Electronic structure of the zigzag spin-chain compound In2 V O5

Band-structure calculations within the local spin-density approximation are presented in order to investigate the electronic and magnetic properties of the zigzag spin-chain compound In2 V O5. The essential structural feature of the system is a double chain of V O6 octahedra, which leads to competing intrachain and interchain magnetic couplings. Frustration of the spin chains is expected for the proposed antiferromagnetic ordering at low temperatures. However, the band-structure calculations indicate that the experimental room-temperature crystal structure are incompatible with antiferromagnetism. Both the intrachain and interchain couplings are found to be ferromagnetic.