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

Motivated by an early experimental study of VOSeO 3 , which suggested that it is a quasi-two-dimensional 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-½ chain with moderate interchain interactions, an analog of (VO) 2 P 2 O 7 . The potential interest of this system for studies in high magnetic field given the presumably small value of the spin gap is emphasized.