Characterization of halogen-bridged binuclear metal complexes as hybridized two-band materials

We study the electronic structure of halogen-bridged binuclear metal (MMX) complexes with a two-band Peierls-Hubbard model. Based on a symmetry argument, various density-wave states are derived and characterized. The ground-state phase diagram is drawn within the Hartree-Fock approximation, while the thermal behavior is investigated using a quantum Monte Carlo method. All the calculations conclude that a typical MMX compound Pt_2(CH_3CS_2)_4I should indeed be regarded as a d-p-hybridized two-band material, where the oxidation of the halogen ions must be observed even in the ground state, whereas another MMX family (NH_4)_4[Pt_2(P_2O_5H_2)_4X] may be treated as single-band materials.Comment: 16 pages, 11 figures embedded, to be published in Phys. Rev.

Competing Ground States of the New Class of Halogen-Bridged Metal Complexes

Based on a symmetry argument, we study the ground-state properties of halogen-bridged binuclear metal chain complexes. We systematically derive commensurate density-wave solutions from a relevant two-band Peierls-Hubbard model and numerically draw the the ground-state phase diagram as a function of electron-electron correlations, electron-phonon interactions, and doping concentration within the Hartree-Fock approximation. The competition between two types of charge-density-wave states, which has recently been reported experimentally, is indeed demonstrated.Comment: 4 pages, 5 figures embedded, to appear in J. Phys. Soc. Jp

Simultaneous ground-based and satellite observations of natural VLF waves in Antarctica: A case study of downward ionospheric penetration of whistler-mode waves

AbstractTo investigate downward ionospheric-penetration characteristics of VLF (several hundred Hz to 17.8 kHz) whistler-mode waves, we conducted simultaneous observations (in 2006) of natural VLF waves using both ground stations in Antarctica and the Japanese Akebono satellite. The ground-based and satellite observations included an interesting event for which both observed similar VLF waves. In this study, we theoretically calculate down-going whistler-mode wave propagation based on ground-satellite observations using the full-wave analysis. In a case study, the observed wave-normal angles were approximately 140–160 degrees for a dayside chorus event on 15 March 2006. The theoretical calculation showed that the wave-normal angles for ionospheric penetration should be around 155.6 degrees, with its angular width of approximately 2 degrees. Moreover, the wave-energy loss due to ionospheric penetration is estimated at 20.4 dB based on our theoretical calculation, in accordance with the observed 17–19 dB

ASCA Observations of the Supernova Remnant IC 443: Thermal Structure and Detection of Overionized Plasma

We present the results of X-ray spatial and spectral studies of the ``mixed-morphology'' supernova remnant IC 443 using ASCA. IC 443 has a center-filled image in X-ray band, contrasting with the shell-like appearance in radio and optical bands. The overall X-ray emission is thermal, not from a synchrotron nebula. ASCA observed IC 443 three times, covering the whole remnant. From the image analysis, we found that the softness-ratio map reveals a shell-like structure. At the same time, its spectra require two (1.0 keV and 0.2 keV) plasma components; the emission of the 0.2 keV plasma is stronger in the region near the shell than the center. These results can be explained by a simple model that IC 443 has a hot (1.0 keV) interior surrounded by a cool (0.2 keV) outer shell. From the emission measures, we infer that the 0.2 keV plasma is denser than the 1.0 keV plasma, suggesting pressure equilibrium between the two. In addition, we found that the ionization temperature of sulfur, obtained from H-like K$\alpha$ to He-like K$\alpha$ intensity ratio, is 1.5 keV, significantly higher than the gas temperature of 1.0 keV suggested from the continuum spectrum. The same can be concluded for silicon. Neither an additional, hotter plasma component nor a multi-temperature plasma successfully accounts for this ratio, and we conclude that the 1.0 keV plasma is overionized. This is the first time that overionized gas has been detected in a SNR. For the gas to become overionized in the absence of a photoionizing flux, it must cool faster than the ions recombine. Thermal conduction from the 1.0 keV plasma to the 0.2 keV one could cause the 1.0 keV plasma to become overionized, which is plausible within an old (3$\times10^4$ yr) SNR.Comment: 11 pages, 15 figures, 2 tables, accepted for publication in The Astrophysical Journa

