  The cuprate material BSCCO-2212 is believed to be doped by a combination of
cation switching and excess oxygen. The interstitial oxygen dopants are of
particular interest because scanning tunnelling microscopy (STM) experiments
have shown that they are positively correlated with the local value of the
superconducting gap, and calculations suggest that the fundamental attraction
between electrons is modulated locally. In this work, we use density functional
theory to try to ascertain which locations in the crystal are energetically
most favorable for the O dopant atoms, and how the surrounding cage of atoms
deforms. Our results provide support for the identification of STM resonances
at -1eV with dopant interstitial O atoms, and show how the local electronic
structure is modified nearby.
