Related papers: Beyond spin models in orbitally-degenerate open-sh…
We examine the possibility of using graphene nanoribbons (GNRs) with directly substituted chromium atoms as spintronic device. Using density functional theory, we simulate a voltage bias across a constructed GNR in a device setup, where a…
Generating spintronic devices has been a goal for the nano-science. We have used density function theory to determine magnetic phases of single layer and bilayer lithium doped graphene nanoflakes. We have introduced graphene flakes as…
Reduced-density-matrix-functional theory is applied to open-shell systems. We introduce a spin-restricted formulation by appropriately expressing approximate correlation-energy functionals in terms of spin-dependent occupation numbers and…
Using first principles calculations, we studied a new class of graphdiyne nanoribbons (GDYNR) with open hexagonal rings on the edges.To avoid the effects from dangling bond, hydrogen or oxygen atoms were absorbed on the edges. There are two…
We analyze the collective mode spectrum of graphene nanoribbons within the random phase approximation. In the undoped case, only metallic armchair nanoribbons support a propagating plasmon mode. Landau damping of this mode is shown to be…
Spin-ordered electronic states in hydrogen-terminated zigzag nanographene give rise to magnetic quantum phenomena that have sparked renewed interest in carbon-based spintronics. Zigzag graphene nanoribbons (ZGNRs), quasi one-dimensional…
We have analyzed the symmetry properties and the ground state of an orbital Hubbard model with two orbital flavors, describing a partly filled spin-polarized $e_g$ band on a cubic lattice, as in ferromagnetic manganites. We demonstrate that…
Graphene nanoribbons with zigzag terminated edges have a magnetic ground state characterized by edge ferromagnetism and antiferromagnetic inter edge coupling. This broken symmetry state is degenerate in the spin orientation and we show…
The eigenmodes and the vibrational density of states of the ground state configuration of graphene clusters are calculated using atomistic simulations. The modified Brenner potential is used to describe the carbon-carbon interaction and…
Interplay between structure and function in atomically thin crystalline nanoribbons is sensitive to their conformations yet the ability to prescribe them is a formidable challenge. Here, we report a novel paradigm for controlled nucleation…
Zigzag edges of neutral armchair-oriented Graphene Nano-Ribbons show states strongly localized at those edges. They behave as free radicals that can capture electrons during processing, increasing ribbon's stability. Thus, charging and its…
Saturation magnetization values close to the bulk have been reported for coated magnetite nanoparticles with organic acids. The mechanism of this effect is not yet understood. Here we show that a previously proposed rationalization in Nano…
We investigate the ground-state property of an e_g-orbital Hubbard model at quarter filling on a zigzag chain by exploiting the density matrix renormalization group method. When two orbitals are degenerate, the zigzag chain is decoupled to…
We investigate the electronic structure of graphene on a series of 2D hexagonal nitride insulators hXN, X = B, Al, and Ga, with DFT calculations. A symmetry-based model Hamiltonian is employed to extract orbital parameters and spin-orbit…
We discuss the role of spin-flip scattering of electrons from the magnetized edges in graphene nanoribbons. The spin-flip scattering is associated with strong fluctuations of the magnetic moments at the edge. Using the Boltzmann equation…
The spin dependent charge transport in zigzag graphene nanoribbons (ZGNRs) has been investigated by the nonequilibrium Green's function method combined with the density functional theory at the local spin density approximation. The current…
A zigzag edge of a graphene nanoribbon supports localized zero modes, ignoring interactions. Based mainly on mean field arguments and numerical approaches, it has been suggested that interactions can produce a large magnetic moment on the…
We investigate the proximity spin-orbit and exchange couplings in ABA and ABC trilayer graphene encapsulated within monolayers of semiconducting transition-metal dichalcogenides and the ferromagnetic semiconductor Cr$_2$Ge$_2$Te$_6$.…
The ability to manufacture tailored graphene nanostructures is a key factor to fully exploit its enormous technological potential. We have investigated nanostructures created in graphene by swift heavy ion induced folding. For our…
The coupling of geometrical and electronic properties is a promising venue to engineer conduction properties in graphene. Confinement added to strain allows for interplay of different transport mechanisms with potential device applications.…