Lattice Distortion and Magnetism of 3d-t2gt_{2g} Perovskite Oxides

Several puzzling aspects of interplay of the experimental lattice distortion and the the magnetic properties of four narrow $t_{2g}$-band perovskite oxides (YTiO$_3$, LaTiO$_3$, YVO$_3$, and LaVO$_3$) are clarified using results of first-principles electronic structure calculations. First, we derive parameters of the effective Hubbard-type Hamiltonian for the isolated $t_{2g}$ bands using newly developed downfolding method for the kinetic-energy part and a hybrid approach, based on the combination of the random-phase approximation and the constraint local-density approximation, for the screened Coulomb interaction part. Then, we solve the obtained Hamiltonian using a number of techniques, including the mean-field Hartree-Fock (HF) approximation, the second-order perturbation theory for the correlation energy, and a variational superexchange theory. Even though the crystal-field splitting is not particularly large to quench the orbital degrees of freedom, the crystal distortion imposes a severe constraint on the form of the possible orbital states, which favor the formation of the experimentally observed magnetic structures in YTiO$_3$, YVO_, and LaVO$_3$ even at the HF level. Beyond the HF approximation, the correlations effects systematically improve the agreement with the experimental data. Using the same type of approximations we could not reproduce the correct magnetic ground state of LaTiO$_3$. However, we expect that the situation may change by systematically improving the level of approximations for dealing with the correlation effects.Comment: 30 pages, 17 figures, 8 tables, high-quality figures are available via e-mai

Surface quality studies of high Tc_{c} superconductors of the Hg , Tl and Hgx_{x}Tl1−x_{1-x}-families: RBS and resonant C and O backscattering studies

The composition, crystallinity, uniformity, purity, and thermal stability of cuprate superconductors have been studied by Rutherford backscattering and channeling spectrometry, and 3.045 MeV He$^{+}$ oxygen non-Rutherford resonant scattering. Further experiments have been performed with 1.75 MeV H$^{+}$carbon non-Rutherford resonant scattering. Three sets of samples were studied : HgBa$_{2}$CuO$_{(4+\delta)}$ (Hg1201), Hg$_{x}$T1$_{1-x}$Ba$_{2}$Ca$_{2}$Cu$_{3}$O$_{(2n+\delta)}$ (Hg,T1-1223) and T1$_{1.85}$Ba$_{2}$CuO$_{6}$/LaA10$_{3}$ (T1-2201), either in bulk or as an epitaxial thin film. It was observed that the superconductors exhibit a metal deficiency near the surface, which is largely compensated by excess oxygen. Moreover, the samples are significantly contaminated with carbon within the probing region of the H$^+$ beam. The thermal stability and surface degradation were studied in both oxidizing ambient and vacuum. As a general trend, the heavy metal deficiency — and consequently the compensating oxygen excess — is enhanced as the temperature increases

Superconductivity in Pseudo-Binary Silicide SrNixSi2-x with AlB2-Type Structure

We demonstrate the emergence of superconductivity in pseudo-binary silicide SrNixSi2-x. The compound exhibits a structural phase transition from the cubic SrSi2-type structure (P4132) to the hexagonal AlB2-type structure (P6/mmm) upon substituting Ni for Si at approximately x = 0.1. The hexagonal structure is stabilized in the range of 0.1 < x < 0.7. The superconducting phase appears in the vicinity of the structural phase boundary. Ni acts as a nonmagnetic dopant, as confirmed by the Pauli paramagnetic behavior.Comment: 12 pages, 5 figure

Theoretical evidences for enhanced superconducting transition temperature of CaSi2_2 in a high-pressure AlB2_2 phase

By means of first-principles calculations, we studied stable lattice structures and estimated superconducting transition temperature of CaSi$_2$ at high pressure. Our simulation showed stability of the AlB$_2$ structure in a pressure range above 17 GPa. In this structure, doubly degenerated optical phonon modes, in which the neighboring silicon atoms oscillate alternately in a silicon plane, show prominently strong interaction with the conduction electrons. In addition there exists a softened optical mode (out-of-plan motion of silicon atoms), whose strength of the electron-phonon interaction is nearly the same as the above mode. The density of states at the Fermi level in the AlB$_2$ structure is higher than that in the trigonal structure. These findings and the estimation of the transition temperature strongly suggest that higher $T_{\rm c}$ is expected in the AlB$_2$ structure than the trigonal structures which are known so far.Comment: 6 pages and 11 figure

Molecular Control of the Catalytic Properties of Rhodium Nanoparticles in Supported Ionic Liquid Phase (SILP) Systems

Rhodium nanoparticles (NPs) immobilized on imidazolium-based supported ionic liquid phases (Rh@SILP) act as effective catalysts for the hydrogenation of biomass-derived furfuralacetone. The structure of ionic liquid-type (IL) molecular modifiers was systematically varied regarding spacer, side chain, and anion to assess the influence on the NP synthesis and their catalytic properties. Well-dispersed Rh NPs with diameters in the range of 0.6–2.0 nm were formed on all SILP materials, whereby the actual size was dependent significantly on the IL structure. The resulting variations in catalytic activity for hydrogenation of the C═O moiety in furfuralacetone allowed control of the product selectivity to obtain either the saturated alcohol or the ketone in high yield. Experiments conducted under batch and continuous flow conditions demonstrated that Rh NPs immobilized on SILPs with suitable IL structures are more active and much more stable than Rh@SiO2 catalyst synthesized on unmodified silica

