Orbital-adapted electronic structure and anisotropic transport in γ-Al2O3/SrTiO3 heterostructure

The content of each data file and its description information. One-to-one correspondence between numbers and data files.Figure1: Schematic geometrical structures of GAO/STO HS (a) before and (b) after atomic optimization. (c) The locations (top view) of intrinsic Al cation vacancies at octahedral sites in different GAO layers are labeled by different colors, and the same color mark is used in panel (a). (d) Optimized HS in its pseudohexagonal primitive cell due to interfacial reconstruction in the xy plane.Figure2: (a) A sketch of the GAO/STO heterostructure. (b) Macroscopic average and planar average of the electrostatic potential. (c) Schematic band diagram of the GAO/STO heterostructure.Figure3: Layer-projected density of states of the GAO/STO heterostructure after interfacial reconstruction.Figure4: (a) Schematic diagram of Ti-O and Al-O polyhedral structures in the optimized GAO/STO HS. (b) In-plane and out-of-plane Ti-O bond length in the different STO layers. (c) generalized gradient approximation (GGA) band structures of the GAO/STO heterostructure. The Fermi level εF is set at zero. The Ti-t2g orbital contributions in four different STO layers are disclosed by fat bands along K-Gamma in cyan (STO-4), green (STO-3), blue (STO-2), and red (STO-1), respectively. The inset is the first Brillouin zone of the HS in the pseudohexagonal phase. (d) Layer-projected density of states of Ti-t2g orbitals and surfacial O-2p orbitals. The reference Fermi level εFLAO of the LAO/STO case is shown by the horizontal red dashed line in panel (c) and the red solid line in panel (d).Figure5: Partial charge density isosurfaces for the valence bands from −0.25 eV to the Fermi level. (a) Side view of the whole HS. Top views of (b) the surfacial GAO-4 layer, (c) the interfacial STO-1 layer, and (d) the noninterfacial STO-2 layer.Figure6: Anisotropic electrical conductivity (a) and polar plot of the angular dependence of anisotropic electrical conductivity (b) at 2 K in the xy plane of the HS.