相关论文: Anisotropic Li diffusion in pristine and defective…
We report interesting observations in 1.2 MeV Ar8+ ion irradiated ZnO which, to the best of our knowledge, have not been published earlier and will be useful for the scientific community engaged in research on ZnO. Irradiation with the…
In this work we use density functional theory (DFT) to investigate the influence of semi-local exchange and correlation effects on the electronic and optical properties of zinc oxide. We find that the inclusion of such effects using the…
Layered LiMnO$_2$ and Li$_2$MnO$_3$ are of great interest for lithium-ion battery cathodes because of their high theoretical capacities. The practical application of these materials is, however, limited due to poor electrochemical…
We investigate the dynamics of Zn diffusion in MOVPE-grown AlGaInP/GaInP systems by the comparison of different structures that emulate the back-surface field (BSF) and base layers of a GaInP subcell integrated into an inverted…
According to defect chemistry, the experimental observations of enhanced cation diffusion in a reducing atmosphere in zirconia, ceria and barium titanate are in support of an interstitial mechanism. Yet previous computational studies always…
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…
The diffusion of intrinsic defects in 3C-SiC is studied using an ab initio method based on density functional theory. The vacancies are shown to migrate on their own sublattice. The carbon split-interstitials and the two relevant silicon…
The formation energies and electronic structure of europium doped zinc oxide has been determined using DFT and many-body $GW$ methods. In the absence of intrisic defects we find that the europium-$f$ states are located in the ZnO band gap…
The trade-off effect of the oxygen permeability and stability of oxygen transport membranes (OTMs) still exists in working atmospheres containing CO2. Herein, we reported a new series of 60…
We determine atomic and electronic structure, formation energy, stability and magnetic properties of native point defects, such as Gallium (Ga) and Nitrogen (N) vacancies in bulk and at non-polar (10$\overline{1}$0) surface of wurtzite…
The effects of high concentration of point defects in crystalline ZrSiO4 as originated by exposure to radiation, have been simulated using first principles density functional calculations. Structural relaxation and vibrational studies were…
Using density-functional-theory (DFT) calculations with the HSE06 hybrid functional, we accurately evaluate the critical thickness of LaAlO3 film for the intrinsic doping in LaAlO3/SrTiO3 (LAO/STO) heterstructures. The calculated critical…
Potential applications of Zr/Al ODS alloys vests on the irradiation stability of the Y4Zr3O12 dispersoids. Fundamental studies to identify the type of defects are important in order to recognize pathways for damage alleviation. In this…
The native point defects are studied in LiGaO2 using hybrid functional calculations. We find that the relative energy of formation of the cation vacancies and the cation antisite defects depends strongly on the chemical potential…
While ultra-thin layers of the LaNiO$_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…
Zinc sulfide (ZnS) based materials are widely used in many applications. Yet, due to a lack of detailed knowledge of defect energy levels, the electrical properties and luminescence mechanisms in the materials still give rise to debate.…
Ultrafast time-resolved photoluminescence spectroscopy following one- and two-photon excitation of ZnO powder is used to gain unprecedented insight into the surprisingly high external quantum efficiency of its "green" defect emission band.…
Layered-oxide $\mathrm{LiNi_xMn_yCo_{1-x-y}O_2}$ (NMC) positive electrodes with high Nickel content, deliver high voltages and energy densities. However, a high nickel content, e.g., $x$ = 0.8 (NMC 811), can lead to high surface reactivity,…
The phases in the ZnO half of the ZnO-In2O3 binary system are natural superlattices consisting of periodic stacking of single InO2 sheets separated by indium doped ZnO blocks with a spacing that depends on the composition according to the…
Owing to fully occupied orbitals, noble gases are considered to be chemically inert and to have limited effect on materials properties under standard conditions. However, using first-principles calculations, we demonstrate herein that the…