Effect of epitaxial strain on the spontaneous polarization of thin film ferroelectrics

Epitaxial strain can substantially enhance the spontaneous polarizations and Curie temperatures of ferroelectric thin films compared to the corresponding bulk materials. In this Letter we use first principles calculations to calculate the effect of epitaxial strain on the spontaneous polarization of the ferroelectrics , , and , and the multiferroic material . We show that the epitaxial strain dependence of the polarization varies considerably for the different systems, and in some cases is, in fact, very small. We discuss possible reasons for this different behavior and show that the effect of epitaxial strain can easily be understood in terms of the piezoelectric and elastic constants of the unstrained materials. Our results provide a computational tool for the quantitative prediction of strain behavior in ferroelectric thin films.     

Quantum-noise-initiated symmetry breaking of spatial solitons

The spectra of chi(2) spatial solitons are measured close to the soliton-formation threshold and show the presence of sidebands, shifted by 39 THz from the laser line. By comparing with the predictions of a quantum optical field model, solved numerically in the full (3 + 1)-dimensional space, it is claimed that the observed temporal instability of the spatial soliton is seeded by vacuum state fluctuations of the electromagnetic field.     

Spin-flop ordering from frustrated ferro- and antiferromagnetic interactions: a combined theoretical and experimental study of a Mn/Fe(100) monolayer

The occurrence of a noncollinear magnetic structure at a Mn monolayer grown epitaxially on Fe(100) is predicted theoretically, using spinor density-functional theory, and observed experimentally, using x-ray magnetic circular dichroism (XMCD) and linear dichroism (XMLD) spectroscopies. The combined use of XMCD and XMLD at the Mn-absorption edge allows us to assess the existence of ferromagnetic and antiferromagnetic order at the interface, and also to determine the moment orientations with element specificity. The experimental results thus obtained are in excellent agreement with the magnetic structure determined theoretically.     

Measurement of ultraweak transitions in the visible region of molecular oxygen

A highly sensitive cavity-enhanced frequency modulation spectroscopy technique has been used to measure ultraweak transitions in molecular oxygen that had not previously been characterized. The self-broadened half-width and line intensity of the measured transitions are reported. We include 12 high J transitions in the band of ¹⁶O₂ (the so-called A band), 59 transitions in the hot band of ¹⁶O₂, and 17 high J transitions in the band of ¹⁶O¹⁸O. Our measurements of line positions of the ¹⁶O¹⁸O transitions are used to determine improved molecular constants for the excited state of ¹⁶O¹⁸O.     

NMR and EPR structural delineation of copper(II) complexes formed by kanamycin A in water

The complexes formed by kanamycin A at three different pH values (5.5, 7.4 and 12.0) were investigated by NMR and EPR spectroscopy. Paramagnetic relaxation contributions to proton relaxation rates were measured using a combination of the TOCSY sequence with the inversion recovery experiment in order to gain signal resolution in the bulk region. Measured contributions were converted into distances and used for structural determination by restrained simulated annealing where all possible chair and boat conformations of the rings were taken into account. The interaction of the Cu(II) ion with the nitrogen of the C ring is apparent at all pH values. At higher pH also the amino group of ring A starts to be involved in the metal coordination sphere. This is accompanied by a switch in conformation of ring C. Structures are consistent with the involvement in the coordination sphere either of the 2' or 4' hydroxyl oxygens at pH 5.5 and the 5 and the 6' hydroxyl oxygens (or the ring oxygen) at pH 12.0.     

