Effects of the Spin-Orbit Coupling and the Superconductivity in simple-cubic alpha-Polonium

We have investigated the mechanism of stabilizing the simple-cubic (SC) structure in polonium (alpha- Po), based on the phonon dispersion calculations using the first-principles all-electron band method. We have demonstrated that the stable SC structure results from the suppression of the Peierls instability due to the strong spin-orbit coupling (SOC) in alpha-Po. Further, we have explored the possible superconductivity in alpha-Po, and predicted that it becomes a superconductor with Tc ~ 4 K. The transverse soft phonon mode at q ~ 2/3 R, which is greatly influenced by the SOC, plays an important role both in the structural stability and the superconductivity in alpha-Po. We have discussed effects of the SOC and the volume variation on the phonon dispersions and superconducting properties of alpha-Po.Comment: 5pages, 5figure

Pressure-induced Phonon Softenings and the Structural and Magnetic Transitions in CrO2_{2}

To investigate the pressure-induced structural transitions of chromium dioxide (CrO$_{2}$), phonon dispersions and total energy band structures are calculated as a function of pressure. The first structural transition has been confirmed at P$\approx$ 10 GPa from the ground state tetragonal CrO$_{2}$ (t-CrO$_{2}$) of rutile type to orthorhombic CrO$_{2}$ (o-CrO$_{2}$) of CaCl$_{2}$ type. The half-metallic property is found to be preserved in o-CrO$_{2}$. The softening of Raman-active B$_{1g}$ phonon mode, which is responsible for this structural transition, is demonstrated. The second structural transition is found to occur for P$\geq$ 61.1 GPa from ferromagnetic (FM) o-CrO$_{2}$ to nonmagnetic (NM) monoclinic CrO$_{2}$ (m-CrO$_{2}$) of MoO$_{2}$ type, which is related to the softening mode at {\bf q} = R(1/2,0,1/2). The third structural transition has been newly identified at P= 88.8 GPa from m-CrO$_{2}$ to cubic CrO$_{2}$ of CaF$_{2}$ type that is a FM insulator

Can Sodium Abundances of A-Type Stars Be Reliably Determined from Na I 5890/5896 Lines?

An extensive non-LTE abundance analysis based on Na I 5890/5896 doublet lines was carried out for a large unbiased sample of ~120 A-type main-sequence stars (including 23 Hyades stars) covering a wide v_e sin i range of ~10--300 km/s, with an aim to examine whether the Na abundances in such A dwarfs can be reliably established from these strong Na I D lines. The resulting abundances ([Na/H]_{58}), which were obtained by applying the T_eff-dependent microturbulent velocities of \xi ~2--4 km/s with a peak at T_eff ~ 8000 K (typical for A stars), turned out generally negative with a large diversity (from ~-1 to ~0), while showing a sign of v_e sin i-dependence (decreasing toward higher rotation). However, the reality of this apparently subsolar trend is very questionable, since these [Na/H]_{58} are systematically lower by ~0.3--0.6 dex than more reliable [Na/H]_{61} (derived from weak Na I 6154/6161 lines for sharp-line stars). Considering the large \xi-sensitivity of the abundances derived from these saturated Na I D lines, we regard that [Na/H]_{58} must have been erroneously underestimated, suspecting that the conventional \xi values are improperly too large at least for such strong high-forming Na I 5890/5896 lines, presumably due to the depth-dependence of \xi decreasing with height. The nature of atmospheric turbulent velocity field in mid-to-late A stars would have to be more investigated before we can determine reliable sodium abundances from these strong resonance D lines.Comment: 14 pages, 8 figures, accepted for publication in Publ. Astron. Soc. Japan, Vol. 61, No. 5 (2009

Correlation Assisted Phonon Softenings and the Mott-Peierls Transition in VO2_{2}

To explore the driving mechanisms of the metal-insulator transition (MIT) and the structural transition in VO2, we have investigated phonon dispersions of rutile VO2 (R-VO2) in the DFT and the DFT+U (U : Coulomb correlation) band calculations. We have found that the phonon softening instabilities occur in both cases, but the softened phonon mode only in the DFT+U describes properly both the MIT and the structural transition from R-VO2 to monoclinic VO2 (M1-VO2). This feature demonstrates that the Coulomb correlation effect plays an essential role of assisting the Peierls transition in R-VO2. We have also found from the phonon dispersion of M1-VO2 that M1 structure becomes unstable under high pressure. We have predicted a new phase of VO2 at high pressure that has a monoclinic CaCl2-type structure with metallic nature