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Understanding the deactivation mechanisms affecting the state-of-the-art, Ir oxide catalysts employed in polymer electrolyte water electrolyser (PEWE-) anodes is of utmost importance to guide catalyst design and improve PEWE-durability. With this motivatio ...
The energy-consumption by the chemical and petrochemical industry in the European Union (EU) accounts for about quarter of its energy footprint. Approximately half of this energy goes toward chemical separation, currently dominated by thermally-driven pro ...
The magnetic, noncollinear parametrization of Dudarev's DFT + U method is generalized to fully relativistic ultrasoft pseudopotentials. We present the definition of the DFT + U total energy functional and the calculation of forces and stresses in the case ...
III-V semiconductor nanowires have unique properties that make them ideal for advanced photodetectors on inexpensive substrates. For example, they exhibit enhanced or polarization-dependent light absorption, they can form complex heterostructures, and thei ...
We report a combined polarized and unpolarized neutron diffraction study on a multiferroic Sr2CoSi2O7 (SCSO) single crystal below and above the antiferromagnetic ordering temperature TN = 6.5 K. Unpolarized neutron diffraction measurements at 15 K confirm ...
Martensitic crystallography plays a vital role in the texture evolution and mechanical properties in Nickel-Titanium (NiTi) shape memory alloys when subjected to deformation. However, their microstructural changes during deformation are not well known and ...
The Cu-3d states in the high-T-c cuprates are often described as a single band of 3d(x2-y2) states, with the other four 3d states having about 2 to 3 eV higher energy due to the lower-than-octahedral crystal field at the copper sites. However, excitations ...
Discovering new materials is essential but challenging, time-consuming, and expensive.In many cases, simulations can be useful for estimating material properties. For many of the most interesting properties, however, simulations are infeasible because of p ...
The microscopic mechanism of heavy band formation, relevant for unconventional superconductivity in CeCoIn5 and other Ce-based heavy fermion materials, depends strongly on the efficiency with which f electrons are delocalized from the rare earth sites and ...
The present invention concerns a method for producing at least one ferroelectric device or structure comprising the steps of providing at least one ferroelectric material or layer, or providing at least one ferroelectric material or layer to be patterned o ...
