Related papers: Hydrogenation-induced ferromagnetism on graphite s…
We find that ferromagnetism can be induced in carbon nanotubes (CNTs) by introducing hydrogen. Multiwalled CNTs grown inside porous alumina templates contain a large density of defects resulting in significant hydrogen uptake when annealed…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…
We present results of a theoretical study of a prototypical weak ferromagnet ZrZn$_2$. We use the density-functional theory (DFT)+dynamical mean-field theory (DMFT) method to study the electronic and local magnetic properties. The obtained…
A lot of efforts have been devoted to understanding the origin and effects of magnetic moments induced in graphene with carbon atom vacancy, or light adatoms like hydrogen or fluorine. At the meantime, the large negative magnetoresistance…
Graphene and its heterostructures exhibit interesting electronic properties and are explored for quantum spin Hall effect(QSHE) and magnetism based device applications. In present work, we propose a heterostructure of graphene encapsulated…
The interlayer gallery between two adjacent sheets of van der Waals materials is expected to modify properties of atoms and molecules confined at the atomic interfaces. Here, we directly image individual hydrogen atom intercalated between…
The absorption energy of atomic hydrogen at rotated graphene bilayers is studied using ab initio methods based on the density functional theory including van der Waals interactions. We find that, due to the surface corrugation induced by…
The thermodynamic, kinetic and magnetic properties of the hydrogen monomer on doped graphene layers were studied by ab initio simulations. Electron doping was found to heighten the diffusion potential barrier, while hole doping lowers it.…
The hydrogenation and deuteration of graphite with potassium intercalation compounds (GICs) as starting materials was investigated. Characterization of the reactions products (hydrogenated and deuterated graphene) was carried out by…
We analyse the interaction between charges and graphene layers. The electric polarisability of graphene induces a force, that can be described by an image charge. The analysis shows that graphene can be described as an imperfect conductor…
In this work, we investigate the hydrogen-storage properties of Zr-decorated $\gamma$-graphyne monolayer employing Density Functional Theory (DFT) for green energy storage. We predict that each Zr atom decorated on graphyne sheet (2D) can…
Hydrogen adsorption by graphite is examined by classical molecular dynamics simulation using a modified Brenner REBO potential. Such interactions are typical in chemical sputtering experiments, and knowledge of the fundamental behavior of…
Hydrogen adatoms on graphene are investigated using DFT and analytical approaches. We demonstrate that the level of lattice deformation due to the hydrogen adsorption does not substantially change the coupling between the graphene $p_{z}$…
Finding and designing ferromagnets that operate above room temperature is crucial in advancing high-performance spintronic devices. The pioneering van der Waals (vdW) ferromagnet Fe$_{3}$GaTe$_{2}$ has extended the way for spintronic…
Van der Waals (vdW) heterostructures enable tailored electronic and magnetic phases by stacking atomically thin layers with pristine interfaces. Here, we investigate fully 2D Cr2Ge2Te6/WTe2 heterostructures and identify a strong enhancement…
In this work, we study structural and vibrational properties of multilayer graphene using density-functional theory (DFT) with van der Waals (vdW) functionals. Initially, we analyze how different vdW functionals compare by evaluating the…
The spatial distributions of the valence-electron density and the total energy reliefs for water (or methanol) migration on the free surface of graphene are obtained, by using the electron density functional and ab initio pseudopotential…
We report transport and magnetization measurements on graphitic materials that have been hydrogenated after being treated with octane. The temperature-dependent electrical resistivity shows anomalies manifested as re-entrant insulator-metal…
Both single layer Ga2O3 (SLGO) and graphene are attractive due to their respective electronic and mechanical properties such as wide bandgap and high electrical conductivity. Bringing them together by using van der Waals force to form a…
Two-dimensional van der Waals ferromagnet Fe$_3$GeTe$_2$ (FGT) holds a great potential for applications in spintronic devices, due to its high Curie temperature, easy tunability, and excellent structural stability in air. Theoretical…