Crystal structure of orthorhombic . Multiplicity and Wyckoff symbol are shown on each atom.
Crystal structure of hexagonal . Multiplicity and Wyckoff symbol are shown on each atom.
Energy band structures of the (upper) and (lower).
Total DOS and LDOS of Ta and O atoms (upper panel) for . LDOSs for each kind of Ta (middle panel) and O (lower panel)
Total DOS and LDOS of Ta and O atoms (upper panel) for . LDOSs for each kind of Ta (middle panel) and O (lower panel).
Charge density plots in the Ta–O plane of for valence band (upper) and conduction band (lower).
The (001) surface structure of (lower) and redefined (upper).
Interface energy of as a function of the oxygen chemical potential.
Heterostructure of . Layer numbers for slab are also shown. O—small red ball; Ta—large light gray ball.
Layer-dependent LDOS of slab. Refer to Fig. 9 for their layer numbers.
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).
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).
Mulliken charge of the heterojunction distributed along the Z direction.
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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