Spin-charge-lattice coupling in YBaCuFeO5: Optical properties and first-principles calculations.

We combined spectroscopic ellipsometry, Raman scattering spectroscopy, and first-principles calculations to explore the optical properties of YBaCuFeO5 single crystals. Measuring the optical absorption spectrum of YBaCuFeO5 at room temperature revealed a direct optical band gap at approximately 1.41 eV and five bands near 1.69, 2.47, 3.16, 4.26, and 5.54 eV. Based on first-principles calculations, the observed optical excitations were appropriately assigned. Analysis of the temperature dependence of the band gap indicated anomalies in antiferromagnetic phase transition at 455 and 175 K. Additionally, a hardening in the frequency of the Eg phonon mode was observed at 175 K. The value of the spin-phonon coupling constant was 15.7 mRy/Å2. These results suggest a complex nature of spin-charge-lattice interactions in YBaCuFeO5.

Communication: Trapping a proton in argon: Spectroscopy and theory of the proton-bound argon dimer and its solvation.

Ion-molecule complexes of the form H+Arn are produced in pulsed-discharge supersonic expansions containing hydrogen and argon. These ions are analyzed and mass-selected in a reflectron spectrometer and studied with infrared laser photodissociation spectroscopy. Infrared spectra for the n = 3-7 complexes are characterized by a series of strong bands in the 900-2200 cm-1 region. Computational studies at the MP2/aug-cc-pVTZ level examine the structures, binding energies, and infrared spectra for these systems. The core ion responsible for the infrared bands is the proton-bound argon dimer, Ar-H+-Ar, which is progressively solvated by the excess argon. Anharmonic vibrational theory is able to reproduce the vibrational structure, identifying it as arising from the asymmetric proton stretch in combination with multiple quanta of the symmetric argon stretch. Successive addition of argon shifts the proton vibration to lower frequencies, as the charge is delocalized over more ligands. The Ar-H+-Ar core ion has a first solvation sphere of five argons.

Quantum-mechanical approach to predissociation of water dimers in the vibrational adiabatic representation: Importance of channel interactions.

The results of application of the quantum-mechanical adiabatic theory to vibrational predissociation (VPD) of water dimers, (H2O)2 and (D2O)2, are presented. We consider the VPD processes including the totally symmetric OH mode of the dimer and the bending mode of the fragment. The VPD in the adiabatic representation is induced by breakdown of the vibrational adiabatic approximation, and two types of nonadiabatic coupling matrix elements are involved: one provides the VPD induced by the low-frequency dissociation mode and the other provides the VPD through channel interactions induced by the low-frequency modes. The VPD rate constants were calculated using the Fermi golden rule expression. A closed form for the nonadiabatic transition matrix element between the discrete and continuum states was derived in the Morse potential model. All of the parameters used were obtained from the potential surfaces of the water dimers, which were calculated by the density functional theory procedures. The VPD rate constants for the two processes were calculated in the non-Condon scheme beyond the so-called Condon approximation. The channel interactions in and between the initial and final states were taken into account, and those are found to increase the VPD rates by 3(1) orders of magnitude for the VPD processes in (H2O)2 ((D2O)2). The fraction of the bending-excited donor fragments is larger than that of the bending-excited acceptor fragments. The results obtained by quantum-mechanical approach are compared with both experimental and quasi-classical trajectory calculation results.

The role of sp-hybridized atoms in carbon ferromagnetism: a spin-polarized density functional theory calculation.

We address the room-temperature (RT) carbon ferromagnetism by considering the magnetic states of low-dimensional carbons linked by sp-hybridized carbon atoms. Based on the spin-polarized density functional theory calculations, we find that the sp(*) orbitals of carbon atoms can bring magnetic moments into different carbon allotropes which may eventually give rise to the long-range ferromagnetic ordering at room temperature through an indirect carrier-mediated coupling mechanism. The fact that this indirect coupling is Fermi-level-dependent predicts that the individual magnetism of diverse carbon materials is governed by their chemical environments. This mechanism may help to illuminate the RT magnetic properties of carbon-based materials and to explore the new magnetic applications of carbon materials.

First-principles study of the magnetization of oxygen-depleted In(2)O(3)(001) surfaces.

