In order to explain the experimental sheet carrier density n2D at the interface of BaSnO3/LaInO3, we consider a model that is based on the presence of interface polarization in LaInO3 which extends over 2 pseudocubic unit cells from the interface and eventually disappears in the next 2 unit cells. Considering such interface polarization in calculations based on 1D Poisson-Schrödinger equations, we consistently explain the dependence of the sheet carrier density of BaSnO3/LaInO3 heterinterfaces on the thickness of the LaInO3 layer and the La doping of the BaSnO3 layer. Our model is supported by a quantitative analysis of atomic position obtained from high resolution transmission electron microscopy which evidences suppression of the octahedral tilt and a vertical lattice expansion in LaInO3 over 2–3 pseudocubic unit cells at the coherently strained interface.

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Large bulk LaInO3 single crystals are grown from the melt contained within iridium crucibles by the vertical gradient freeze (VGF) method. The obtained crystals are undoped or intentionally doped with Ba or Ce, and enabled wafer fabrication of size 10 × 10 mm2. High melting point of LaInO3 (≈1880 °C) and thermal instability at high temperatures require specific conditions for bulk crystal growth. The crystals do not undergo any phase transition up to 1300 °C, above which a noticeable thermal decomposition takes place. The good structural quality of the crystals makes them suitable for epitaxy. The onset of strong optical absorption shows orientation‐dependent behavior due to the orthorhombic symmetry of the LaInO3 crystals. Assuming direct transitions, optical bandgaps of 4.35 and 4.39 eV are obtained for polarizations along the [010] and the [100], [001] crystallographic directions, respectively. There is an additional weak absorption in the range between 2.8 and 4 eV due to oxygen vacancies. Density‐functional‐theory calculations support the interpretation of the optical absorption data. Cathodoluminescence spectra show a broad, structured emission band peaking at ≈2.2 eV. All bulk crystals are electrically insulating. The relative static dielectric constant is determined at a value of 24.6 along the [001] direction.

Among the transparent conducting oxides, the perovskite barium stannate is most promising for various electronic applications due to its outstanding carrier mobility achieved at room temperature. However, most of its important characteristics, such as band gaps, effective masses, and absorption edge, remain controversial. Here, we provide a fully consistent picture by combining state-of-the-art ab initio methodology with forefront electron energy-loss spectroscopy and optical absorption measurements. Valence electron energy-loss spectra, featuring signals originating from band gap transitions, are acquired on defect-free sample regions of a BaSnO3 single crystal. These high-energy-resolution measurements are able to capture also very weak excitations below the optical gap, attributed to indirect transitions. By temperature-dependent optical absorption measurements, we assess band-gap renormalization effects induced by electron-phonon coupling. Overall, we find for the effective electronic mass, the direct and the indirect gap, the optical gap, as well as the absorption onsets and spectra, excellent agreement between both experimental techniques and the theoretical many-body results, supporting also the picture of a phonon-mediated mechanism where indirect transitions are activated by phonon-induced symmetry lowering. This work demonstrates a fruitful connection between different high-level theoretical and experimental methods for exploring the characteristics of advanced materials.

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