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Atomic and electronic structure of the interface from first principles
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10.1063/1.3257264
/content/aip/journal/jap/106/9/10.1063/1.3257264
http://aip.metastore.ingenta.com/content/aip/journal/jap/106/9/10.1063/1.3257264

Figures

Image of FIG. 1.
FIG. 1.

Energy band structure of bulk (a) STO and (b) YBCO along the major symmetric direction. The dashed and horizontal lines represent .

Image of FIG. 2.
FIG. 2.

Total and partial DOS (PDOS) for bulk (a) STO and (b) YBCO. The is set to zero.

Image of FIG. 3.
FIG. 3.

Plots of STO: (a) bulk, (b) termination, and (c) SrO termination. Upper part shows top view and lower part side view. Only top three out of nine symmetric layers are presented for each termination.

Image of FIG. 4.
FIG. 4.

Top (upper) and side (bottom) view of YBCO: (a) bulk, (b) Cu1O(BaO), (c) BaO(Cu2O), (d) Cu2O(y), (e) Y(Cu2O), (f) Cu2O(BaO), and (g) BaO(Cu1O) terminations. Letters in the bracket denote subsurface layer. Only top five layers are presented for each symmetric slab.

Image of FIG. 5.
FIG. 5.

Plots of four stacking sequences for (a) and (b) SrO-terminated interfaces. Only CuO layer of YBCO proximal to interface is presented for clarity. The dotted rectangles outline STO surface unit cells projected along the [001] direction.

Image of FIG. 6.
FIG. 6.

Left: unrelaxed interface between -terminated STO and BaO(Cu2O)-terminated YBCO. Interfacial Ba atoms occupy the FFH sites of STO. Right: corresponding relaxed geometry. The direction of view is along [100], and the location of interface is indicated with a dashed line. The top and bottom portions of the structure have been omitted.

Image of FIG. 7.
FIG. 7.

Planar-averaged density difference along [001] direction for (a) unrelaxed -BaO(Cu2O), (b) relaxed -BaO(Cu2O), (c) unrelaxed SrO-Cu2O(BaO), and (d) relaxed SrO-Cu2O(BaO) interfaces. The location of respective atom is shown as well for easy reference and the interface location is set to zero.

Image of FIG. 8.
FIG. 8.

DOS projected on atomic layers of the -BaO(Cu2O) interface before (lower two panels) and after (upper eight panels) relaxation. The left panel shows the PDOS of STO layers, while the right panel YBCO layers. The first layer is the atomic layer proximal to the interface. The is set to zero and represented by a vertical line.

Image of FIG. 9.
FIG. 9.

Contour plots of charge densities (left two) and their differences (right two) for the interface taken along the (100) plane. The difference in charge density presents redistribution of charge in the interface relative to its isolated system. The interface is indicated by a horizontal line and the atoms intersecting contour plane are labeled. The upper scale denotes the magnitude of charge in the left two panels, while the lower scale right two panels.

Image of FIG. 10.
FIG. 10.

Left: unrelaxed atomic geometry of SrO–Cu2O(BaO) interface. The interfacial Cu atoms occupy the OTO sites of STO. Right: corresponding relaxed geometry.

Image of FIG. 11.
FIG. 11.

The DOS projected on atomic layers of SrO–Cu2(Ba) interface before (lower two panels) and after (upper eight panels) relaxation. The left panel shows the PDOS of STO layers, while the right panel YBCO layers. The first layer is the atomic layer proximal to interface. The is set to zero and represented by a vertical line.

Image of FIG. 12.
FIG. 12.

Contour plots of charge densities (left two) and their differences (right two) for the SrO–Cu2O(BaO) interface taken along (100) plane.

Tables

Generic image for table
Table I.

Unrelaxed and relaxed values of adhesion energy, (in ), for both and SrO-terminated interfaces. Refer to Figs. 3 and 4 for illustration of terminations.

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/content/aip/journal/jap/106/9/10.1063/1.3257264
2009-11-13
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Atomic and electronic structure of the YBa2Cu3O7/SrTiO3 interface from first principles
http://aip.metastore.ingenta.com/content/aip/journal/jap/106/9/10.1063/1.3257264
10.1063/1.3257264
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