Related papers: Tunable Magnetism of Transition Metal Nanostructur…
Pairing of $\pi$ electronic state structures with functional or metallic atoms makes them possible to engineer physical and chemical properties. Herein, we predict the reorientation of magnetization of Co on hexagonal BN (h-BN) and graphene…
We report a strain-controlled tuning of magnetism in transition-metal-atom-decorated graphene. Our first-principles calculations demonstrate that strain can lead to a sudden change in the magnetic configuration of a transition metal (TM)…
The capacity to externally manipulate magnetic properties is highly desired from both fundamental and technological perspectives, particularly in the development of magnetoelectronics and spintronics devices. Here, using first-principles…
Transition metal thriclorides, with $4d$ or $5d$ electrons, are materials at the forefront of recent studies about the interplay of spin-orbit coupling and strong Coulomb interactions. Within our first-principles calculations (DFT+$U$+SOC)…
The conversion of multilayer graphenes into sp^3-bonded carbon films on metal surfaces (through hydrogenation or fluorination of the outer surface of the top graphene layer) is indicated through first-principles computations. The main…
Exploring an upper limit of magnetic anisotropy in two-dimensional materials, such as graphene and transition metal dichalcogenides, is at the heart of spintronics research. Herein, an atomic-scale perpendicular magnetic anisotropy up to an…
Layered transition-metal compounds with controllable magnetic behaviors provide many fascinating opportunities for the fabrication of high-performance magneto-electric and spintronic devices. The tuning of their electronic and magnetic…
Graphene is a sturdy and chemically inert material exhibiting an exposed two-dimensional electron gas of high mobility. These combined properties enable the design of graphene composites either based on covalent or non- covalent coupling of…
Materials composed of two dimensional layers bonded to one another through weak van der Waals interactions often exhibit strongly anisotropic behaviors and can be cleaved into very thin specimens and sometimes into monolayer crystals.…
Magnetoelectric effect is a fundamental physics phenomenon that synergizes electric and magnetic degrees of freedom to generate distinct material responses like electrically tuned magnetism, which serves as a key foundation of the emerging…
Twisted van der Waals heterostructures with flat electronic bands have recently emerged as a platform for realizing correlated and topological states with an extraordinary degree of control and tunability. In graphene-based moir\'e…
Atomically precise graphene nanoflakes, called nanographenes, have emerged as a promising platform to realize carbon magnetism. Their ground state spin configuration can be anticipated by Ovchinnikov-Lieb rules based on the mismatch of…
Graphene is of interest in the development of next-generation electronics due to its high electron mobility, flexibility and stability. However, graphene transistors have poor on/off current ratios because of the absence of a bandgap. One…
The combination of the unique properties of graphene with spin polarization and magnetism for the design of new spintronic concepts and devices has been hampered by the small Coulomb interaction and the tiny spin-orbit coupling of carbon in…
We address the interaction of graphene with 3d transition metal adatoms and the formation of localized magnetic moments by means of first-principles calculations. By comparing calculations within the generalized gradient approximation (GGA)…
The discovery of flat-bands in magic-angle twisted bilayer graphene has underscored the potential of moire engineering for correlated states, but such phases are notoriously difficult to realize and highly fragile against perturbations.…
Organometallic hexahapto chromium metal complexation of single layer graphene, which involves constructive rehybridization of the graphene pi-system with the vacant chromium d orbital, leads to field effect devices which retain a high…
Ferromagnetism is most common in transition metal compounds but may also arise in low-density two-dimensional electron systems, with signatures observed in silicon, III-V semiconductor systems, and graphene moir\'e heterostructures. Here we…
Using density functional theory plus Hubbard-U (DFT+U) approach, we find that quasi one-dementation(1D) 3d transition metal(TM) zigzag nanowire can be constructed by TM adsorbed on the surface of graphyne sheet. The results show that the TM…
We analyze the phase diagram of multilayer-graphene sandwiched between identical transition metal dichalcogenides. Recently realized in all van-der-Wall heterostructures, these sandwiches induce sizable (1-15 meV) spin orbit coupling in the…