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Regensburg 2004 – scientific programme

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TT: Tiefe Temperaturen

TT 14: FV-internes Symposium ”Orbital Physics”

TT 14.12: Talk

Tuesday, March 9, 2004, 18:10–18:25, H18

Extended moment formation and magnetic ordering in the trigonal chain compound Ca3Co2O6 — •Volker Eyert1, Christian Laschinger1, Thilo Kopp1, and Raymond Frésard21Institut für Physik, Universität Augsburg, Germany — 2Laboratoire Crismat, UMR CNRS-ENSICAEN (ISMRA) 6508, Caen, France

The results of electronic structure calculations for the one-dimensional magnetic chain compound Ca3Co2O6 are presented. The calculations are based on density functional theory and the local density approximation and used the augmented spherical wave (ASW) method. Our results allow for deeper understanding of recent experimental findings. In particular, alternation of Co 3d low- and high-spin states along the characteristic chains is related to differences in the oxygen coordination at the inequivalent cobalt sites. Strong hybridization of the d states with the O 2p states lays ground for polarization of the latter and the formation of extended localized magnetic moments centered at the high-spin sites. In contrast, strong metal-metal overlap along the chains gives rise to intrachain ferromagnetic exchange coupling of the extended moments via the d3z2r2 orbitals of the low-spin cobalt atoms.

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