J. Phys. I France
Volume 4, Numéro 8, August 1994
Page(s) 1199 - 1215
DOI: 10.1051/jp1:1994249
J. Phys. I France 4 (1994) 1199-1215

Band theoretical investigation of substituted CrO 2 within the local density approximation

S. Matar1, V. Eyert2, J. Sticht2, J. Kübler2 and G. Dernazeau1

1  L.C.S.-CNRS, Université Bordeaux 1, F-33405 Talence, France
2  Technical University of Darmstadt, Theoretical Solid State Physics, D-64289 Darmstadt, Germany

(Received 23 December 1993, accepted in final form 25 April 1994)

The effects of substitutions at différent concentrations within the lattice of CrO 2 are investigated assuming ordered configurations. For this purpose we use self-consistent band structure calculations based on the local spin density approximation. All results show an antiparallel spin alignment between host Cr and the substitutional M = Ir, Os, Pt. Depending on the nature of M and its concentration, CrO 2 transforms from a half metallic ferromagnet to a halfmetallic or metallic ferrimagnet.

Les effets de substitutions à différentes concentrations dans le réseau de CrO 2 sont examinés en supposant des configurations ordonnées. Pour ces études on utilise des calculs autocohérents de structure de bande basés sur l'approximation de la densité électronique locale. Les résultats montrent des spins opposés entre Cr et l'élément substituant M = Ir, Os, Pt. Suivant la nature de M et sa concentration, CrO 2 se transforme de ferromagnétique semi-métallique en un ferrimagnétique semi-métallique ou métallique.

© Les Editions de Physique 1994

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