Half-Metallic Silicon Nanowires: Multiple Surface Dangling Bonds and Nonmagnetic Doping

By means of first-principles density functional theory calculations, we find that hydrogen-passivated ultrathin silicon nanowires (SiNWs) along [100] direction with symmetrical multiple surface dangling bonds (SDBs) and boron doping can have a half-metallic ground state with 100% spin polarization, where the half-metallicity is shown quite robust against external electric fields. Under the circumstances with various SDBs, the H-passivated SiNWs can also be ferromagnetic or antiferromagnetic semiconductors. The present study not only offers a possible route to engineer half-metallic SiNWs without containing magnetic atoms but also sheds light on manipulating spin-dependent properties of nanowires through surface passivation.Comment: 4 pages, 5 figure

Crystalline and Electronic Structures of Molecular Solid C50_{50}Cl10% _{10}: First-Principles Calculation

A molecular solid C$_{50}$Cl$_{10}$ with possible crystalline structures, including the hexagonal-close-packed (hcp) phase, the face-centered cubic (fcc) phase, and a hexagonal monolayer, is predicted in terms of first-principles calculation within the density functional theory. The stable structures are determined from the total-energy calculations, where the hcp phase is uncovered more stable than the fcc phase and the hexagonal monolayer in energy per molecule. The energy bands and density of states for hcp and fcc C$_{50}$Cl$_{10}$ are presented. The results show that C$_{50}$Cl% $_{10}$ molecules can form either a hcp or fcc indirect-gap band insulator or an insulating hexagonal monolayer.Comment: 5 pages, 6 figure

T-Carbon: A Novel Carbon Allotrope

A structurally stable crystalline carbon allotrope is predicted by means of the first-principles calculations. This allotrope can be derived by substituting each atom in diamond with a carbon tetrahedron, and possesses the same space group Fd^1 3m as diamond, which is thus coined as T- carbon. The calculations on geometrical, vibrational and electronic properties reveal that T-carbon, with a considerable structural stability and a much lower density 1.50 g/cm3, is a semiconductor with a direct band gap about 3.0 eV, and has a Vickers hardness 61.1 GPa lower than diamond but comparable with cubic boron nitride. Such a form of carbon, once obtained, would have wide applications in photocatalysis, adsoption, hydrogen storage and aerospace materials

Robustness of Quantum Spin Hall Effect in an External Magnetic Field

The edge states in the quantum spin Hall effect are expected to be protected by time reversal symmetry. The experimental observation of the quantized conductance was reported in the InAs/GaSb quantum well {[}Du et al, arXiv:1306.1925{]}, up to a large magnetic field, which raises a question on the robustness of the edge states in the quantum spin Hall effect under time reversal symmetry breaking. Here we present a theoretical calculation on topological invariants for the Benevig-Hughes-Zhang model in an external magnetic field, and find that the quantum spin Hall effect retains robust up to a large magnetic field. The critical value of the magnetic field breaking the quantum spin Hall effect is dominantly determined by the band gap at the $\Gamma$ point instead of the indirect band gap between the conduction and valence bands. This illustrates that the quantum spin Hall effect could persist even under time reversal symmetry breaking.Comment: 9 pages, 5 figures, to appear in Phys. Rev.

Octagraphene as a Versatile Carbon Atomic Sheet for Novel Nanotubes, Unconventional Fullerenes and Hydrogen Storage

We study a versatile structurally favorable periodic $sp^2$-bonded carbon atomic planar sheet with $C_{4v}$ symmetry by means of the first-principles calculations. This carbon allotrope is composed of carbon octagons and squares with two bond lengths and is thus dubbed as octagraphene. It is a semimetal with the Fermi surface consisting of one hole and one electron pocket, whose low-energy physics can be well described by a tight-binding model of $\pi$-electrons. Its Young's modulus, breaking strength and Poisson's ratio are obtained to be 306 $N/m$, 34.4 $N/m$ and 0.13, respectively, which are close to those of graphene. The novel sawtooth and armchair carbon nanotubes as well as unconventional fullerenes can also be constructed from octagraphene. It is found that the Ti-absorbed octagraphene can be allowed for hydrogen storage with capacity around 7.76 wt%