Full text loading...
Top and side view of the YBCO supercell, with one O vacancy in the right CuO chain (arrow). Y/Ca, Ba, Cu, and O atoms are depicted as large grey, huge mint, medium brown, and small blue spheres, respectively.
Partial O 2p DOS of Ca doped (top) as well as O deficient (bottom) YBCO for O atoms in the CuO2 plane next to the impurity, as compared to undoped YBCO.
Partial Cu (top) and Cu (bottom) DOS of Ca doped YBCO for Cu atoms in the CuO2 plane next to the impurity, as compared to undoped YBCO.
Difference valence charge density in the CuO2 plane (parallel ab-plane). Top: Ca doped YBCO (Cu in the corners; Ca in the center, but above the plane). Bottom: O deficient YBCO (O atoms in the corners and center). Red and blue colors represent a gain and loss of holes with respect to ideal YBCO, respectively.
Bond lengths obtained by structure optimization, as compared to ideal YBCO.
Article metrics loading...