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Motivated by the recently renewed interest in the superconducting bismuth perovskites, we investigate the electronic structure of the parent compounds ABiO$_{3}$ (A= Sr, Ba) using $ab$ $initio$ methods and tight-binding (TB) modeling. We…
First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…
In this Thesis, a study of the electronic structure of two Ti-based oxide systems, TiO2 thin films and the ultra-thin LaAlO3-SrTiO3 (LAO-STO) heterojunctions, is given. A weak room-temperature ferromagnetism (FM) has been detected in…
The behavior of electrons in the conduction band of TiO2 and other transition-metal oxides is key to the many applications of these materials. Experiments seem to produce conflicting results: optical and spin-resonance techniques reveal…
Density functional theory (DFT) and DFT corrected for on-site Coulomb interactions (DFT+U) calculations are presented on Aluminium doping in bulk TiO$_2$ and the anatase (101) surface. Particular attention is paid to the mobility of oxygen…
Electronic structures and optical properties of C-N-codoped anatase TiO2 were calculated by using GGA+U method based on the density functional theory. The calculated results showed that the N-doped, C-doped, and C-N-codoped TiO2 produced 2p…
A thin film of a topological insulator (TI) on a dielectric substrate and a bulk TI - dielectric film - bulk TI structure are considered as natural double-well heterostructures suitable for realizing the counterflow superconductivity. The…
Anatase and brookite are robust materials with enhanced photocatalytic properties. In this study, we used density functional theory (DFT) with a hybrid functional and the Hubbard on-site potential methods to determine electron and hole…
Nano granular metallic iron (Fe) and titanium dioxide (TiO$_{2-\delta}$) were co-deposited on (100) lanthanum aluminate (LaAlO$_3$) substrates in a low oxygen chamber pressure using a pulsed laser ablation deposition (PLD) technique. The…
X-ray photoelectron spectroscopy (XPS) and resonant x-ray emission spectroscopy (RXES) measurements of pellet and thin film forms of TiO$_2$ with implanted Fe ions are presented and discussed. The findings indicate that Fe-implantation in a…
Reducing coating thermal noise in future gravitational-wave detectors requires identifying the atomic motifs that control mechanical loss in amorphous optical coatings. We combine grazing-incidence X-ray pair distribution function…
We consider pairing of massless Dirac electrons and holes located on opposite surfaces of thin film of "strong" three-dimensional topological insulator. Such pairing was predicted to give rise to topological exciton condensate with unusual…
Ab-initio, self-consistent electronic energy bands of rutile TiO2 are reported within the local density functional approximation (LDA). Our first principle, non-relativistic and ground state calculations employed a local density functional…
Battery electrode surfaces are generally coated with electronically insulating solid films of thickness 1-50 nm. Both electrons and Li+ can move at the electrode-surface film interface in response to the voltage, which adds complexity to…
The electronic structure of ultra-small Au clusters on thin MgO/Ag(001) films has been analyzed by scanning tunneling spectroscopy and density functional theory. The clusters exhibit two-dimensional (2D) quantum well states, whose shapes…
This work reports a pulsed laser-assisted synthesis, detailed structural characterization, and study of plasmonic properties of three sets of TiN/TiNO thin films with high electron density. The first two sets of TiN films were grown at 600C…
Supported carbon nanosheets and carbon nanotubes served as sacrificial templates for preparing spacious TiO2 photocatalytic thin films. Amorphous TiO2 was deposited conformally on the carbonaceous template material by atomic layer…
Bacterial infections are a common problem in daily life that can affect human health. Researchers are looking for valuable materials that can help prevent such infections and environmental pollutants. Thin films are a well-known application…
We report a detailed magnetic and structural analysis of highly reduced Co doped rutile TiO2 films displaying an anomalous Hall effect (AHE). The temperature and field dependence of magnetization, and transmission electron microscopy…
The formation energies of the oxygen vacancy and titanium interstitial in rutile TiO2 were calculated by the screened exchange (sX) hybrid density functional method, which gives a band gap of 3.1 eV, close to the experimental value. The O…