A <Emphasis Type="Italic">QR</Emphasis>–method for computing the singular values via semiseparable matrices

Summary. The standard procedure to compute the singular value decomposition of a dense matrix, first reduces it into a bidiagonal one by means of orthogonal transformations. Once the bidiagonal matrix has been computed, the QR–method is applied to reduce the latter matrix into a diagonal one. In this paper we propose a new method for computing the singular value decomposition of a real matrix. In a first phase, an algorithm for reducing the matrix A into an upper triangular semiseparable matrix by means of orthogonal transformations is described. A remarkable feature of this phase is that, depending on the distribution of the singular values, after few steps of the reduction, the largest singular values are already computed with a precision depending on the gaps between the singular values. An implicit QR–method for upper triangular semiseparable matrices is derived and applied to the latter matrix for computing its singular values. The numerical tests show that the proposed method can compete with the standard method (using an intermediate bidiagonal matrix) for computing the singular values of a matrix.Mathematics Subject Classification (2000): 65F15, 15A18The research of the first two authors was partially supported by the Research Council K.U.Leuven, project OT/00/16 (SLAP: Structured Linear Algebra Package), by the Fund for Scientific Research–Flanders (Belgium), projects G.0078.01 (SMA: Structured Matrices and their Applications), G.0176.02 (ANCILA: Asymptotic aNalysis of the Convergence behavior of Iterative methods in numerical Linear Algebra), G.0184.02 (CORFU: Constructive study of Orthogonal Functions) and G.0455.0 (RHPH: Riemann-Hilbert problems, random matrices and Padé-Hermite approximation), and by the Belgian Programme on Interuniversity Poles of Attraction, initiated by the Belgian State, Prime Ministers Office for Science, Technology and Culture, project IUAP V-22 (Dynamical Systems and Control: Computation, Identification & Modelling). The work of the third author was partially supported by MIUR, grant number 2002014121. The scientific responsibility rests with the authors.Acknowledgments.We thank the referees for their suggestions which increased the readability of the paper.     

Importance of molecular details in predicting bacterial adhesion to hydrophobic surfaces

Electrostatic and hydrophobic forces are generally recognized as important in bacterial adhesion. Current continuum models for these forces often wrongly predict measurements of bacterial adhesion forces. The hypothesis tested here is that even qualitative guides to bacterial adhesion often require more than continuum information about hydrophobic forces; they require knowledge about molecular details of the bacteria and substrate surface. In this study, four different strains of bacteria were adsorbed to silica surfaces hydrophobized with alkylsilanes. The thickness of the lipopolysaccharide layers varied on the different bacteria, and the lengths of the alkylsilane molecules were varied from experiment to experiment. Bacterial adhesion was assessed using column experiments and atomic force microscopy (AFM) experiments. Results show that hydrophobized surfaces have higher bacterial sticking coefficients and stronger adhesion forces than bare silica surfaces, as expected. However, adhesion decreased as the solution Debye length became longer than the alkylsilane, perhaps since the silane molecules could not "reach" the bacterial surface. Similarly, those bacteria with a long o-antigen layer had decreased adhesion, perhaps since the silane molecules could not reach surface-bound proteins on the bacteria. This study reveals that macroscopic measurements such as contact angle are not able to fully describe bacterial adhesion; rather, additional details such as the molecular length are required to predict adhesion.     

MRI and x-ray CT study of spatial distribution of core breakdown in 'Conference' pears

Two non-destructive tomographic techniques, X-ray CT imaging and magnetic resonance imaging (MRI), were applied to study the development of core breakdown disorder in 'Conference' pears (Pyrus communis cv. Conference). This disorder, which is characterized by brown discoloration of the tissue and development of cavities, is induced by elevated CO(2) and decreased O(2) levels during controlled atmosphere storage. Tomographic images of pears stored for 10 months under disorder inducing conditions, were acquired with both techniques and compared to the actual slices. Both X-ray and MRI were able to differentiate between unaffected tissue, brown tissue and cavities. A simple image-processing program, based on threshold values, was developed to determine the area percentage of affected and unaffected tissue as well as the cavity and core area per slice. For all three imaging techniques the area percentage brown tissue per slice increased with the diameter of the pear, but was systematically underestimated by 12% and 6% for, respectively, X-ray and MRI, compared to the actual slices. The area percentage cavity corresponded very well for all techniques. It was also found that the contours of the brown tissue were parallel to the fruit boundaries, suggesting a relation between the disorder symptoms and gas diffusion properties of the fruit. It was concluded that MRI is the most appropriate technique to study the development of core breakdown disorder during postharvest storage in future experiments.