相关论文: Structural defects and electronic structure of N-i…

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 theoretical study of the effects of electron correlations and structural confinement on the electronic properties and magnetic state of LaNiO3 (LNO) thin films epitaxially deposited on the (001) LaAlO3 (LAO) substrate. Using the…

We fabricated NiFe$_\textrm{2}$O$_\textrm{x}$ thin films on MgAl$_2$O$_4$(001) substrates by reactive dc magnetron co-sputtering varying the oxygen partial pressure during deposition. The fabrication of a variable material with oxygen…

Complex oxide functionality, such as ferroelectricity, magnetism or superconductivity is often achieved in epitaxial thin-film geometries. Oxygen vacancies tend to be the dominant type of defect in these materials but a fundamental…

While ultra-thin layers of the LaNiO$_3$ film exhibit a remarkable metal-insulator transition as the film thickness becomes smaller than a few unit cell (u.c.), the formation of oxygen vacancies and their effects on the correlated…

We address one of the main challenges to TiO2-photocatalysis, namely band gap narrowing, by combining nanostructural changes with doping. With this aim we compare TiO2's electronic properties for small 0D clusters, 1D nanorods and…

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…

Since recently, some interests appeared in TiO as a thin film coating material due to its promising physical properties. Moreover, because of the existence of intrinsic vacancies, TiO demonstrates memristive properties. To use these…

We provide a systematic study on the electronic structure of a series of Ta$_2$O$_5$ polymorphs using standard density functional theory (DFT) calculations as well as the more accurate many-body perturbation theory within the GW…

The results of XPS measurements (core levels and valence bands) of P+, Ca+, P+Ca+ and Ca+P+ ion implanted (E=30 keV, D=1x1017 cm-2) commercially pure titanium (cp-Ti) and first-principles density functional theory (DFT) calculations…

Transition metal oxides such as vanadium dioxide (VO$_2$), niobium dioxide (NbO$_2$), and titanium sesquioxide (Ti$_2$O$_3$) are known to undergo a temperature-dependent metal-insulator transition (MIT) in conjunction with a structural…

Atomic and electronic structures of TiO_2(110) surface with possible adsorptional, substitutional and interstitial Au or Pt elemental impurities at full and one-sixth monolayer concentrations were investigated by density functional theory…

The electronic structures of epitaxially grown films of Ti3AlC2, Ti3SiC2 and Ti3GeC2 have been investigated by bulk-sensitive soft X-ray emission spectroscopy. The measured high-resolution Ti L, C K, Al L, Si L and Ge M emission spectra are…

In the present work, the atomic and the electronic structures of Au3N, AuN and AuN2 are investigated using first-principles density-functional theory (DFT). We studied cohesive energy vs. volume data for a wide range of possible structures…

This study investigates the novelty of the crystalline and electronic structure of (Mg,Ti)-doped ZnO and the co-doped Zn1-x-yMgxTiyO structures using Gaussian and plane-wave basis sets, as implemented in the CP2K code. The goal of…

The structure of disordered GaN:O films grown by ion-assisted deposition is investigated using x-ray absorption near-edge spectroscopy and Raman spectroscopy. It is found that between 4 and 21 % of the nitrogen in the films is in the form…

Ion implantation is an interesting method to dope semiconducting materials such as zinc oxide provided that the implantation-induced defects can be subsequently removed. Nitrogen implantation followed by anneals under O2 were carried out on…

Amorphous titanium dioxide TiO2 (a-TiO2) has been widely studied, particularly as a protective coating layer on semiconductors to prevent corrosion and promote electron-hole conduction in photoelectrochemical reactions. The stability and…

The electronic structure of nanolaminate Ti2AlN and TiN thin films has been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Ti L, N K, Al L1 and Al L2,3 emission spectra are compared with calculated spectra…

Calculations of formation energies and charge transition levels of defects routinely rely on density functional theory (DFT) for describing the electronic structure. Since bulk band gaps of semiconductors and insulators are not well…