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We report first-principles simulation of polarization mechanisms in hydroxyapatite to explain the underlying mechanism behind the reported ion conductivities and polarization under electrical poling at elevated temperatures. It is found…
In this article we present some particularly important issues regarding the CeCo$_{1-x}$Fe$_{x}$Ge$_{3}$ alloys. Firstly, the electrical resistivity below 2 K, down to 500 mK is studied to confirm the non-Fermi-liquid behavior around the…
In order to replace conventional liquid electrolytes, solid electrolyte should possess high ionic conductivity. In this study, the effects of Ga-Ce co-doping on the garnet Li7La3Zr2O12 solid electrolyte have been investigated. The series…
Oxyfluorides containing up to 80 wt% recycled glass from end-of-life solar panels have been investigated. Reduced processing temperature and high transparency have shown that the material has potential for optical applications. In this…
Large-scale calculations of atomic structures and radiative properties have been carried out for singly, doubly- and trebly ionized cerium. For this purpose, the purely relativistic multiconfiguration Dirac-Hartree-Fock (MCDHF) method was…
Electrocatalysis plays a crucial role in realizing the transition towards green energy, driving research directions from hydrogen generation to carbon dioxide reduction. Understanding electrochemical reactions is crucial to improve their…
The ionic selectivity of nanopores is crucial for the energy conversion based on nanoporous membranes. It can be significantly affected by various parameters of nanopores and the applied fields driving ions through porous membranes. Here,…
Helium and rare gases (RG: Ne, Ar, Kr, Xe) are typically considered chemically inert, yet under the extreme pressures of planetary interiors they may form compounds with unexpected properties. Using crystal structure prediction and…
Hydrogen-rich superhydrides are believed to be very promising high-Tc superconductors as they are expected to mimic characteristics of metallic hydrogen. Recent experiments discovered superhydrides at very high pressures, e.g. FeH5 at 130…
Using Localized Surface Plasmon Resonance (LSPR) as an optical probe we demonstrate the presence of free carriers in phosphorus doped silicon nanocrystals (SiNCs) embedded in a silica matrix. In small SiNCs, with radius ranging from 2.6 to…
Optical second harmonic generation is a second-order nonlinear process that combines two photons of a given frequency into a third photon at twice the frequency. Due to the symmetry constraints, it is widely used as a sensitive probe to…
The readout electronics of the ATLAS Hadronic Endcap Calorimeter (HEC) will have to withstand an about 3-5 times larger radiation environment at the future high-luminosity LHC (HLLHC) compared to their design values. The preamplifier and…
The isostructural {\alpha}-{\gamma} phase transition in cerium is analyzed using density-functional theory with different exchange-correlation functionals, in particular the PBE0 hybrid functional and the exact- exchange plus correlation in…
LaB$_3$:Ce crystals have been introduced for radiation imaging in medical physics, with photomultiplier or single SiPM readout. An R-D was pursued with 1/2" and 1" LaBr3:Ce crystals, from different producers, to realize compact large area…
A neuroevolution potential (NEP) for the ternary $\alpha$-Fe--C--H system was developed based on a database generated from spin-polarized density functional theory (DFT) calculations, achieving empirical potential efficiency with DFT…
This comprehensive review discusses the development of scanning electron microscopy and the application of this technology in different fields such as biology, nanobiotechnology and biomedical science. Besides being a tool for high…
Heavy ion collisions, produced in particle accelerators, lead to the formation of a new state of matter, known as the quark gluon plasma. It is not possible to observe directly the plasma, where quarks and gluons are not confined into…
Solid-state scintillators are widely used in particle and applied physics due to their versatility and resistance to diverse environments and operating conditions. This broad range of applications calls for thorough characterization of…
Engineered inorganic nanoparticles are essential components in the development of nanotechnologies. For applications in nanomedicine, particles need to be functionalized to ensure a good dispersibility in biological fluids. In many cases…
We have studied the body-centered cubic (bcc), face-centered cubic (fcc) and hexagonal close-packed (hcp) phases of Fe alloyed with 25 at. % of Ni at Earth's core conditions using an ab initio local density approximation + dynamical…