Polar type density of states in non-unitary odd-parity superconducting states of gap with point nodes

It is shown that the density of states (DOS) proportional to the excitation energy, the so-called polar like DOS, can arise in the odd-parity states with the superconducting gap vanishing at points even if the spin-orbit interaction for Cooper pairing is strong enough. Such gap stuructures are realized in the non-unitary states, F_{1u}(1,i,0), F_{1u}(1,varepsilon,varepsilon^{2}), and F_{2u}(1,i,0), classified by Volovik and Gorkov, Sov. Phys.-JETP Vol.61 (1985) 843. This is due to the fact that the gap vanishes in quadratic manner around the point on the Fermi surface. It is also shown that the region of quadratic energy dependence of DOS, in the state F_{2u}(1,varepsilon,varepsilon^{2}), is restricted in very small energy region making it difficult to distinguish from the polar-like DOS.Comment: 5 pages, 3 figures, submitted to J. Phys.: Condens. Matter Lette

Krylov Subspace Method for Molecular Dynamics Simulation based on Large-Scale Electronic Structure Theory

For large scale electronic structure calculation, the Krylov subspace method is introduced to calculate the one-body density matrix instead of the eigenstates of given Hamiltonian. This method provides an efficient way to extract the essential character of the Hamiltonian within a limited number of basis set. Its validation is confirmed by the convergence property of the density matrix within the subspace. The following quantities are calculated; energy, force, density of states, and energy spectrum. Molecular dynamics simulation of Si(001) surface reconstruction is examined as an example, and the results reproduce the mechanism of asymmetric surface dimer.Comment: 7 pages, 3 figures; corrected typos; to be published in Journal of the Phys. Soc. of Japa

Possible Triplet Electron Pairing and an Anisotropic Spin Susceptibility in Organic Superconductors (TMTSF)_2 X

We argue that (TMTSF)_2 PF_6 compound under pressure is likely a triplet superconductor with a vector order parameter d(k) \equiv (d_a(k) \neq 0, d_c(k) = ?, d_{b'}(k) = 0); |d_a(k)| > |d_c(k)|. It corresponds to an anisotropic spin susceptibility at T=0: \chi_{b'} = \chi_0, \chi_a \ll \chi_0, where \chi_0 is its value in a metallic phase. [The spin quantization axis, z, is parallel to a so-called b'-axis]. We show that the suggested order parameter explains why the upper critical field along the b'-axis exceeds all paramagnetic limiting fields, including that for a nonuniform superconducting state, whereas the upper critical field along the a-axis (a \perp b') is limited by the Pauli paramagnetic effects [I. J. Lee, M. J. Naughton, G. M. Danner and P. M. Chaikin, Phys. Rev. Lett. 78, 3555 (1997)]. The triplet order parameter is in agreement with the recent Knight shift measurements by I. J. Lee et al. as well as with the early results on a destruction of superconductivity by nonmagnetic impurities and on the absence of the Hebel-Slichter peak in the NMR relaxation rate.Comment: 4 pages, 1 eps figur

Structural stability and energetics of single-walled carbon nanotubes under uniaxial strain

A (10x10) single-walled carbon nanotube consisting of 400 atoms with 20 layers is simulated under tensile loading using our developed O(N) parallel tight-binding molecular-dynamics algorithms. It is observed that the simulated carbon nanotube is able to carry the strain up to 122% of the relaxed tube length in elongation and up to 93% for compression. Young s modulus, tensile strength, and the Poisson ratio are calculated and the values found are 0.311 TPa, 4.92 GPa, and 0.287, respectively. The stress-strain curve is obtained. The elastic limit is observed at a strain rate of 0.09 while the breaking point is at 0.23. The frequency of vibration for the pristine (10x10) carbon nanotube in the radial direction is 4.71x10^3 GHz and it is sensitive to the strain rate.Comment: 11 pages, 8 figure