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Doping and defects in YBa2Cu3O7: Results from hybrid density functional theory
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10.1063/1.4729892
/content/aip/journal/apl/100/25/10.1063/1.4729892
http://aip.metastore.ingenta.com/content/aip/journal/apl/100/25/10.1063/1.4729892

Figures

Image of FIG. 1.
FIG. 1.

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.

Image of FIG. 2.
FIG. 2.

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.

Image of FIG. 3.
FIG. 3.

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.

Image of FIG. 4.
FIG. 4.

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.

Tables

Generic image for table
Table I.

Bond lengths obtained by structure optimization, as compared to ideal YBCO.

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/content/aip/journal/apl/100/25/10.1063/1.4729892
2012-06-21
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Doping and defects in YBa2Cu3O7: Results from hybrid density functional theory
http://aip.metastore.ingenta.com/content/aip/journal/apl/100/25/10.1063/1.4729892
10.1063/1.4729892
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