The origin of the magnetism in some oxide-based diluted magnetic semiconductors is still a puzzle. In this work, significantly ferromagnetic states of the oxygen-depleted In(2)O(3)(001) surfaces are investigated on the basis of first-principles density functional calculations. Our results show that the perfect oxygen-depleted surfaces are nonmagnetic; however, the surface states become ferromagnetic with the appearance of vacancies on the most outward In sites. The origin of the surface state magnetization can be explained using the Stoner model, and the exchange coupling between surfaces In s-p hybridization orbitals implies a ferromagnetic ground state. Our investigation gives a reasonable explanation for the source of the magnetism in oxygen-depleted In(2)O(3) nanostructures observed in previous experiments.

High-potentiality preliminary selection criteria and transformation time-dependent factors analysis for establishing Epstein-Barr virus transformed human lymphoblastoid cell lines.

Infection of freshly isolated and cryopreserved lymphocytes with Epstein-Barr virus (EBV) leads to the establishment of human B lymphoblastoid cell lines (LCLs). Techniques for optimal infection of the lymphocytes are vital for the establishment of a human biobank. The present study found that more than half (58-86%) of such established LCLs had transport times of less than 48 h, cell densities exceeding 10(6) cells/ml and cell viabilities greater than 90%. After EBV infection, 3306 freshly isolated lymphocytes required 30.0 +/- 0.1 days to become LCLs. Conversely, 1210 cryopreserved lymphocytes required 36.2 +/- 0.4 days. Cell density and viability of the culture affected transformation time in freshly isolated lymphocytes. On the other hand, blood transport time, cryopreservation time and initial cell viability were major factors in cryopreserved specimens. These results contribute to general information concerning the establishment of a human biobank for EBV infected cells.

Characterization of an open reading frame involved in site-specific integration of filamentous phage Cf1t from Xanthomonas campestris pv. citri.

Cf1t is a single-stranded DNA filamentous phage; a 1.9-kb segment of DNA from Cf1t was found to be responsible for site-specific integration into Xanthomonas campestris pv. citri (XW47), in the absence of any Xanthomonas origin of replication. Deletion analysis and introduction of amber stop codons into this fragment from Cf1t revealed an open reading frame (ORF344) which was involved in the integration function. The predicted amino-acid sequence of ORF344 bears no homology with conserved sequences of the integrase family.

A long lytic cycle in filamentous phage Cf1tv infecting Xanthomonas campestris pv. citri.

In this study the lytic cycle of a filamentous phage is reported. Under normal laboratory cultivation conditions a virulent form could spontaneously and easily arise from a temperate phage. The virulent one could superinfect cells containing Cf1t lysogen. Therefore, we have named it Cf1tv. In a colony formation assay using cells from an infected culture, two types of colonies were observed, small and large. It could be proven that the formation of small colonies is the result of killing during Cf1tv infection. The number of small colony forming units (cfu) increased with infection time and reached a maximum at 16 h after infection, then dropped to the initial cell concentration at 28 h after infection; 28 h were required to kill all infected cells. Large colonies contained uninfected or phage-resistant cells, but no lysogenic cells. Bacterial death was further confirmed by a microculture assay. At 2 h after infection, normal-dividing cells (cfu giving large colonies) contained about 40% of Cf1tv-infected cells, then the percentage decreased with infection time. Slow-dividing cells (infected cfu giving small colonies) initially contained 55% of cells; this percentage increased slightly at 4 h after infection, then decreased at 8 h after infection. Non-dividing cells initially contained 5% of infected cells, then their numbers rapidly increased with time after infection. The cell division was seriously affected and finally stopped. During one-step growth, the latent period was 30 min and there was no burst; phages were released at 30 min after infection and the rate of release increased gradually with time after infection. Phage DNA integration into host chromosome could not be observed.

Salmonellae in Tan-Shui River (author's transl).

A total of 61 water samples collected from 10 stations along the Chilung River, Hsintien Chi, Ta-han River were examined for salmonellae from Sep. 1978 to July 1979. There were 227 Salmonella strains isolated. After biochemical test and serological identification, 31 serotypes were verified. They were classified into 12 groups: B, C1, C2, C3, D1, E1, E2, E4, F, G2, H and R. S. derby was isolated in the highest rate (27.75%) and was followed by S. kuru (11.89%), S. worthington (7.93%), S. cambridge (5.73%), S. panama (4.41%). Twenty-three serotypes were firstly recovered from Taiwan area.