Spin-phonon interaction in doped high-T$_C$ superconductors from density functional calculations

Abstract

Effects of coupling between phonon distortions and stripe-like spin waves in the CuO plane of HgBa$_2$CuO$_4$ are studied by band calculations. Local exchange enhancements depend sensitively on the local structure around Cu sites. Interactions where spin waves have twice as long wave length as phonon waves can lead to a 'dip' in the density of states (DOS) below the Fermi energy, $E_F$. This type of interaction is compatible with several seemingly contradictory observations among high-$T_C$ cuprates, like the isotope effect, anti-ferromagnetic fluctuations, stripes and pseudogaps. It can also account for a large $T_C$.