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Dresden 2006 – scientific programme

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TT: Tiefe Temperaturen

TT 19: Correlated Electrons: Low-dimensional Materials

TT 19.5: Talk

Tuesday, March 28, 2006, 15:00–15:15, HSZ 301

A possible dimerized ground state in the spin-1/2 cuprate Na3Cu2SbO6 — •Miriam Schmitt1 and Helge Rosner21TU Dresden — 2MPI CPfS Dresden

Simulated by the resent discovery of helical ground states in spin-1/2 chain cuprates, we present an electronic structure study of the newly synthesized compound Na3Cu2SbO6. This compound contains Cu2O6 sub-units build from edge shared CuO2 plaquettes. The Cu2O6 sub-units are arranged in chains along the y-direction, interrupted by SbO6 octahedra. The Cu-O-Cu bond angle in the Cu2O6 units is about 95, therefore a competition of ferromagnetic and antiferromagnetic interactions can be expected. We investigate the electronic and magnetic structure of Na3Cu2SbO6 starting from LDA band structure calculations that are mapped to an effective one-band tight-binding model and subsequently to an extended Heisenberg model. A variety of possible ground states is compared with respect to their total energy including the strong correlation using the LDA+U scheme. Furthermore, we discuss frustration of the magnetic exchange interaction along the chains due to next-nearest neighbor coupling and the influence of inter-chain interaction.
supported by the DFG ( Emmy-Noether-program)

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