Determine the preferred real-space antiferromagnetic spin arrangement

Determine which real-space antiferromagnetic spin arrangement is energetically preferred for the orbitally polarized insulating phase of compressed SrVO3, including whether ordering at wave vector $(\pi,\pi,0)$ or $(\pi,\pi,\pi)$ is realized.

Background

For the compressed structure, the crystal-field splitting nearly half-fills the dxyd_{xy} orbital and produces an effective one-band Hubbard regime in which superexchange favors antiferromagnetic order. The calculated magnetic Bethe–Salpeter eigenvalues exceed the ordering threshold at both (π,π,0)(\pi,\pi,0) and (π,π,π)(\pi,\pi,\pi), but the authors cannot determine which corresponding real-space spin pattern is preferred because the insulating solution cannot be continued to higher temperatures before it disappears. Consequently, the magnetic ordering geometry remains unresolved.

References

Please note that we cannot discern which real-space spin arrangement is preferable as we cannot approach the phase transition from higher temperatures. In fact, beyond $T=390$K, the insulating solution breaks down and only the metallic solution (without any sign of ordering) remains, see Fig.~\ref{fig:srvo3_temp}.

— Tuning crystal-fields by He-irradiation and orbital Widom line in SrVO$_3$ films  (2608.14362 - Pickem et al., 14 Aug 2026) in Section 4, subsection “Ordering instabilities,” footnote following the discussion of antiferromagnetic order