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(Color online) Atomic structure of junction with (a) and (b) terminations. Red arrows indicate the direction of displacement of O atoms relative to Ti atoms. In both cases, the total electric polarization points up. In the right side, the top view of the interface layers is also shown.
(Color online) (a) Difference of total energy between FE and PE atomic configurations for MS/TO and C/TO interface structures vs number of BTO layers . The relative Ti–O displacements in BTO vs the coordinate in the unit cell are shown for different in (b) MS/TO with PE state, (c) MS/TO with FE state, and (d) C/TO with FE state.
(Color online) DOS for (a) MS/TO interface with FE state (top and bottom panels show Mn and Ti states, respectively) and (b) C/TO interface (top, middle, and bottom panel show , , and Ti states). The shaded area shows the atom at the middle “bulk” layer in between the interfaces. Thick (thin) solid lines show the DOS for the atom closest to the top (bottom) interface. [(c) and (d)] Minority spin charge density (in arbitrary units) plotted in the plane which includes Co–Ti bond at the C/TO top and bottom interface, respectively (density calculated in the energy range between and below it).
Magnetic moments of atoms at top and bottom interfaces for (a) MS/TO and (b) C/TO terminations. From now on, it is defined that atom is at the same coordinate as Ba (Ti) atom.
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