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Control of orbital reconstruction in (LaAlO$_3$)$_M$/(SrTiO$_3$)$_N$(001) quantum wells by strain and confinement

The diverse functionality emerging at oxide interfaces calls for a fundamental understanding of the mechanisms and control parameters of electronic reconstructions. Here, we explore the evolution of electronic phases in (LaAlO3)M/(SrTiO3)N(001) superlattices as a function of strain and confinement of the SrTiO3 quantum well. Density functional theory calculations including a Hubbard U term reveal a charge ordered Ti3+ and Ti4+ state for N=2 with an unanticipated orbital reconstruction, displaying alternating dxz and dyz character at the Ti3+ sites, unlike the previously reported dxy state, obtained only for reduced c-parameter at aSTO. At aLAO c-compression leads to a Dimer-Mott insulator with alternating dxz, dyz sites and an almost zero band gap. Beyond a critical thickness of N=3 (aSTO) and N=4 (aLAO) an insulator-to-metal transition takes place, where the extra e/2 electron at the interface is redistributed throughout the STO slab with a dxy interface orbital occupation and a mixed dxz + dyz occupation in the inner layers. Chemical variation of the SrTiO3 counterpart (LaAlO3 vs. NdGaO3) proves that the significant octahedral tilts and distortions in the STO quantum well are induced primarily by the electrostatic doping at the polar interface and not by variation of the STO counterpart.