First principles investigation of the electronic and magnetic properties of YFe2 and YFe2H3 within the density functional theory (DFT);Étude ab initio des structures électroniques et magnétiques des systèmes YFe2 et YFe2H3 au sein de la théorie de la fonctionnelle de la densité (DFT)

Comptes Rendus de l'Academie des Sciences - Series IIc: Chemistry

Volumn 3, Issue 1, 2000, Pages 27-33

  Matar, Samir F ^a   Paul Boncour, Valérie ^b  

^a INST CHIM MATIERE COND BORDEAUX   (France)

^b CNRS   (France)

Author keywords

Alloys; Chemical bonding; DFT; Hydrides; Laves phases; LSDA; Magnetism

Indexed keywords

EID: 0034147285     PISSN: 13871609     EISSN: None     Source Type: Journal    
DOI: 10.1016/s1387-1609(00)00108-0     Document Type: Article

References (14)

1. [1] Laves F., Theory of Alloy Phases, American Society for Metals, Cleveland, OH, 1956, p. 124.
2. [2] Boring A.M., Albers R.C., Schadler G.H, Lawso A.C., Weinberger P., Christensen N.E., Phys. Rev. B 36 (1987) 5507.
3. [3] Paul-Boncour V., Guénée L., Latroche M., Escorne M., Percheron-Guegan A., Reichl C., Wiesinger G., J. Alloys and Compounds 253-254 (1997) 272.
4. [4] Paul-Boncour V., Guénée L., Latroche M., Percheron-Guegan A., Ouladdiaf B., Bourée-Vigneron F., J. Solid State Chemistry 142 (1999) 120.
5. [5] Kohn W., Vashishta P., in : Lundquist S., March N.H. (éds), Theory of the inhomogeneous electron gas, Plenum Press, New York, 1983, pp. 79-147.
6. [6] von Barth J., Hedin D., J. Phys. C 5 (1972) 1629; Janak J.F., Solid State Commun. 25 (1978) 53.
7. [6] von Barth J., Hedin D., J. Phys. C 5 (1972) 1629; Janak J.F., Solid State Commun. 25 (1978) 53.
8. [7] Williams A.R., Kübler J., Gelatt C.D. Jr., Phys. Rev. B19 (1979) 6094.
9. [8] Eyert V. Matar S.F. Résultats non publiés (1994); Eyert V., Electronic structure calculations for crystalline materials, in : Springborg M. (éd.), Density functional methods: Applications in Chemistry and Materials science, Wiley, Chichester, 1977, 233-304; Janak J.F., Phys. Rev. 16 (1977) 255.
10. [8] Eyert V. Matar S.F. Résultats non publiés (1994); Eyert V., Electronic structure calculations for crystalline materials, in : Springborg M. (éd.), Density functional methods: Applications in Chemistry and Materials science, Wiley, Chichester, 1977, 233-304; Janak J.F., Phys. Rev. 16 (1977) 255.
11. [8] Eyert V. Matar S.F. Résultats non publiés (1994); Eyert V., Electronic structure calculations for crystalline materials, in : Springborg M. (éd.), Density functional methods: Applications in Chemistry and Materials science, Wiley, Chichester, 1977, 233-304; Janak J.F., Phys. Rev. 16 (1977) 255.
12. [9] Kanematsu K., J. Appl. Phys. 75 (1994) 7105.
13. [10] Mohn P., Schwarz K., Physica B 130 (1985) 26.
14. [11] Westlake D.G., J. Less Common Met. 75 (1980) 177.