Sixteen-State Energy Mapping for First-Principles Four-Spin Ring Exchange: Validation on $La_2CuO_4$ and $SrFeO_2$
Abstract
Four-spin ring (cyclic) exchange is an essential ingredient of the Heisenberg spin Hamiltonian of cuprates and other square-lattice magnets, yet it has lacked the kind of direct, local first-principles extraction that the four-state method provides for bilinear exchange, . We supply it by generalizing that method to a sixteen-state () scheme. Symmetry reduces the sixteen configurations to six or eight inequivalent energies, so the cost is modest. The derivation also shows that the conventional four-state magnetic coupling, , is itself ring-renormalized, by with the sign set by the reference state. T-LaCuO confirms this quantitatively: three independent routes agree on to , giving , and a four-state quoted without naming its reference is wrong by in this material. The direct sixteen-state extraction itself proves reference-dependent, the N\'eel and ferromagnetic baths bracketing the mapping value: a fourth-order fingerprint of interactions beyond the pair-plus-ring model, which additional reference baths resolve into a bare and a converging tower of six- and eight-spin loop couplings. SrFeO (), with the same plaquette yet , provides the negative control: a plaquette is necessary for ring exchange, far from sufficient. The complete workflow, including the band-gap and local-moment diagnostics that certify any such extraction, is implemented in the openly available Mag4 package, so that costs no more effort to obtain than .
Keywords
Cite
@article{arxiv.2607.18986,
title = {Sixteen-State Energy Mapping for First-Principles Four-Spin Ring Exchange: Validation on $La_2CuO_4$ and $SrFeO_2$},
author = {Xavier Rocquefelte and Peter Blaha},
journal= {arXiv preprint arXiv:2607.18986},
year = {2026}
}
Comments
37 pages, 4 figures, 6 Tables