Estimates of electronic interaction parameters for LaMMO3_3 compounds (MM=Ti-Ni) from ab-initio approaches

We have analyzed the ab-initio local density approximation band structure calculations for the family of perovskite oxides, La$M$O$_3$ with $M$=Ti-Ni within a parametrized nearest neighbor tight-binding model and extracted various interaction strengths. We study the systematics in these interaction parameters across the transition metal series and discuss the relevance of these in a many-body description of these oxides. The results obtained here compare well with estimates of these parameters obtained via analysis of electron spectroscopic results in conjunction with the Anderson impurity model. The dependence of the hopping interaction strength, t, is found to be approximately $r^{-3}$.Comment: 18 pages; 1 tex file+9 postscript files (appeared in Phys Rev B Oct 15,1996

Geology of the Dhaulagiri-Annapurna-Manaslu Himalaya, Western Region, Nepal. 1:200,000

Geological mapping of mountains belts is fundamental to understanding their structure and evolution. Here, a 1:200,000 scale geological map of the central Himalaya of Western Region, Nepal is presented. This map represents a compilation of previously published maps, integrated with new geological field data. The wide spatial coverage of the map and the accompanying cross sections reveal the detailed structure of the Dhaulagiri-Annapurna-Manaslu Himalaya. The addition of modern topographic and infrastructure data makes this map suitable for navigation through the region

Pressure Effects and Large Polarons in Layered MgB_2 Superconductor

We consider the dependence of the MgB_2 superconducting critical temperature on the pressure. Our model exploits the influence of the large polarons on the band structure of the layered MgB_2 superconductor. Namely, the hole Pekar-Froehlich polarons form quasi two-dimensional potential wells in the boron plane which shift the positions of the sigma- and pi-bands. This energy shift depends on the pressure and the Cooper pairing of the correlated sigma-electrons happens inside polaron wells. The results obtained are as follows: dT_c/dp = -\alpha (5.2 \pm 0.9) K/GPa or dT_c/dp = -\alpha (6.9\pm 1.1) K/GPa for a different choice of the Grueneisen parameter. Being compared with known experimental data they give us a resonable interval for the value of the Froehlich electron-phonon coupling constant: \alpha = 0.15 - 0.45.Comment: 6 pages, 1 fig, LaTeX, subm. to Phys. Rev.

Sleep deprivation and Modafinil affect cortical sources of resting state electroencephalographic rhythms in healthy young adults

Objective: It has been reported that sleep deprivation affects the neurophysiological mechanisms underpinning the vigilance. Here, we tested the following hypotheses in the PharmaCog project (www.pharmacog.org): (i) sleep deprivation may alter posterior cortical delta and alpha sources of resting state eyes-closed electroencephalographic (rsEEG) rhythms in healthy young adults; (ii) after the sleep deprivation, a vigilance enhancer may recover those rsEEG source markers. Methods: rsEEG data were recorded in 36 healthy young adults before (Pre-sleep deprivation) and after (Post-sleep deprivation) one night of sleep deprivation. In the Post-sleep deprivation, these data were collected after a single dose of PLACEBO or MODAFINIL. rsEEG cortical sources were estimated by eLORETA freeware. Results: In the PLACEBO condition, the sleep deprivation induced an increase and a decrease in posterior delta (2–4 Hz) and alpha (8–13 Hz) source activities, respectively. In the MODAFINIL condition, the vigilance enhancer partially recovered those source activities. Conclusions: The present results suggest that posterior delta and alpha source activities may be both related to the regulation of human brain arousal and vigilance in quiet wakefulness. Significance: Future research in healthy young adults may use this methodology to preselect new symptomatic drug candidates designed to normalize brain arousal and vigilance in seniors with dementia

C-axis lattice dynamics in Bi-based cuprate superconductors

We present results of a systematic study of the c axis lattice dynamics in single layer Bi2Sr2CuO6 (Bi2201), bilayer Bi2Sr2CaCu2O8 (Bi2212) and trilayer Bi2Sr2Ca2Cu3O10 (Bi2223) cuprate superconductors. Our study is based on both experimental data obtained by spectral ellipsometry on single crystals and theoretical calculations. The calculations are carried out within the framework of a classical shell model, which includes long-range Coulomb interactions and short-range interactions of the Buckingham form in a system of polarizable ions. Using the same set of the shell model parameters for Bi2201, Bi2212 and Bi2223, we calculate the frequencies of the Brillouin-zone center phonon modes of A2u symmetry and suggest the phonon mode eigenvector patterns. We achieve good agreement between the calculated A2u eigenfrequencies and the experimental values of the c axis TO phonon frequencies which allows us to make a reliable phonon mode assignment for all three Bi-based cuprate superconductors. We also present the results of our shell model calculations for the Gamma-point A1g symmetry modes in Bi2201, Bi2212 and Bi2223 and suggest an assignment that is based on the published experimental Raman spectra. The superconductivity-induced phonon anomalies recently observed in the c axis infrared and resonant Raman scattering spectra in trilayer Bi2223 are consistently explained with the suggested assignment.Comment: 29 pages, 13 figure