Regensburg 2004 – wissenschaftliches Programm
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MA: Magnetismus
MA 13: Poster:Schichten(1-23),Spinabh.Trsp(24-41),Exch.Bias(42-56),Spindyn.(57-67),Mikromag.(68-76),Partikel(77-90),Spinelektr.(91-97),Elektr.Theo.(98-99),Mikromag+PhasÜ+Aniso.(100-105),Magn.Mat.(106-118),Messmethod.(119-121),Obflm.+Abbverf.(122-123)
MA 13.111: Poster
Dienstag, 9. März 2004, 15:00–19:00, Bereich A
First principles electronic structure of spinel LiCr2O4: A possible half-metal? — •Markus Lauer1, Roser Valenti2, H.C. Kandpal3, and Ram Seshadri4 — 1Fachrichtung Theoretische Physik, Universitaet des Saarlandes, Postfach 15 11 50, D-66041 Saarbruecken — 2Institut fuer Theoretische Physik, Universitaet Frankfurt, Robert-Mayer-Strasse 8, D-60043 Frankfurt — 3Institut fuer Anorganische Chemie, Universitaet Mainz, Duesberg Weg 10-14, D-55099 Mainz — 4Materials Department, University of California, Santa Barbara, CA 93106 USA
We have employed first-principles electronic structure calculations to examine the hypothetical oxide spinel LiCr2O4 with the d2.5 electronic configuration. The cell and internal (oxygen position) structural parameters have been obtained for this compound through structural relaxation in the first-principles framework. Within the one-electron band picture, we find that LiCr2O4 is magnetic, and a candidate half-metal. The electronic structure is substantially different from the closely related rutile half-metal CrO2. Comparisons with superconducting LiTi2O4, heavy fermion LiV2O4 and charge-ordering LiMn2O4 suggest the effectiveness of a nearly-rigid band picture involving simple shifts of the position of EF in these very different materials. Comparisons are also made with the electronic structure of ZnV2O4, a correlated insulator that undergoes a structural and antiferromagnetic phase transition.