Related papers: Asymmetric graphene model applied to graphite-like…
Recent experiments indicate room-temperature ferromagnetism in graphite-like materials. This paper offers multiple spin state analysis applied to asymmetric graphene molecule to find out mechanism of ferromagnetic nature. First principle…
Recent experiments indicate room-temperature ferromagnetism in graphite like materials. This paper offers an multiple spin state analysis to find out the origine of ferromagnetism in case of nano meter size graphene molecule.First principle…
Room temperature ferromagnetic materials composed only by light elements like carbon, hydrogen and/or nitrogen, so called carbon magnet, are very attractive for creating new material categories both in science and industry. Recently several…
In order to explain room-temperature ferromagnetism of graphite-like materials, this paper offers a new magnetic counting rule of radical carbon zigzag edge nano graphene. Multiple spin state analysis based on a density function theory…
In order to study a magnetic principle of carbon based materials, multiple spin state of zigzag edge modified graphene molecules are analyzed by the first principle density functional theory to select suitable modification element. Radical…
We propose a class of graphene nanoribbons showing strong intrinsic ferromagnetic behavior due to their asymmetry. Such ribbons are based on a zig-zag edged backbone surmounted by a periodic, triangular notched region of variable size. The…
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…
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…
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 present a novel comprehensive first-principles theoretical study of the electronic properties and relative stabilities of edge-oxidized zigzag graphene nanoribbons. The oxidation schemes considered include hydroxyl, carboxyl, ether, and…
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…
Magnetic graphene-ribbon is a candidate for realizing future ultra high density 100 tera bit/inch2 class data storage media. In order to increase the saturation magnetization, first principles DFT analysis was done for Fe, Co, Ni-modified…
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…
The stability of graphene nanoribbons in the presence of typical atmospheric molecules is systematically investigated by means of density functional theory. We calculate the edge formation free energy of five different edge configurations…
We study theoretically many-body properties of magic-angle twisted bilayer graphene for different doping levels. Our investigation is focused on the emergence, stability, and manifestations of nematicity of the ordered low-temperature…
Graphene - a single atomic layer of graphite - is a recently-found two-dimensional form of carbon, which exhibits high crystal quality and ballistic electron transport at room temperature. Soft magnetic NiFe electrodes have been used to…
We determine the stability, the geometry, the electronic and magnetic structure of hydrogen-terminated graphene-nanoribbons edges as a function of the hydrogen content of the environment by means of density functional theory.…
Hydrogenated graphene, graphane, is studied on oxygen-terminated silicon dioxide substrate using ab initio calculations. A structure with hydrogenation only on one side of the graphene layer is found stable and its hydrogen configurations…
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…
The spin-polarized electronic structure and half-metallicity of zigzag graphene nanoribbons (ZGNRs) with asymmetric edge terminations are investigated by using first principles calculations. It is found that compared with symmetric…