Abstract
Abstract We have investigated the structure and stability of SrCuO2 using both lattice statics and dynamics techniques as well as molecular dynamics. Short range interatomic pair potentials were obtained using Gordon-Kim1 techniques. Lattice dynamics indicates that the infinite layer, high Tc parent structure of Azuma et. al. 2 should not be stable for this material, with the largest instabilities appearing in the plane perpendicular to the Cu-Cu bonds (i.e. in the ab plane). The ground state structure and temperature variation of physical parameters obtained from molecular dynamics simulations will be discussed, as will the effects of varying ionicity.
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