The observed spiral structure of the Milky Way

The spiral structure of the Milky Way is not yet well determined. The keys to understanding this structure are to increase the number of reliable spiral tracers and to determine their distances as accurately as possible. HII regions, giant molecular clouds (GMCs), and 6.7-GHz methanol masers are closely related to high mass star formation, and hence they are excellent spiral tracers. We update the catalogs of Galactic HII regions, GMCs, and 6.7-GHz methanol masers, and then outline the spiral structure of the Milky Way. We collected data for more than 2500 known HII regions, 1300 GMCs, and 900 6.7-GHz methanol masers. If the photometric or trigonometric distance was not yet available, we determined the kinematic distance using a Galaxy rotation curve with the current IAU standard, $R_0$ = 8.5 kpc and $\Theta_0$ = 220 km s$^{-1}$, and the most recent updated values of $R_0$ = 8.3 kpc and $\Theta_0$ = 239 km s$^{-1}$, after we modified the velocities of tracers with the adopted solar motions. With the weight factors based on the excitation parameters of HII regions or the masses of GMCs, we get the distributions of these spiral tracers. The distribution of tracers shows at least four segments of arms in the first Galactic quadrant, and three segments in the fourth quadrant. The Perseus Arm and the Local Arm are also delineated by many bright HII regions. The arm segments traced by massive star forming regions and GMCs are able to match the HI arms in the outer Galaxy. We found that the models of three-arm and four-arm logarithmic spirals are able to connect most spiral tracers. A model of polynomial-logarithmic spirals is also proposed, which not only delineates the tracer distribution, but also matches the observed tangential directions.Comment: 22 Pages, 16 Figures, 7 Tables, updated to match the published versio

One-Dimensional Transition Metal-Benzene Sandwich Polymers: Possible Ideal Conductors for Spin Transport

We investigate the electronic and magnetic properties of the proposed one-dimensional transition metal (TM=Sc, Ti, V, Cr, and Mn)-benzene (Bz) sandwich polymers by means of density functional calculations. [V(Bz)]$_{\infty}$ is found to be a quasi-half-metallic ferromagnet and half-metallic ferromagnetism is predicted for [Mn(Bz)]$_{\infty}$. Moreover, we show that stretching the [TM(Bz)]$_{\infty}$ polymers could have dramatic effects on their electronic and magnetic properties. The elongated [V(Bz)]$_{\infty}$ displays half-metallic behavior, and [Mn(Bz)]$_{\infty}$ stretched to a certain degree becomes an antiferromagnetic insulator. The possibilities to stabilize the ferromagnetic order in [V(Bz)]$_{\infty}$ and [Mn(Bz)]$_{\infty}$ polymers at finite temperature are discussed. We suggest that the hexagonal bundles composed by these polymers might display intrachain ferromagnetic order at finite temperature by introducing interchain exchange coupling

Electronic, Mechanical, and Piezoelectric Properties of ZnO Nanowires

Hexagonal [0001] nonpassivated ZnO nanowires are studied with density functional calculations. The band gap and Young's modulus in nanowires which are larger than those in bulk ZnO increase along with the decrease of the radius of nanowires. We find ZnO nanowires have larger effective piezoelectric constant than bulk ZnO due to their free boundary. In addition, the effective piezoelectric constant in small ZnO nanowires doesn't depend monotonously on the radius due to two competitive effects: elongation of the nanowires and increase of the ratio of surface atoms

Linear scaling calculation of band edge states and doped semiconductors

Linear scaling methods provide total energy, but no energy levels and canonical wavefuctions. From the density matrix computed through the density matrix purification methods, we propose an order-N (O(N)) method for calculating both the energies and wavefuctions of band edge states, which are important for optical properties and chemical reactions. In addition, we also develop an O(N) algorithm to deal with doped semiconductors based on the O(N) method for band edge states calculation. We illustrate the O(N) behavior of the new method by applying it to boron nitride (BN) nanotubes and BN nanotubes with an adsorbed hydrogen atom. The band gap of various BN nanotubes are investigated systematicly and the acceptor levels of BN nanotubes with an isolated adsorbed H atom are computed. Our methods are simple, robust, and especially suited for the application in self-consistent field electronic structure theory

First principles lattice dynamics of NaCoO2_2

We report first principles linear response calculations on NaCoO$_2$. Phonon frequencies and eigenvectors are obtained throughout the Brillouin zone for two geometries with different Na site occupancies. While most of the phonon modes are found to be unsensitive to the Na site occupancy, there are two modes dominated by out-of-plane vibrations of Na giving very different frequencies for different geometries. One of these two modes, the A$_{2u}$ mode, is infrared-active, and can be used as a suitable sensor of Na distribution/ordering. The longitudinal-transverse splitting of the zone-center optical-mode frequencies, Born effective charges and the dielectric constants are also reported, showing considerable anisotropy. The calculated frequencies of Raman-active modes generally agree with the experimental values of corresponding Na de-intercalated and/or hydrated compounds, while it requires better experimental data to clarify the infrared-active mode frequencies.Comment: 12 pages, 2 figure