Realization of a large J_2 quasi-2D spin-half Heisenberg system: Li2VOSiO4

Abstract

Exchange couplings are calculated for Li2VOSiO4 using LDA. While the sum of in-plane couplings J_1 + J_2 = 9.5 \pm 1.5 K and the inter-plane coupling J_{perp} \sim 0.2 - 0.3 K agree with recent experimental data, the ratio J_2/J_1 \sim 12 exceeds the reported value by an order of magnitude. Using geometrical considerations, high temperature expansions and perturbative mean field theory, we show that the LDA derived exchange constants lead to a remarkably accurate description of the properties of these materials including specific heat, susceptibility, Neel temperature and NMR spectra.