Figure 9
Results of DFT calculations. (a) Ground state geometry and magnetic structure of BTO/LSMO heterostructure with 3 BTO layers and 3 LSMO layers. MnO6 octahedra are purple while TiO6 octahedra are light blue. MnO6 octahedra are shown with blue (red) arrows indicating up (down) moments on Mn atoms. Ba, La and Sr atoms are shown respectively as gold, dark green and light green balls. (b) Total energy of the ferromagnetic and antiferromagnetic phases of BTO/LSMO as a function of the in plane lattice constant (upper panel). We also report the difference between the two magnetic phases (lower panel). The lattice constant of LSMO and the experimental value of the lattice constant of the system (LSMO interface) are reported in both panels as vertical lines. The vertical solid blue line represents the critical lattice constant value where the magnetic ground state changes.The dashed black vertical lines correspond to the experimental bulk lattice constant of LSMO and to the experimental lattice constant (LSMO INTERFACE) imposed by BTO.
