Spin-chain magnetism and uniform Dzyaloshinsky-Moriya anisotropy in BaV₃O₈

We report on the microscopic magnetic model of a spin-1/2 magnet BaV$_3$O$_8$. In contrast to earlier phenomenological analysis, our density-functional band-structure calculations combined with quantum Monte-Carlo simulations establish a relatively simple and non-frustrated model of weakly coupled spin chains with the intrachain coupling of $J\sim$ 38 K and the Neel temperature of $T_N\sim$ 6 K, both in excellent agreement with the experiment. The intrachain coupling between the spin-1/2 V$^{+4}$ ions takes place via two contiguous V$^{+5}$O$_4$ tetrahedra forming an extended superexchange pathway with the V$^{+4}$--V$^{+4}$ distance of 7.44 A. Surprisingly, this pathway is preferred over shorter V$^{+4}$--V$^{+4}$ connections, owing to peculiarities in the interacting orbitals of the magnetic V$^{+4}$ ions and V$^{+5}$ ions that are non-magnetic, but feature low-lying $3d$ states contributing to the superexchange process. We also note that the crystal structure of BaV$_3$O$_8$ supports the long-sought uniform arrangement of Dzyaloshinsky-Moriya (DM) couplings on a spin-1/2 chain. While our calculations yield only a weak DM anisotropy in BaV$_3$O$_8$, the crystal structure of this compound provides a suitable framework for the search of spin chains with the uniform DM anisotropy in other compounds of the vanadate family.