By ab initio many-body quantum chemistry calculations, we determine the strength of the symmetric anisotropy in the 5d5 j ≈ 1/2 layered material Ba2IrO4. While the calculated anisotropic couplings come out in the range of a few meV, orders of magnitude stronger than in analogous 3d transition-metal compounds, the Heisenberg superexchange still defines the largest energy scale. The ab initio results reveal that individual layers of Ba2IrO4 provide a close realization of the quantum spin-1/2 Heisenberg-compass model on the square lattice. We show that the experimentally observed basal-plane antiferromagnetism can be accounted for by including additional interlayer interactions and the associated order-by-disorder quantum-mechanical effects, in analogy to undoped layered cuprates.
@article{arxiv.1402.3538,
title = {Mechanism of basal-plane antiferromagnetism in the spin-orbit driven iridate Ba2IrO4},
author = {Vamshi M. Katukuri and Viktor Yushankhai and Liudmila Siurakshina and Jeroen van den Brink and Liviu Hozoi and Ioannis Rousochatzakis},
journal= {arXiv preprint arXiv:1402.3538},
year = {2014}
}