Formation of orbital-selective electron states in LaTiO${}_3$/SrTiO${}_3$ superlattices

Abstract

The interface electronic structure of correlated LaTiO${}_3$/SrTiO${}_3$ superlattices is investigated by means of the charge self-consistent combination of the local density approximation (LDA) to density functional theory (DFT) with dynamical mean-field theory (DMFT). Utilizing a pseudopotential technique together with a continuous-time quantum Monte-Carlo approach, the resulting complex multiorbital electronic states are addressed in a coherent fashion beyond static mean-field. General structural relaxations are taken into account on the LDA level and cooperate with the driving forces from strong electronic correlations. This alliance leads to an Ti($3d_{xy}$) dominated low-energy quasiparticle peak and a lower Hubbard band in line with photoemission studies. Furthermore correlation effects close to the band-insulating bulk SrTiO${}_3$ limit as well as the Mott-insulating bulk LaTiO${}_3$ limit are studied via realistic single-layer embeddings.

minor refinements, added reference

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Cited by in corpus (8)

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• Towards Mott design by $\delta$-doping of strongly correlated titanates
• Subband structure of two-dimensional electron gases in SrTiO3
• Finite-temperature phase diagram of (111) nickelate bilayers
• Electrical permittivity driven metal-insulator transition in heterostructures of nonpolar Mott- and band insulators
• Oxide Heterostructures from a Realistic Many-Body Perspective