3. Buschow, K.H.J. and Sherwood, R.C., J. Appl. Phys. 48, 4643 (1977).
4. Wiesinger, G. and Hilscher, G., in Topics in Applied Physics, ed. Schlapbach, L., Vol. 63, pp 285341 (Springer-Verlag, 1988).
5. Elsasser, C., Zhu, J., Louie, S.G., Fahnle, M. and Chan, C.T., J. Phys. Condens. Matter 10, 5081 (1988).
6. Papaconstantopoulos, D.A., Europhys. Lett. 15, 621 (1991).
7. Coehoorn, R., Phys. Rev. B 39, 13072 (1989).
8. Shoemaker, D.P. and Shoemaker, C.B., J. Less Common Met. 68, 43 (1979).
9. Kanematsu, K., J. Appl. Phys. 75, 7105 (1994).
10. Paul-Boncour, V., Guenee, L., Latroche, M., Escorne, M., Percheron-Guegan, A., Reichl, Ch. and Wiesinger, G., J. Alloys Compd. 253–254, 272 (1997).
11. Paul-Boncour, V. and Percheron-Guegan, A., J. Alloys Compd. 293–295, 237 (1999).
12. Paul-Boncour, V., Guenee, L., Latroche, M., Percheron-Guegan, A., Ouladdiaf, B. and Bouree-Vigneron, F., J. Solid State Chem. 142, 120 (1999).
13. Singh, D.J., Planewaves Pseudopotentials and the LAPW Method (Kluwer Academic, 1994).
14. Singh, D., Phys. Rev. B 43, 6388 (1991).
15. Didisheim, J.-J., Yvon, K., Fischer, P. and Tissot, P., Solid State Commun. 38, 637 (1981).
16. Mohn, P. and Schwarz, K., Physica 130B, 26 (1985).
17. Sabiryanov, R.F. and Jaswal, S.S., Phys. Rev. B 57, 7767 (1998).
18. As may be seen in the projected density of states, hybridization does result in some Fe d character in the majority spin bands above the Fermi level.
19. Hochst, H., Colavita, E. and Buschow, K.H.J., Phys. Rev. B 31, 6167 (1985).
20. Pajda, M., Ahuja, R., Johansson, B., Wills, J.M., Figiel, H., Pajda, A. and Eriksson, O., J. Phys. Condens. Matter 8, 3373 (1996).
21. Matar, S.F. and Paul-Boncour, V., C. R. Acad. Sci. Paris, Serie IIc, Chimie 3, 27 (2000).
Recommend this journal

Email your librarian or administrator to recommend adding this journal to your organisation's collection.

MRS Online Proceedings Library (OPL)
  • ISSN: -
  • EISSN: 1946-4274
  • URL: /core/journals/mrs-online-proceedings-library-archive
Please enter your name
Please enter a valid email address
Who would you like to send this to? *


Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed