Related papers: Neutral defects in SrTiO3 studied with screened hy…

Defects in oxides usually exhibit exotic properties that may be associated with the local lattice dynamics. Here, at atomic spatial resolution, we directly measure phonon modes of an antiphase boundary (APB) in SrTiO3 freestanding membrane…

Using first-principles electronic structure calculations, we studied the electronic and thermoelectric properties of SrTiO3 based oxide materials and their nanostructures identifying those nanostructures which possess highly anisotropic…

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…

The surface reconstruction of SrTiO$_3$(110) is studied with scanning tunneling microscopy and density functional theory (DFT) calculations. The reversible phase transition between (4$\times$1) and (5$\times$1) is controlled by adjusting…

Based on recent developments in the first-principles theory of flexoelectricity, we generalize the concept of absolute deformation potential to arbitrary nonpiezoelectric insulators and deformation fields. To demonstrate our formalism, we…

Two dimensional electron gases based on SrTiO$_3$ are an intriguing platform for exploring mesoscopic superconductivity combined with spin-orbit coupling, offering electrostatic tunability from insulator to metal to superconductor within a…

The quasi 2D electron system (q2DES) that forms at the interface between LaAlO3 and SrTiO3 has attracted much attention from the oxide electronics community. One of its hallmark features is the existence of a critical LaAlO3 thickness of 4…

It is shown that LaTiO_3 in superlattices with SrTiO_3 is not a Mott insulator but a strongly correlated metal. The tetragonal lattice geometry imposed by the SrTiO_3 substrate leads to an increase of the Ti 3d t2g band width and a reversal…

This work involves the local structural investigation of the samples using Extended X-ray Absorption Spectra (EXAFS) analysis to investigate structural changes due to the Ca and Mn-modified BaTiO3. TEM investigation of the crystal structure…

Point defect complexes in crystalline silicon composed of hydrogen, nitrogen, and oxygen atoms are studied within density-functional theory (DFT). Ab initio Random Structure Searching (AIRSS) is used to find low-energy defect structures. We…

Dislocations in perovskite oxides have important impacts on their physical and chemical properties, which are determined by their unique atomic environments. In the present study, the structure of dislocations in a 10{\deg} low-angle grain…

Oxygen vacancies have been identified to play an important role in accelerating grain growth in polycrystalline perovskite-oxide ceramics. In order to advance the fundamental understanding of growth mechanisms at the atomic scale, classical…

Relating the band structure of correlated semimetals to their transport properties is a complex and often open issue. The partial occupation of numerous electron and hole bands can result in properties that are seemingly in contrast with…

In this study, oxygen vacancies and adatoms have been considered on the surface of both hexagonal and triangular ZnO nanowires. Their effect on the electronic structure and optical spectra of the nanowires have been investigated using the…

By investigating the crystalline structure of ground-state orthorhombic SrRuO$_3$, we present a benchmark study of some of the most popular density functional theory (DFT) approaches from the local density approximation (LDA),…

Using angle-resolved photoemission spectroscopy, we show that the recently-discovered surface state on SrTiO$_{3}$ consists of non-degenerate $t_{2g}$ states with different dimensional characters. While the $d_{xy}$ bands have quasi-2D…

First-principles calculations have been performed to study the formation of defect complexes in Ti doped alpha-Al2O3 crystals. The formation energies of isolated Ti3+ and Ti4+ defects, pairs, triples and quadruples of Ti ions and Al…

Strontium titanate, SrTiO3, a widely used substrate material for electronic oxide thin film devices, has provided many interesting features. In a combination with a similar oxide material, LaAlO3, it has recently received great interest. It…

NiO6 octahedral tilts in the LaNiO3/SrTiO3 superlattices are quantified using position averaged convergent beam electron diffraction in scanning transmission electron microscopy. It is shown that maintaining oxygen octahedra connectivity…

First-principles calculations based on density functional theory (DFT) and the pseudopotential method have been used to study the stoichiometric and reduced SnO2 (110) surface. The ionic relaxations are found to be moderate for both the…