相关论文: Optoelectronics and defect levels in hydroxyapatit…
Hydroxyapatite (HAp) is a widely used biomaterial for the preparation of bone and dental implants. Despite the relevance of HAp in medicine, exciting applications involving this material as a bio-compatible photocatalyst, depend on how well…
Hydroxyapatite (HAp) is the primary mineral component of various mineralized tissues in the human body, including bone and teeth, where it performs critical roles of structural support and load transmission. In the context of dental health,…
Like single perovskites, halide double perovskites (HDP) have truly emerged as efficient optoelectronic materials since they display superior stability and are free of toxicity. However, challenges still exist due to either wide and…
Hydrogen as a fuel plays a crucial role in driving the transition to net zero greenhouse gas emissions. To realise its potential, obtaining a means of efficient storage is paramount. One solution is using metal hydrides, owing to their good…
An experimental approach based on design of experiments, process maps and the analysis of deposition first stages to improve the biocompatibility of High-Velocity Oxygen Fuel (HVOF) hydroxyapatite (HAp) coatings is here presented. A…
Transition-metal-based Heusler semiconductors are promising materials for a variety of applications ranging from spintronics to thermoelectricity. Employing the $GW$ approximation within the framework of the FLAPW method, we study the…
Hydroxyapatite (HA) on a magnesium (Mg) surface is studied using density functional theory, to help understand the effect of HA coating and alloying in the surfaces of Mg-based biodegradable implants. We determine the adsorption energies…
The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…
Halide perovskites (HPs) are widely viewed as promising photovoltaic and light-emitting materials for their suitable band gaps in the visible spectrum. Density functional theory (DFT) calculations employing (semi)local exchange-correlation…
A finite electronic band gap is a standard filter in high-throughput screening of materials using density functional theory (DFT). However, because of the systematic underestimation of band gaps in standard DFT approximations, a number of…
My study is about Halide Perovskites (HaPs) and focuses the fundamental structural, chemical and dielectric properties of HaPs in reference to their PV-related properties. * I present my main research model: HaP single-crystals - their…
The bio-inertness of titanium and its alloys attracts their use as bone implants. However a bioactive coating is usually necessary for improving the bone bonding of such implants. In this study, electrophoretic deposition(EPD) of…
In a recent investigation, we studied two-dimensional point-defected photonic bandgap cavities composed of dielectric rods arranged according to various representative periodic and aperiodic lattices, with special emphasis on possible…
Synthesized by the wet chemical precipitation technique hydroxyapatite powders (HAp) with the sizes of the crystallites of (20-50) nm and 1000 nm were analyzed by different analytical methods. By means of electron paramagnetic resonance…
Band alignment, namely the prediction of band-edge positions of semiconductors and insulators in aqueous solutions, is an important problem in physics and chemistry. Such a prediction is especially challenging for structurally and…
Electronic properties and atomic structures of W, N, S, W/N, and W/S dopings of anatase TiO_2 have been systematically investigated using the density functional theory (DFT). The exchange and correlation effects have been treated with Heyd,…
Bandgaps in layered materials are critical for enabling functionalities such as tunable photodetection, efficient energy conversion, and nonlinear optical responses, which are essential for next-generation photonic and quantum devices. Gap…
In the analysis of the heavy electron systems, theoretical models with c-f hybridization gap are often used. We point out that such a gap does not exist and the simple picture with the hybridization gap is misleading in the metallic…
First-principles calculations using the plane-wave pseudopotential method within the generalized gradient approximation method were performed to study the pressure dependence of the structural, elastic, electronic and optical properties for…
High-entropy alloys (HEAs) exhibit exceptional catalytic performance due to their complex surface structures. However, the vast number of active binding sites in HEAs, as opposed to conventional alloys, presents a significant computational…