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Physics-based predictive tool will speed up b

Physics-based predictive tool will speed up b
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Teruyasu Mizoguchi , Naoto Kawaguchi , University Of Tokyo , A Linear Free Energy Relationship , Institute Of Industrial Science , Industrial Science , Layered Intercalation Compounds , First Principles Calculations , Linear Free Energy Relationship ,

The Impact of Intercalation on High-Performance Electronics

The physical characteristic known as intercalation is essential for the operation of many contemporary, cutting-edge technologies, ranging from lithium-ion batteries to next-generation superconductors. ....

Teruyasu Mizoguchi , Megan Craig , Naoto Kawaguchi , University Of Tokyo , A Linear Free Energy Relationship , Institute Of Industrial Science , Industrial Science , Study Lead Author , Study Senior Author , Layered Intercalation Compounds , First Principles Calculations , Linear Free Energy Relationship ,

"Theoretical Investigation of Topological Magnetic Textures in Sliding " by Wei Sun, Wenxuan Wang et al.

Two-dimensional (2D) van der Waals (vdW) materials offer unprecedented possibilities for manipulating electrical and magnetic properties through layer twisting or sliding. In this study, we investigate the stack engineering of two magnetic monolayers, CrX3 (X = Cl, Br, I), by combining first-principles calculations and atomic spin dynamics simulations. The interlayer sliding of CrX3 bilayers disrupts space inversion symmetry, resulting in the emergence of ferroelectric polarization characterized by a low energy potential barrier and polarization reversal. Notably, as the halogen atoms change from Cl to I, the interlayer exchange interaction gradually intensifies, leading to a significant enhancement in both magnetic stability and ferroelectric polarization. Moreover, when a moiré superlattice is formed through small-angle twisting, the electrostatic moiré potential and magnetic exchange interaction coupling through layer stacking lead to the formation of staggered polarization domain ....

Atomic Spin Dynamics Simulations , First Principles Calculations , Oiré Superlattice , Liding Ferroelectric , Opological Magnetic Texture ,

Using TEM to Investigate Defects in 2D Materials

Electron microscopy methods are very well-suited to imaging nanoscale structures and so likely to remain one of the main characterization techniques for 2D materials and their defects. ....

South Korea , Mzinchenko Shutterstock , Semiconductors Industry , Technology Of Advanced Materials , Investigate Defects , Industry Focus , Advanced Materials , Computational Science , Threshold Ion Energies , Creating Defects , First Principles Calculations , Chemical Interactions Are , Physical Chemistry Letters , Materials Today , Two Dimensional Mos , Transmission Electron Microscope , Electron Energies , Knock On Threshold , Nano Letters ,

"Enhanced reversible hydrogen storage performance of Mg-decorated g-C2N" by Xilong Dou, Peng Gao et al.

The graphene-like 2D material g-C2N owns superior properties for functional materials development, for instance, its ideal porosity can easily accommodate functional metal atoms, making itself more competitive for energy storage. In this study, density functional theory (DFT) computational studies were employed to solve the electronic structure of Mg-doped g-C2N, and furthermore its potential in hydrogen storage was systematically evaluated. Within our calculations, we found that partial charges of the doped Mg atoms can be successfully transferred to pyridinic N atoms. In one aspect, the Mg atoms can display higher electropositivity, and in another aspect, the N atoms own higher electronegativity. Such a change in electronic structure is favorable to enhance its hydrogen adsorption performance, as the H2 molecules in the vicinity of Mg and N atoms can be easily polarized, and thus the electrostatic attractions can be strengthened. In addition, multiple configurations of the Mg-doped g ....

First Principles Calculations , Hydrogen Storage , Gcn 2 ,