Related papers: Multiple spin state analysis applied to graphite-l…
A comprehensive first-principles theoretical study of the electronic properties and half-metallic nature of finite rectangular graphene nanoribbons is presented. We identify the bisanthrene isomer of the C28H14 molecule to be the smallest…
The emergence of bulk carbon ferromagnetism is long-expected over years. At nanoscale, carbon ferromagnetism was detected by analyzing the magnetic edge states via scanning tunneling microscopy(STM), and its origin can be explained by local…
We investigate the details of the electronic structure in the neighborhoods of a carbon atom vacancy in graphene by employing magnetization-constrained density-functional theory on periodic slabs, and spin-exact, multi-reference,…
We determine, by means of density functional theory, the stability and the structure of graphene nanoribbon (GNR) edges in presence of molecules such as oxygen, water, ammonia, and carbon dioxide. As in the case of hydrogen-terminated…
Magnetic graphene-ribbon is a candidate for realizing future ultra high density 100 tera bit/inch2 class data storage media. Multiple spin state analysis was done based on the density function theory. A typical model was a super cell…
The flat band of edge states which occur in the simple tight-binding lattice model of graphene with a zig-zag edge have long been conjectured to take up a ferromagnetic configuration. In this work we demonstrate that, for a large class of…
Realizing controllable room-temperature ferromagnetism in carbon-based materials is one of recent prospects. The magnetism in graphene nanostructures reported previously is mostly formed near the vacancies, zigzag edges, or impurities by…
Magnetic order emerging in otherwise non-magnetic materials as carbon is a paradigmatic example of a novel type of s-p electron magnetism predicted to be of exceptional high-temperature stability. It has been demonstrated that atomic scale…
Theoretical study of graphite (graphene) edge is done. The most stable edge orientation is calculated to be a zigzag [110] edge. Possible applications of the result to the formation of different graphitic structures are discussed.
We study ferromagnetism and its stability in twisted bilayer graphene. We work with a Hubbard-like interaction that corresponds to the screened Coulomb interaction in a well-defined limit where the Thomas-Fermi screening length…
By using the density functional theory (DFT) combined with the molecular dynamics (MD) simulations, structural and electronic properties of mono-vacancy (MV) defect in M\"obius strip formed from graphene are investigated. Two kinds of MV…
The spin dynamics of a single bi-layer ferromagnetic model, as proposed for a manganite system $La_{1.2}Sr_{1.8}Mn_{2}O_{7}$ as an approximate minimal model, is studied both below and above the bulk magnetic transition temperature using the…
We have studied zigzag and armchair graphene nano ribbons (GNRs), described by the Hubbard Hamiltonian using quantum many body configuration interaction methods. Due to finite termination, we find that the bipartite nature of the graphene…
Void defect is a possible origin of ferromagnetic like feature of pure carbon material. Applying density functional theory to void defect induced graphene nano ribbon (GNR), a detailed relationship between multiple spin state and structure…
Graphene-nano-ribbon (GNR) is very attractive for ultra-high density spintronics devices. For checking a capability of self-induced ferromagnetic order, Fe- and FeO-modified GNR were analyzed based on the density functional theory. Model…
Graphene can develop large magnetic moments in custom crafted open-shell nanostructures such as triangulene, a triangular piece of graphene with zigzag edges. Current methods of engineering graphene nano-systems on surfaces succeeded in…
We combine experimental observations by scanning tunneling microscopy (STM) and density functional theory (DFT) to reveal the most stable edge structures of graphene on Ni(111) as well as the role of stacking-driven activation and…
The NMR relaxation rate and the static spin susceptibility in graphene are studied within a tight-binding description. At half filling, the NMR relaxation rate follows a power law as $T^2$ on the particle-hole symmetric side, while with a…
Theoretical calculations, based on hybrid exchange density functional theory, are used to show that in graphene a periodic array of defects generates a ferromagnetic ground state at room temperature for unexpectedly large defect…
Graphene, one of the strongest materials ever discovered, triggered the exploration of many 2D materials in the last decade. However, the successful synthesis of a stable nanomaterial requires a rudimentary understanding of the relationship…