Spin-polarization and ferromagnetism of graphitic carbon nitride materials

Polymeric graphitic carbon nitride materials have attracted increasing attention in recent years owning to their potential applications in energy conversion, environment protection, and so on. Here, from first-principles calculations, we report the electronic structure modification of graphitic carbon nitride (g-C3N4) in response to carbon doping. We showed that each dopant atom can induce a local magnetic moment of 1.0 μB in non-magnetic g-C3N4. At the doping concentration of 1/14, the local magnetic moments of the most stable doping configuration which has the dopant atom at the center of heptazine unit prefer to align in a parallel way leading to long-range ferromagnetic (FM) ordering. When the joint N atom is replaced by C atom, the system favors an antiferromagnetic (AFM) ordering at unstrained state, but can be tuned to ferromagnetism (FM) by applying biaxial tensile strain. More interestingly, the FM state of the strained system is half-metallic with abundant states at the Fermi level in one spin channel and a band gap of 1.82 eV in another spin channel. The Curie temperature (Tc) was also evaluated using a mean-field theory and Monte Carlo simulations within the Ising model. Such tunable electron spin-polarization and ferromagnetism are quite promising for the applications of graphitic carbon nitride in spintronics.

Mechanism of ferromagnetism in non-magnetic ion-doped zinc oxides

Zinc oxide (ZnO) that contains non-magnetic ionic dopants, such as nitrogen (N)-doped zinc oxide (ZnO:N), has been observed to exhibit ferromagnetism. Ferromagnetism is proposed to arise from the Coulomb excitation in the localized states that is induced by the oxygen vacancy, V O. A model based on the Coulomb excitation that is associated with the electron–phonon interaction theoretically explains the ferromagnetic mechanism of ZnO:N. This study reveals that the ferromagnetism will be induced by either deep localized states with a small V O concentration or shallow localized states with a high V O concentration. Additionally, electron–phonon coupling either suppresses the ferromagnetism that is induced by the deep donor states of V O or enhances the ferromagnetism that is induced by the shallow donor states of V O.

Defects induced ferromagnetism in plasma-enabled graphene nanopetals

Ferromagnetism in graphene is fascinating, but it is still a big challenge for practical applications due to the weak magnetization. In order to enhance the magnetization, here, we design plasma-enabled graphene nanopetals with ultra-long defective edges of up to 105 m/g, ultra-dense lattice vacancies, and hydrogen chemisorptions. The designed graphene nanopetals display robust ferromagnetism with large saturation magnetization of up to 2 emu/g at 5 K and 1.2 emu/g at room temperatures. This work identifies the plasma-enabled graphene nanopetals as a promising candidate for graphene-based magnetic devices.

Half metallicity in finite-length zigzag single walled carbon nanotube : A first-principle prediction

We predict here from first-principle calculations that finite-length (n,0) single walled carbon nanotubes (SWCNTs) with H-termination at the open ends displaying antiferromagnetic coupling when n is greater than 6. An opposite local gating effect of the spin states, i.e., half metallicity, is found under the influence of an external electric field along the direction of tube axis. Remarkably, boron doping of unpassivated SWCNTs at both zigzag edges is found to favor a ferromagnetic ground state, with the B-doped tubes displaying half-metallic behavior even in the absence of an electric field. Aside of the intrinsic interest of these results, an important avenue for development of CNT-based spintronic is suggested.

Electromagnetic propulsion and separation by chirality of nanoparticles in liquids

We introduce a new mechanism for the propulsion and separation by chirality of small ferromagnetic particles suspended in a liquid. Under the action of a uniform dc magnetic field H and an ac electric field E isomers with opposite chirality move in opposite directions. Such a mechanism could have a significant impact on a wide range of emerging technologies. The component of the chiral velocity that is odd in H is found to be proportional to the intrinsic orbital and spin angular momentum of the magnetized electrons. This effect arises because a ferromagnetic particle responds to the applied torque as a small gyroscope. © 2012 American Physical Society.

Effect of doping with Co and/or Cu on electronic structure and optical properties of ZnO

This paper reports on ab initio numerical simulations of the effect of Co and Cu dopings on the electronic structure and optical properties of ZnO, pursued to develop diluted magnetic semiconductors vitally needed for spintronic applications. The simulations are based upon the Perdew-Burke-Enzerh generalized gradient approximation on the density functional theory. It is revealed that the electrons with energies close to the Fermi level effectively transfer only between Cu and Co ions which substitute Zn atoms, and are located in the neighbor sites connected by an O ion. The simulation results are consistent with the experimental observations that addition of Cu helps achieve stable ferromagnetism of Co-doped ZnO. It is shown that simultaneous insertion of Co and Cu atoms leads to smaller energy band gap, redshift of the optical absorption edge, as well as significant changes in the reflectivity, dielectric function, refractive index, and electron energy loss function of ZnO as compared to the doping with either Co or Cu atoms. These highly unusual optical properties are explained in terms of the computed electronic structure and are promising for the development of the next-generation room-temperature ferromagnetic semiconductors for future spintronic devices on the existing semiconductor micromanufacturing platform.

Performance modulation of α-MnO2 nanowires by crystal facet engineering

Modulation of material physical and chemical properties through selective surface engineering is currently one of the most active research fields, aimed at optimizing functional performance for applications. The activity of exposed crystal planes determines the catalytic, sensory, photocatalytic, and electrochemical behavior of a material. In the research on nanomagnets, it opens up new perspectives in the fields of nanoelectronics, spintronics, and quantum computation. Herein, we demonstrate controllable magnetic modulation of α-MnO 2 nanowires, which displayed surface ferromagnetism or antiferromagnetism, depending on the exposed plane. First-principles density functional theory calculations confirm that both Mn- and O-terminated α-MnO2(1 1 0) surfaces exhibit ferromagnetic ordering. The investigation of surface-controlled magnetic particles will lead to significant progress in our fundamental understanding of functional aspects of magnetism on the nanoscale, facilitating rational design of nanomagnets. Moreover, we approved that the facet engineering pave the way on designing semiconductors possessing unique properties for novel energy applications, owing to that the bandgap and the electronic transport of the semiconductor can be tailored via exposed surface modulations.