Physics – Condensed Matter – Superconductivity
Scientific paper
2004-03-03
Physics
Condensed Matter
Superconductivity
4 pages, 2 figs., Accepted in J. Physics: Condensed Matter as a letter
Scientific paper
10.1088/0953-8984/16/13/L01
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.
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