Anti-ferromagnetism, spin-phonon interaction and the local-density approximation in high-T${}_C$ superconductors

Results from different sets of band calculations for undoped and doped HgBa${}_2$CuO${}_4$ show that small changes in localization can lead to very different ground states. The normal LDA results are compared with ‘modified’ LDA results, in which different linearization energies make the O-p band more localized. The ground states in the normal calculations are far from the anti-ferromagnetic ones, while nearly AFM states are found in the modified calculations. The proximity of an AFM state in the doped system leads to increased ${\lambda }_{sf}$, and the modified band structure has favorable conditions for spin-phonon coupling and superconductivity mediated by spin fluctuations.