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Atomic and electronic structure of La2CoMnO6 on SrTiO3 and LaAlO3 substrates from first principles
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10.1063/1.4807410
/content/aip/journal/jap/113/20/10.1063/1.4807410
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/20/10.1063/1.4807410

Figures

Image of FIG. 1.
FIG. 1.

Energy band structures of bulk (b) STO, (c) LAO, and LCMO with (f) spin-down and (g) spin-up channel along the major symmetric directions. The total and partial DOS for bulk (a) STO, (d) LAO and LCMO with (e) spin-down channel and (h) spin-up channel. The dashed and horizontal lines denote , which is set to zero.

Image of FIG. 2.
FIG. 2.

Schematic plots of the SrTiO and LaCoMnO: (a) bulk STO, (b) SrO termination, (c) TiO termination, (d) bulk LCMO, (e) LaO termination, and (f) CoMnO termination. Upper and lower parts correspond to top and side view, respectively. Only the top three atomic layers are given for each symmetric slab.

Image of FIG. 3.
FIG. 3.

Schematic plots of the four stacking sequences for (a) SrO- and (b) TiO-terminated LaCoMnO/SrTiO interfaces, and (c) LaO- and (d) AlO-terminated LaCoMnO/LaAlO interfaces. Only the CoMnO layer of LCMO proximal to the interface is presented for clarity. The solid rectangles denote the surface unit cells of SrTiO and LaAlO projected along the [001] direction.

Image of FIG. 4.
FIG. 4.

(a) Relaxed interface between the TiO-terminated STO and LaO-terminated LCMO. The interfacial La atoms occupy the FFH sites of STO. (b) Relaxed interface between the LaO-terminated LAO and CoMnO-terminated LCMO. The interfacial Co atoms occupy the OTO sites of LAO. The direction of view is along [100] and the location of interface is indicated with a dashed and horizontal line. Top and bottom portions are omitted.

Image of FIG. 5.
FIG. 5.

Planar-averaged density difference along [001] direction for (a) relaxed LaO/TiO interface with STO as substrate and (b) relaxed CoMnO/LaO interface with LAO as substrate. The location of respective atom is shown as well for easy reference and the interface position is set to zero.

Image of FIG. 6.
FIG. 6.

Partial DOS of atomic layers of the LaO/TiO interface after relaxation. The PDOS of the LCMO layers and STO layers is shown in (a) and (b), respectively. The first layer is the atomic layer proximal to the interface. The is set to zero and denoted by a vertical dashed line.

Image of FIG. 7.
FIG. 7.

Partial DOS of atomic layers of CoMnO/LaO interface after relaxation. The PDOSs of the LCMO and LAO layers are shown in (a) and (b), respectively. The first layer is the atomic layer proximal to the interface. The is set to zero and denoted by a vertical dashed line.

Image of FIG. 8.
FIG. 8.

Layer-resolved projected (a) Co-3 and Mn-3 in LCMO, and (b) Ti-3 in STO. The PDOS of the orbital is highlighted by shading in the LCMO part. The Ti-3 orbitals are enlarged near . (c) Isosurface integrated in an energy window ( -0.1 eV, ) for the LaO/TiO interface viewed from projection. Charge contours of the occupied states near for the (d), (e), and (f) layers (indicated in (c)) are plotted on the right.

Image of FIG. 9.
FIG. 9.

(a) Layer-resolved projected Co-3 and Mn-3 in LCMO. The PDOS for orbitals is highlighted by shading. (b) Isosurface integrated in an energy window ( -0.1 eV, ) for the CoMnO/LaO interface viewed from projection.

Image of FIG. 10.
FIG. 10.

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

Image of FIG. 11.
FIG. 11.

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

Tables

Generic image for table
Table I.

Unrelaxed and relaxed values of adhesion energy, (in J/m), for both the TiO- and SrO-terminated interfaces.

Generic image for table
Table II.

Unrelaxed and relaxed values of adhesion energy, (in J/m), for both the LaO- and AlO-terminated interfaces.

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/content/aip/journal/jap/113/20/10.1063/1.4807410
2013-05-23
2014-04-25
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Atomic and electronic structure of La2CoMnO6 on SrTiO3 and LaAlO3 substrates from first principles
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/20/10.1063/1.4807410
10.1063/1.4807410
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