Enhanced Magnetism and Anomalous Hall Transport through Two-Dimensional Tungsten Disulfide Interfaces.

The magnetic proximity effect (MPE) has recently been explored to manipulate interfacial properties of two-dimensional (2D) transition metal dichalcogenide (TMD)/ferromagnet heterostructures for use in spintronics and valleytronics. However, a full understanding of the MPE and its temperature and magnetic field evolution in these systems is lacking. In this study, the MPE has been probed in Pt/WS/BPIO (biphase iron oxide, FeO and α-FeO) heterostructures through a comprehensive investigation of their magnetic and transport properties using magnetometry, four-probe resistivity, and anomalous Hall effect (AHE) measurements.

Enhanced Magnetism in Heterostructures with Transition-Metal Dichalcogenide Monolayers.

Two-dimensional materials and their heterostructures have opened up new possibilities for magnetism at the nanoscale. In this study, we utilize first-principles simulations to investigate the structural, electronic, and magnetic properties of Fe/WSe/Pt systems containing pristine, defective, or doped WSe monolayers. The proximity effects of the ferromagnetic Fe layer are studied by considering defective and vanadium-doped WSe monolayers.

Effect of axial molecules and linker length on CO adsorption and selectivity of CAU-8: a combined DFT and GCMC simulation study.

Density Functional Theory (DFT) and Grand Canonical Monte Carlo (GCMC) calculations are performed to study the structures and carbon dioxide (CO) adsorption properties of the newly designed metal-organic framework based on the CAU-8 (CAU stands for Christian-Albrechts Universität) prototype. In the new MOFs, the 4,4'-benzophenonedicarboxylic acid (HBPDC) linker of CAU-8 is substituted by 4,4'-oxalylbis(azanediyl)dibenzoic acid (HODA) and 4,4'-teraphthaloylbis(azanediyl)dibenzoic acid (HTDA) containing amide groups (-CO-NH- motif). Furthermore, MgO octahedral chains where dimethyl sulfoxide (DMSO) decorating the axial position bridged two Mg ions are considered.

The electronic structures and magnetic properties of mixed-valence Fe-based metal-organic VNU-15 frameworks: a theoretical study from linear response DFT+U calculations.

The crystal symmetries, electronic structures, and magnetic properties of metal-organic VNU-15 frameworks (VNU = Vietnam National University) were investigated using density functional calculations (DFT) with an on-site Coulomb repulsion approximation, , of 4.30 eV, determined the linear response method. Two different orientations of dimethylammonium (DMA) cations in VNU-15 were investigated.

Mechano-chemical stability and water effect on gas selectivity in mixed-metal zeolitic imidazolate frameworks: a systematic investigation from van der Waals corrected density functional theory.

A series of Zn/Cu Zeolitic Imidazolate Frameworks (ZIFs) ZIF-202, -203, and -204 are systematically investigated by Density Functional Theory (DFT) with and without van der Waals (vdW) corrections. The elastic constants for non-solvent structures indicate that ZIF-202 and -204 are mechanically stable while ZIF-203 is unstable, which arises from the stiffness along the x-axis under a uniaxial strain in the PBE-D3 method. By considering the presence of solvents in ZIF-203, a structural phase transformation from a monoclinic to a triclinic structure is found which could be explained by the Jahn-Teller distortion.