Related papers: Stable Spin State Analysis of Fe, Co, Ni-modified …
Magnetic properties and band characteristics of graphene-nano-ribbon (GNR) modified by Fe, Co, and Ni were analyzed by the first principles DFT calculation. Typical unit cell is [C32H2Fe1], [C32H2Co1] and [C32H2Ni1] respectively. The most…
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…
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…
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…
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…
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.…
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…
Several experiments have recently found room-temperature ferromagnetism in graphite-like carbon based materials. This paper offers a model explaining such ferromagnetism by using an asymmetric nano-graphene. Our first typical model is…
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…
A single-atom vacancy defect and its array in graphene and graphite were considered to be one candidate carrying the room-temperature ferromagnetism. Applying density functional theory to a single-atom vacancy in graphene-nano-ribbon (GNR),…
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…
We investigated the reduction of the spin stiffness and the appearance of the spiral spin density waves when the electric field is applied on the zigzag graphene nanoribbons for the ferromagnetic and antiferromagnetic edge states. For that…
One of the primary objectives in molecular nano-spintronics is to manipulate the spin states of organic molecules with a d-electron center, by suitable external means. In this letter, we demonstrate by first principles density functional…
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…
Graphitic nanostructures, e.g. carbon nanotubes (CNT) and graphene, have been proposed as ideal materials for spin conduction[1-7]; they have long electronic mean free paths[8] and small spin-orbit coupling[9], hence are expected to have…
We investigate the edge-state magnetism of graphene nanoribbons using projective quantum Monte Carlo simulations and a self-consistent mean-field approximation of the Hubbard model. The static magnetic correlations are found to be short…
We present a theoretical study using density functional calculations of the structural, electronic and magnetic properties of 3d transition metal, noble metal and Zn atoms interacting with carbon monovacancies in graphene. We pay special…
Tailor-made graphene nanostructures can exhibit symmetry-protected topological boundary states that host localized spin-$1/2$ moments. However, one frequently observes charge transfer on coinage metal substrates, which results in spinless…
Spin-hosting graphene nanostructures are promising metal-free systems for elementary quantum spintronic devices. Conventionally, spins are protected from quenching by electronic bandgaps, which also hinder electronic access to their quantum…
The instability of a free-standing one sided hydrogenated/fluorinated graphene nano-ribbon, i.e. graphone/fluorographene, is studied using ab-initio, semiempirical and large scale molecular dynamics simulations. Free standing semi-infinite…