Submillimeter, millimeter, and microwave spectral line catalogue

A computer accessible catalogue of submillimeter, millimeter, and microwave spectral lines in the frequency range between O and 3000 GHz (such as; wavelengths longer than 100 m) is discussed. The catalogue was used as a planning guide and as an aid in the identification and analysis of observed spectral lines. The information listed for each spectral line includes the frequency and its estimated error, the intensity, lower state energy, and quantum number assignment. The catalogue was constructed by using theoretical least squares fits of published spectral lines to accepted molecular models. The associated predictions and their estimated errors are based upon the resultant fitted parameters and their covariances

Crystal Symmetry, Electron-Phonon Coupling, and Superconducting Tendencies in Li2_2Pd3_3B and Li2_2Pt3_3B

After theoretical determination of the internal structural coordinates in Li$_2$Pd$_3$B, we calculate and analyze its electronic structure and obtain the frequencies of the two $A_g$ phonons (40.6 meV for nearly pure Li mode, 13.0 meV for the strongly mixed Pd-Li mode). Pd can be ascribed a $4d^{10}$ configuration, but strong 4d character remains up to the Fermi level. Small regions of flat bands occur at -70 meV at both the $\Gamma$ and X points. Comparison of the Fermi level density of states to the linear specific heat coefficient gives a dynamic mass enhancement of $\lambda$ = 0.75. Rough Fermi surface averages of the deformation potentials $D$ of individual Pd and Li displacements are obtained. While is small, ~ 1.15 eV/\AA is sizable, and a plausible case exists for its superconductivity at 8 K being driven primarily by coupling to Pd vibrations. The larger d bandwidth in Li$_2$Pt$_3$B leads to important differences in the bands near the Fermi surface. The effect on the band structure of spin-orbit coupling plus lack of inversion is striking, and is much larger in the Pt compound.Comment: 8 pages and 8embedded figures, to be appeared in PR

Half Semimetallic Antiferromagnetism in the Sr2_2CrTO6_6 System, T=Os, Ru

Double perovskite Sr$_2$CrOsO$_6$ is (or is very close to) a realization of a spin-asymmetric semimetallic compensated ferrimagnet, according to first principles calculations. This type of near-half metallic antiferromagnet is an unusual occurrence, and more so in this compound because the zero gap is accidental rather than being symmetry determined. The large spin-orbit coupling (SOC) of osmium upsets the spin balance (no net spin moment without SOC): it reduces the Os spin moment by 0.27 $\mu_B$ and induces an Os orbital moment of 0.17 $\mu_B$ in the opposite direction. The effects combine (with small oxygen contributions) to give a net total moment of 0.54 $\mu_B$ per cell in \scoo, reflecting a large impact of SOC in this compound. This value is in moderately good agreement with the measured saturation moment of 0.75 $\mu_B$. The value of the net moment on the Os ion obtained from neutron diffraction (0.73 $\mu_B$ at low temperature) differs from the calculated value (1.14 $\mu_B$). Rather surprisingly, in isovalent Sr$_2$CrRuO$_6$ the smaller SOC-induced spin changes and orbital moments (mostly on Ru) almost exactly cancel. This makes Sr$_2$CrRuO$_6$ a "half (semi)metallic antiferromagnet" (practically vanishing net total moment) even when SOC is included, with the metallic channel being a small-band-overlap semimetal. Fixed spin moment (FSM) calculations are presented for each compound, illustrating how they provide different information than in the case of a nonmagnetic material. These FSM results indicate that the Cr moment is an order of magnitude stiffer against longitudinal fluctuations than is the Os moment.Comment: 6 page

Submillimeter, millimeter, and microwave spectral line catalogue

This report describes a computer accessible catalogue of submillimeter, millimeter, and microwave spectral lines in the frequency range between 0 and 10000 GHz (i.e., wavelengths longer than 30 micrometers). The catalogue can be used as a planning guide or as an aid in the identification and analysis of observed spectral lines. The information listed for each spectral line includes the frequency and its estimated error, the intensity, lower state energy, and quantum number assignment. The catalogue has been constructed using theoretical least squares fits of published spectral lines to accepted molecular models. The associated predictions and their estimated errors are based upon the resultant fitted parameters and their covariances. Future versions of this catalogue will add more atoms and molecules and update the present listings (151 species) as new data appear. The catalogue is available from the authors as a magnetic tape recorded in card images and as a set of microfiche records

Submillimeter, millimeter, and microwave spectral line catalogue

A computer accessible catalogue of submillimeter, millimeter and microwave spectral lines in the frequency range between 0 and 3000 GHZ (i.e., wavelengths longer than 100 mu m) is presented which can be used a planning guide or as an aid in the identification and analysis of observed spectral lines. The information listed for each spectral line includes the frequency and its estimated error, the intensity, lower state energy, and quantum number assignment. The catalogue was constructed by using theoretical least squares fits of published spectral lines to accepted molecular models. The associated predictions and their estimated errors are based upon the resultant fitted parameters and their covariances. Future versions of this catalogue will add more atoms and molecules and update the present listings (133 species) as new data appear. The catalogue is available as a magnetic tape recorded in card images and as a set of microfiche records

Nax_xCoO2_2 in the x -> 0 Regime: Coupling of Structure and Correlation effects

The study of the strength of correlations in Na$_x$CoO$_2$ is extended to the x=0 end of the phase diagram where Mott insulating behavior has been widely anticipated. Inclusion of correlation as modeled by the LDA+U approach leads to a Mott transition in the $a_g$ subband if U is no less than U$_c$=2.5 eV. Thus U smaller than U$_c$ is required to model the metallic, nonmagnetic CoO$_2$ compound reported by Tarascon and coworkers. The orbital-selective Mott transition of the $a_g$ state, which is essentially degenerate with the $e'_{g}$ states, occurs because of the slightly wider bandwidth of the $a_g$ bands. The metal-insulator transition is found to be strongly coupled to the Co-O bond length, due to associated changes in the $t_{2g}$ bandwidth, but the largest effects occur only at a reduced oxygen height that lies below the equilibrium position.Comment: 8 pages with 9 embedded figure

Half metallic digital ferromagnetic heterostructure composed of a δ\delta-doped layer of Mn in Si

We propose and investigate the properties of a digital ferromagnetic heterostructure (DFH) consisting of a $\delta$-doped layer of Mn in Si, using \textit{ab initio} electronic-structure methods. We find that (i) ferromagnetic order of the Mn layer is energetically favorable relative to antiferromagnetic, and (ii) the heterostructure is a two-dimensional half metallic system. The metallic behavior is contributed by three majority-spin bands originating from hybridized Mn-$d$ and nearest-neighbor Si-$p$ states, and the corresponding carriers are responsible for the ferromagnetic order in the Mn layer. The minority-spin channel has a calculated semiconducting gap of 0.25 eV. Analysis of the total and partial densities of states, band structure, Fermi surfaces and associated charge density reveals the marked two-dimensional nature of the half metallicity. The band lineup is found to be favorable for retaining the half metal character to near the Curie temperature ($T_{C}$). Being Si based and possibly having a high $T_{C}$ as suggested by an experiment on dilutely doped Mn in Si, the heterostructure may be of special interest for integration into mature Si technologies for spintronic applications.Comment: 4 pages, 4 figures, Revised version, to appear in Phys. Rev. Let