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Most matting researches resort to advanced semantics to achieve high-quality alpha mattes, and direct low-level features combination is usually explored to complement alpha details. However, we argue that appearance-agnostic integration can…
In this article we study the effects of a partial substitution of Ba with the smaller cation Ca in the layered cobaltites YBaCo_2O_{5+\delta} for \delta \approx 0.5. Neutron thermodiffractograms are reported for the compounds…
We systematically investigate the crystal structure of Ba-doped phenanthrene with various Ba doping levels by the first principle calculation method combining with the X-ray diffraction (XRD) spectra simulation. The optimized lattice…
Time of Flight Secondary Ion Mass Spectroscopy, X-Ray Photoelectron Spectroscopy, in situ Photo-Current Spectroscopy and electrochemical analysis were combined to characterize the physicochemical alterations induced by electrochemical…
We report electronic structure calculations within density functional theory for the hydrated superconductor Na_{1/3}CoO_2(1.33)H_2O and compare the results with the parent compound Na_{0.3}CoO_2. We find that the intercalation of water…
Two different theories are used to understand the liquid-vapor interfaces: the Van der Waals theory and the capillary waves theory. But comparing both come up a problem of interpretation of the interface density profiles obtained, for…
XYG3-type doubly hybrid approximations (xDH) have gained a widespread recognition for their accuracy in describing a diverse range of chemical and physical interactions. However, a recent study (J. Phys. Chem. 2021, 12, 800-807) has…
We study the impact of hypercubic (HYP) smearing on the size of taste breaking for staggered fermions, comparing to unimproved and to asqtad-improved staggered fermions. As in previous studies, we find a substantial reduction in…
A robust $hp$-adaptive finite element framework is presented for the investigation of static cracks in materials characterized by complex, pointwise density variations. Within such heterogeneous media, the equilibrium equation governed by…
Incorporation of $\mathrm{Al_{y}Ga_{1-y}N}$ (AGN) semiconductors into high power electronics offers efficiency improvements in power transmission, generation, and use, if approaches to eliminate the defects arising from film-lattice…
Using spin-density functional theory we investigated various possible structures of the hematite (0001) surface. Depending on the ambient oxygen partial pressure, two geometries are found to be particularly stable under thermal equilibrium:…
Fluorite structure ferroelectrics, especially hafnium oxide, are widely investigated for their application in non-volatile memories, sensors, actuators, RF devices and energy harvesters. Due to the metastable nature of the ferroelectric…
45S5 Hench bio-glass (BG) has gained interest in research because of its potential clinical applications. Several studies in-vivo and in-vitro have been in progress to improve bio-integration efficiency of this glass. In present…
In this work we introduce a novel subsystem-based electronic structure embedding method that combines the projection-based block-orthogonalized Manby-Miller embedding (BOMME) with the density-based Frozen Density Embedding (FDE) methods.…
Elemental abundances in the solar corona are known to be different from those observed in the solar photosphere. The ratio of coronal to photospheric abundance shows a dependence on the first ionisation potential (FIP) of the element. We…
Naturally occurring van der Waals crystals have brought unprecedented interest to nanomaterial researchers in recent years. So far, more than 1800 layered materials (LMs) have been identified but only a few insulating and naturally…
We report on the optoelectronic properties of GaN$(0001)$ and $(1\bar{1}00)$ surfaces after their functionalization with phosphonic acid derivatives. To analyze the possible correlation between the acid's electronegativity and the GaN…
The first part of the cumulative thesis contains the numerical analysis of different $hp$-finite element discretizations related to two different weak formulations of a model problem in elastoplasticity with linearly kinematic hardening.…
We apply hard X-ray photoelectron spectroscopy (HAXPES) to investigate the electronic structures in ~50-nm thick epitaxial GaP layers grown on Si(001) under different conditions. Depth profiles of the local binding energies for the core…
A preasymptotic error analysis of the finite element method (FEM) and some continuous interior penalty finite element method (CIP-FEM) for Helmholtz equation in two and three dimensions is proposed. $H^1$- and $L^2$- error estimates with…