Materials Literature
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A detailed analysis of the crystal structure in $R\mathrm{Ti}{\mathrm{O}}_{3}$ with $R=\mathrm{La}$, Nd, Sm, Gd, and Y reveals an intrinsic coupling between orbital degrees of freedom and the lattice which cannot be fully attributed to the structural deformation arising from bond-length mismatch. The $\mathrm{Ti}{\mat…
Enzymatic digestion is proposed as a method for concentrating gold nanoparticles produced in plants. The mild conditions of digestion are used in order to avoid an increase in the gold particle size, which would occur with a high-temperature process, so that material suitable for catalysis may be produced. Gold nanopa…
According to a recent proposal [S. Takayama et al., Appl. Phys. Lett. 87, 061107 (2005)], the triangular lattice of triangular air holes may allow to achieve a complete photonic band gap in two-dimensional photonic crystal slabs. In this work we present a systematic theoretical study of this photonic lattice in a high…
The exchange bias (EB) in LaMn_{0.7}Fe_{0.3}O_3 is observed by the negative shift and training effect of the hysteresis loops, while the sample was cooled in external magnetic field. The analysis of cooling field dependence of EB gives the size of the ferromagnetic (FM) cluster ~ 25 Angstrom, where the magnetic anisot…
The macromechanical properties of purely bundled in vitro actin networks are not only determined by the micromechanical properties of individual bundles but also by molecular unbinding events of the actin binding protein (ABP) fascin. Under high mechanical load the network elasticity depends on the forced unbinding of…
The relative merits of current-spin-density- and spin-density-functional theory are investigated for solids treated within the exact-exchange-only approximation. Spin-orbit splittings and orbital magnetic moments are determined at zero external magnetic field. We find that for magnetic (Fe, Co and Ni) and non-magnetic…
Two shakes: Double phase inversion of emulsions stabilized by a mixture of silica nanoparticles and a di-chain cationic surfactant can be induced by surfactant concentration alone. The picture shows emulsions of dodecane and water stabilized by silica nanoparticles (left, unstable), di-chain cationic surfactant (right…
In this letter the authors report the observation of double hysteresis loops in Cu-doped K0.5Na0.5NbO3 (KNN) ceramics. Unlike other ferroelectric titanates (e.g., BaTiO3), aging is not required for the ceramic to exhibit the double-loop-like characteristics. Based on the symmetry-conforming principle of point defects,…
Current induced precession states in spin-transfer devices are studied in the case of large easy plane anisotropy (present in most experimental setups). It is shown that the effective one-dimensional planar description provides a simple qualitative understanding of the emergence and evolution of such states. Switching…
The electronic reconstruction at the interface between two insulating oxides can give rise to a highly-conductive interface. In analogy to this remarkable interface-induced conductivity we show how, additionally, magnetism can be induced at the interface between the otherwise nonmagnetic insulating perovskites SrTiO3…
The effects of confining molecular hydrogen within carbon nanohorns are studied via high-resolution quasielastic and inelastic neutron spectroscopies. Both sets of data are remarkably different from those obtained in bulk samples in the liquid and crystalline states. At temperatures where bulk hydrogen is liquid, the…
First principle calculations based on LDA/GGA approximation for the exchange functional underestimate the position of the semi core 3d levels in GaX (X = N, P and As) semiconductors. A self-interaction correction scheme within the LDA+U/GGA+U approximation is found to be sufficient to correct this discrepancy. A conse…
In this study we present a new strategy for the theory-guided bottom up design of β-Ti alloys for biomedical applications using a quantum mechanical approach in conjunction with experiments. Parameter-free density functional theory calculations are used to provide theoretical guidance in selecting and optimizing Ti-ba…
Magnesium alloy has been implanted in rats to investigate the in vivo degradation behavior of magnesium for bone implant application. After 9 weeks postoperation, 100% implants were fixed and no inflammation was observed. Histological analysis showed new bone was formed around magnesium implant and no difference was f…
We present $GW$ calculations for small and large gap systems comprising typical semiconductors (Si, SiC, GaAs, GaN, ZnO, ZnS, CdS, and AlP), small gap semiconductors (PbS, PbSe, and PbTe), insulators (C, BN, MgO, and LiF), and noble gas solids (Ar and Ne). It is shown that the ${G}_{0}{W}_{0}$ approximation always yie…
The characterization of the transcriptional regulator TrmBL1 of the hyperthermophilic archaeon Pyrococcus furiosus, homologous to TrmB (transcriptional regulator of the maltose system), was studied. The genome of P. furiosus contains three TrmB paralogues. One of the TrmB-like proteins (TrmBL), PF0124 (TrmBL1), was an…
We present an ab initio calculation of the DC conductivity of amorphous silicon and hydrogenated amorphous silicon. The Kubo-Greenwood formula is used to obtain the DC conductivity, by thermal averaging over extended dynamical simulation. Its application to disordered solids is discussed. The conductivity is computed…
ESR spectra were observed for the alcoholic solutions of spin probes at a very high concentration, 30 mM, both in the clear solution and encapsulated in the nanochannel of MCM-41. At a high temperature, the clear solution shows a very broad ESR spectrum, whose line width is mainly due to the spin exchange induced by c…
Pd/C catalysts were prepared on SX PLUS activated carbon by a controlled adsorption method in which the interactions between the Pd precursor and the carbonaceous support in aqueous solution were optimized. This strategy involved (i) determining the surface charge state of the carbon support as a function of the pH, (…
The synthesis and structural characterization of a samarium-dinitrogen complex supported by a calix[4]arene ligand in which the N-N bond distance has been stretched to 1.611(16) Angstrom are described. The central mu(3)-eta(2):eta(2):eta(2)-hydrazido tetraanion formed is bonded to three Sm(III) centers with an overall…