Electronic and Magnetic Properties of the Interface LaAlO₃/TiO₂ Anatase from Density Functional Theory

Figure 1

Slab structures for three low energy configurations. (a) interface LaO/TiO₂; (b) interface AlO₂/TiO, with Ti atom in the hollow position; (c) interface AlO₂/TiO, with Ti atom in the bridge position. Oxygen atoms are coplanar with La and Al ions and 0.4 Å off-plane in the Ti layers. O1 and O2 are below and above the Ti plane, respectively. Oxygen O2 is closer to LAO, and it is removed in cases (b) and (c).

(a) LaO/TiO₂

(b) AlO₂ hollow

(c) AlO₂ bridge