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

TL;DR

This paper investigates how small changes in electronic localization within band calculations affect the magnetic and superconducting properties of HgBa$_2$CuO$_4$, highlighting the importance of spin-phonon interactions.

Contribution

It demonstrates that modified LDA calculations with increased localization can predict antiferromagnetic states and enhanced spin-phonon coupling relevant for high-Tc superconductivity.

Findings

Normal LDA results do not show AFM states.

Modified LDA predicts nearly AFM states in doped systems.

Enhanced spin-phonon coupling conditions are identified.

Abstract

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.