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The transition to sustainable green hydrogen production demands innovative electrocatalyst design strategies that can overcome current technological limitations. This study introduces a comprehensive data-driven approach to predicting and…
We review neutron scattering investigations of the crystal structures, magnetic structures, and spin dynamics of the iron-based RFe(As,P)O (R=La, Ce, Pr, Nd), (Ba,Sr,Ca)Fe2As2, and Fe1+x(Te-Se) systems. On cooling from room temperature all…
Increasing anthropogenic carbon dioxide (CO$_2$) emissions have led to rising global temperatures and climate change. Using earth-abundant metal-oxide catalysts such as Cu$_2$O for reducing CO$_2$ through RWGS reaction seems lucrative. In…
In the fusion experiment ITER powerful neutral beam injection (NBI) systems will be used. The NBI's core component is a negative hydrogen ion source, which is based on a modular concept. Eight cylindrical drivers, each having a volume of…
Despite its fundamental importance and widespread use for assessing reaction success in organic chemistry, deducing chemical structures from nuclear magnetic resonance (NMR) measurements has remained largely manual and time consuming. To…
Resistive random access memories are promising for non-volatile memory and brain-inspired computing applications. High variability and low yield of these devices are key drawbacks hindering reliable training of physical neural networks. In…
A comprehensive understanding of the electrode-electrolyte interface in energy conversion systems remains challenging due to the complex and multifaceted nature of interfacial processes. This complexity hinders the development of more…
Carbon-supported nanoparticles have been used widely as efficient catalysts due to their enhanced surface-to-volume ratio. To investigate their structure-property relationships, acquiring 3D elemental distribution is highly required. Here,…
We theoretically analyze the anisotropic magnetoresistance (AMR) effects of bcc Fe (+), fcc Co (+), fcc Ni (+), Fe$_4$N (-), and a half-metallic ferromagnet (-). The sign in each ( ) represents the sign of the AMR ratio observed…
Efficient artificial photosynthesis systems are currently realized as catalyst- and surfacefunctionalized photovoltaic tandem- and triple-junction devices, enabling photoelectrochemical (PEC) water oxidation while simultaneously recycling…
Designing new compounds with the coexistence of diverse physical properties is of great significance for broad applications in multifunctional electronic devices. In this work, based on density functional theory, we predict the coexistence…
The ABO3 type charge-ordered antiferromagnetic Nd0.50Ca0.50MnO3 (NCMO) manganite is doped at A-site by 3 % of Ba2+ for Ca2+. The resulting system, Nd0.50Ca0.47Ba0.03MnO3 (NCBMO), is studied for the effects of Ba doping on the magnetic and…
The hexagonal multiferroic oxide YMnO$_3$ has demonstrated applications in various fields and is widely researched due to its interesting properties. Since Mn(3d)--O(2p) interactions predominate close to the Fermi level, doping in the…
In order to obtain high quality, reliable electronic Raman spectra of a high-Tc superconductor compound, we have studied strongly under-doped HgBa2Ca2Cu3O8+d. This choice was made such as to i)minimize oxygen disorder in the Hg-plane…
As Deep Neural Networks (DNNs) continue to drive advancements in artificial intelligence, the design of hardware accelerators faces growing concerns over embodied carbon footprint due to complex fabrication processes. 3D integration…
Graph neural networks (GNNs) have drawn more and more attention from material scientists and demonstrated a high capacity to establish connections between the structure and properties. However, with only unrelaxed structures provided as…
The deposition process of the IrMn$_3$/Co$_{70}$Fe$_{30}$ bilayer of antiferromagnet/ferromagnet (AF/FM) type was modified by introducing a nitrogen additive in argon plasma during the magnetron sputtering of the Co$_{70}$Fe$_{30}$ layer.…
Since hydrogen fuel involves the highest energy density among all fuels, production of this gas through the solar water splitting approach has been suggested as a green remedy for greenhouse environmental issues due to extensive consumption…
Using \textit{ab initio} calculation, we investigate systematically the structural and electronic properties of Ni$_{2}$Nb$_{1+x}$Sn$_{1-x}$ ($x$ = 0, 0.25, 0.50). Here, projector augmented wave approach (PAW) implemented in the Vienna…
Electrocatalytic water splitting, which produces hydrogen and oxygen through water electrolysis, is a promising method for generating renewable, carbon-free alternative fuels. However, its widespread adoption is hindered by the high costs…