Structural properties and quasiparticle energies of cubic SrO, MgO and SrTiO3
TLDR
The structural properties and the band structures of the charge transfer insulating oxides SrO, MgO and SrTiO3 are computed both within density functional theory in the local density approximation (LDA) and in Hedin's GW-scheme for self-energy corrections, by using a model dielectric function, which approximately includes local field and dynamical effects as mentioned in this paper.Abstract:
The structural properties and the band structures of the charge-transfer insulating oxides SrO, MgO and SrTiO3 are computed both within density functional theory in the local density approximation (LDA) and in Hedin's GW -scheme for self-energy corrections, by using a model dielectric function, which approximately includes local field and dynamical effects. The deep valence states are shifted by the GW -method to higher binding energies, in very good agreement with photoemission spectra. Since in all of these oxides the direct gaps at high-symmetry points of the Brillouin zone may be very sensitive to the actual value of the lattice parameter a already at the LDA level, self-energy corrections are computed both at the theoretical and the experimental a . For MgO and SrO, the values of the energies of transition between the valence and the conduction bands are improved by GW -corrections, while for SrTiO3 they are overestimated. The results are discussed in relation to the importance of local field effects and to the nature of the electronic states in these insulating oxides.read more
Citations
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Bulk electronic structure of SrTiO3: Experiment and theory
TL;DR: In this article, the authors used ab initio band structure calculations in the local density approximation to determine the optical properties and the electronic structure of the bulk SrTiO3 in a dedicated scanning transmission electron microscope, vacuum ultraviolet spectroscopy and spectroscopic ellipsometry.
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Bulk properties and electronic structure of SrTiO3, BaTiO3, PbTiO3 perovskites: an ab initio HF/DFT study
TL;DR: In this article, the results of detailed calculations for bulk properties and the electronic structure of the cubic phase of the perovskite crystals with detailed optimization of basis set (BS) are discussed.
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First-principles study of ground- and excited-state properties of MgO , ZnO , and CdO polymorphs
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Photophysical and photocatalytic properties of SrTiO3 doped with Cr cations on different sites.
TL;DR: X-ray photoelectron spectroscopy analysis results revealed that the Cr cations doped at the Sr2+ site were all trivalent state (Cr3+), while those doping at the Ti4+Site were mixed valent states (Cr2+ and Cr6+), and the different photocatalytic activities of H2 evolution are supposed to closely relate to the different valentStates in SrTiO3.
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First-principles calculation of the band offset at B a O / B a T i O 3 and S r O / S r T i O 3 interfaces
TL;DR: In this paper, density-functional pseudopotential calculations on the atomic structures, electronic properties, and band offsets of nanosized heterojunctions grown on top of a silicon substrate were performed.
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