相关论文: Stable antiferromagnetic graphone

While graphene is a semi-metal, recently synthesized hydrogenated graphene called graphane, turns out to be an insulator. We have probed the metal insulator Transition in graphene-graphane system within the framework of density functional…

Both single layer Ga2O3 (SLGO) and graphene are attractive due to their respective electronic and mechanical properties such as wide bandgap and high electrical conductivity. Bringing them together by using van der Waals force to form a…

The density functional theory (DFT) is used to investigate the mechanical properties of pure, fully hydrogenated, semi-hydrogenated, fully fluorinated, and semi-fluorinated germanene sheets, including Young's and bulk moduli, and plastic…

We study theoretically the physical properties of a magnetic impurity in graphene. Within the Anderson model for a very strong Coulomb interaction on the impurity, we start from the Slave-Boson method and introduce a topological picture…

We investigate the electronic and magnetic properties of graphene channels ($2$--$4$~nm wide) embedded within fluorographene, focusing on two distinct interfaces: the fully fluorinated $\alpha$ interface and the half-fluorinated $\beta$…

The paper discusses the influence of the external in-plane electric and magnetic field on the ground state spin phase diagram of selected monolayer graphene nanostructures. The calculations are performed for triangular graphene nanoflakes…

This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…

Ab-initio results for structural and electronic properties of NaCl-type FeN are presented in a framework of plane-wave and ultrasoft pseudopotentials. Competition among different magnetic ordering is examined. We find the ferromagnetic…

For the first time bis-functionalization of graphene employing two successive reduction and covalent bond formation steps are reported. Both bulk functionalization in solution and functionalization of individual sheets deposited on surfaces…

Antiferromagnets as active elements of spintronics can be faster than their ferromagnetic counterparts and more robust to magnetic noise. Owing to the strongly exchange-coupled magnetic sublattice structure, antiferromagnetic order…

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…

Zigzag graphene nanoribbons patterned on graphane are studied using spin-polarized ab initio calculations. We found that the electronic and magnetic properties of the graphene/graphane superlattice strongly depends on the degree of…

We present a theoretical study of the optical conductivity of graphene with magnetic and nonmagnetic adatoms. First, by introducing alternating potential in a pure graphene, we demonstrate a gap formation in the density of states and the…

Using density functional theory, we study the magnetic stability of the Ga$_{1-x}$Mn$_x$N alloy system. We show that unlike Ga$_{1-x}$Mn$_x$As, which shows only ferromagnetic (FM) phase, Ga$_{1-x}$Mn$_x$N can be stable in either FM or…

A new model for graphene, epitaxially grown on silicon carbide is proposed. Density functional theory modelling of epitaxial graphene functionalization by hydrogen, fluorine and phenyl groups has been performed with hydrogen and fluorine…

A two-field model provides an unifying framework for elasticity, lattice dynamics and electromechanical coupling in graphene and carbon nanotubes, describes optical phonons, nontrivial acoustic branches, strain-induced gap opening,…

While halogenation of graphene presents a fascinating avenue to the construction of a chemically and physically diverse class of systems, their application in photovoltaics has been hindered by often prohibitively large optical gaps. Herein…

Monatomic metal (e.g. silver) structures could form preferably at graphene edges. We explore their structural and electronic properties by performing density functional theory based first-principles calculations. The results show that…

Density functional theory has been applied to investigate the electronic structure and lattice stability of molybdenene monolayer in both its hexagonal and triclinic phases, within ultrasoft pseudopotential approach. In agreement with…

We present a density functional theory study of low density bromination of graphene and graphite, finding significantly different behaviour in these two materials. On graphene we find a new Br2 form where the molecule sits perpendicular to…