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Schematic of the relaxed interface structure for Ba-O-P (a), Ba-Ba-P (b), Ba-Ba-N (c), Ti-H-P (d), and Ti-H-N (e), where P and N indicate the positive and negative poled states, respectively. The computed electron rearrangement that perpendicular to the interface due to the interface formation is also shown. Blue represents gain electrons and red indicate loss electrons.
The displacement of the cation-oxygen for Ti-H (left) and Ba-Ba (right) configurations with 3-unit-cell-thick film. The dash line represent the middle position of BaTiO3 film.
Computed energy versus δz = zcation-zO for a 6-unit-cell thick film for the Ba-Ba (left) and Ti-H (right) configurations. The energy is calculated by fit the interfacial δzint.
Relaxed results started from positive and negative polarizations. P (positive) indicates the relaxed structure has a net positive polarization in the BaTiO3 film, while N (negative) means the relaxed structure has a net negative polarization. D (dual polarization) represents the relaxed structure has either a net positive polarization or negative polarization depending on the started state. δint indicates the cation-oxygen displacement at interface. The free energies are also shown by set the ground state energy to zero, for Ba buffer layer and Ti buffer layer conditions, respectively. The follow results are attained with 3-unit-cell-thick BaTiO3 film and δzbulk = 0.23 Å.
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