Ab initio investigation of VOSeO3, a spin gap system with coupled spin dimers

Details Ab initio investigation of VOSeO3, a spin gap system with coupled spin dimers Ab initio investigation of VOSeO3, a spin gap system with coupled spin dimers

2002-09-23

arxiv.org/abs/cond-mat/0209515v1

Phys. Rev. B, 68, 024411 (2003)

Physics

Condensed Matter

4 pages, 5 figures

Scientific paper

10.1103/PhysRevB.68.024411

Motivated by an early experimental study of VOSeO3, which suggested that it is a quasi-2D system of weakly coupled spin dimers with a small spin gap, we have investigated the electronic structure of this material via density-functional calculations. These ab initio results indicate that the system is better thought of as an alternating spin-1/2 chain with moderate interchain interactions, an analog of (VO)2P2O7. The potential interest of this system for studies in high magnetic field given the presumably small value of the spin gap is emphasized.

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