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First-principles simulations on bulk and heterojunction: Electronic structures and transport properties
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10.1063/1.3260244
/content/aip/journal/jap/106/10/10.1063/1.3260244
http://aip.metastore.ingenta.com/content/aip/journal/jap/106/10/10.1063/1.3260244

Figures

Image of FIG. 1.
FIG. 1.

Crystal structure of orthorhombic . Multiplicity and Wyckoff symbol are shown on each atom.

Image of FIG. 2.
FIG. 2.

Crystal structure of hexagonal . Multiplicity and Wyckoff symbol are shown on each atom.

Image of FIG. 3.
FIG. 3.

Energy band structures of the (upper) and (lower).

Image of FIG. 4.
FIG. 4.

Total DOS and LDOS of Ta and O atoms (upper panel) for . LDOSs for each kind of Ta (middle panel) and O (lower panel)

Image of FIG. 5.
FIG. 5.

Total DOS and LDOS of Ta and O atoms (upper panel) for . LDOSs for each kind of Ta (middle panel) and O (lower panel).

Image of FIG. 6.
FIG. 6.

Charge density plots in the Ta–O plane of for valence band (upper) and conduction band (lower).

Image of FIG. 7.
FIG. 7.

The (001) surface structure of (lower) and redefined (upper).

Image of FIG. 8.
FIG. 8.

Interface energy of as a function of the oxygen chemical potential.

Image of FIG. 9.
FIG. 9.

Heterostructure of . Layer numbers for slab are also shown. O—small red ball; Ta—large light gray ball.

Image of FIG. 10.
FIG. 10.

Layer-dependent LDOS of slab. Refer to Fig. 9 for their layer numbers.

Image of FIG. 11.
FIG. 11.

Planar and macroscopic averages of the charge density (upper) and electrostatic potential (lower) calculated from the relaxed heterostructure. is the energy difference between the valence band edge of and the reference level of potential (macroscopic average of electrostatic potential).

Image of FIG. 12.
FIG. 12.

Transmission spectra as a function of an applied voltage. Spatially resolved density of states at −1.0 eV in the valence band (top), 0.0 eV at Fermi level (top, right), and 0.8 eV in conduction band (bottom, right).

Image of FIG. 13.
FIG. 13.

Mulliken charge of the heterojunction distributed along the Z direction.

Tables

Generic image for table
Table I.

Optimized lattice constants (in Å) and O position of 4q in and 6l in . Other Ta and O atoms are fixed at high symmetry positions.

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/content/aip/journal/jap/106/10/10.1063/1.3260244
2009-11-20
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First-principles simulations on bulk Ta2O5 and Cu/Ta2O5/Pt heterojunction: Electronic structures and transport properties
http://aip.metastore.ingenta.com/content/aip/journal/jap/106/10/10.1063/1.3260244
10.1063/1.3260244
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