Band Gap and Edge Engineering via Ferroic Distortion and Anisotropic Strain: The Case of SrTiO3_{3}

The effects of ferroic distortion and biaxial strain on the band gap and band edges of SrTiO$_{3}$ (STO) are calculated using density functional theory and many-body perturbation theory. Anisotropic strains are shown to reduce the gap by breaking degeneracies at the band edges. Ferroic distortions are shown to widen the gap by allowing new band edge orbital mixings. Compressive biaxial strains raise band edge energies, while tensile strains lower them. To reduce the STO gap, one must lower the symmetry from cubic while suppressing ferroic distortions. Our calculations indicate that for engineered orientation of the growth direction along [111], the STO gap can be controllably and considerably reduced at room temperature.Comment: 5 pages, 5 figures. To be published in Phys. Rev. Let

Self trapping of the d-d transfer exciton in bulk NiO evidenced by X-ray excited luminescence

Soft X-ray (XUV) excitation did make it possible to avoid the predominant role of the surface effects in luminescence of NiO and revealed a bulk luminescence with a puzzling well isolated doublet of very narrow lines with close energies near 3. 3 eV which is assigned to recombination transitions in self-trapped d-d charge transfer (CT) excitons formed by coupled Jahn-Teller Ni + and Ni 3+ centers. The conclusion is supported both by a comparative analysis of the CT luminescence spectra for NiO and solid solutions Ni xZn 1 - xO, and by a comprehensive cluster model assignment of different p-d and d-d CT transitions, their relaxation channels. To the best of our knowledge, it is the first observation of the luminescence due to self-trapped d-d CT excitons. © 2012 Pleiades Publishing, Ltd