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TT: Tiefe Temperaturen
TT 11: Fachsymposium: Eindimensionale Übergangsmetalle
TT 11.12: Invited Talk
Tuesday, March 27, 2001, 19:00–19:30, A
Modeling the electronic behaviour of low-dimensional vanadates — •Roser Valenti1, Tanusri Saha-Dasgupta2, Vicente Alvarez1, Krunoslav Polgazcic1, and Claudius Gros1 — 1Fachrichtung Theoretische Physik. Universitaet des Saarlandes. 66041 Saarbruecken. — 2Bose National Centre for Basic Sciences, Kolkata 700091, India
We determine the electronic structure of LiV2O5, which has two inequivalent , V(1) and V(2), vanadium ions, via density functional calculations. Estimates of the basic hopping matrix elements, obtained by a combination of the downfolding method and a tight-binding model, indicate a spin-1/2 zig-zag chain of V(1)-ions as the underlying microscopic model responsible for the experimentally observed magnetic behaviour. Comparison with the most studied NaV2O5 is presented.