Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions

We present an implementation of an interface between the full-potential linearized augmented plane wave package Wien2k and the wannier90 code for the construction of maximally localized Wannier functions. The FORTRAN code and a documentation is made available and results are discussed for SrVO₃, Sr₂IrO₄ (including spin-orbit coupling), LaFeAsO, and FeSb₂.     

Comparison of methods for assessing observer metamerism

Studies on observer metamerism reported so far are classified into two series. One is studies based on the color-matching functions of Stiles's 20 observers. The other is experimental studies by using the Davidson and Hemmendinger (D-H) Color Rule and color-normal actual observers. The large discrepancy of the degree of observer metamerism between the above two series of studies was analyzed by using the color-matching functions of Stiles's 20 observers and the D–H Color Rule. The results confirmed that the discrepancy in the observer-metamerism indices was caused by different computational procedures used for deriving the indices.     

Orientation of nanowires consisting of poly(3-hexylthiophene) using strong magnetic field

Nanowires consisting of regioregular poly(3-hexylthiophene) (P3HT) as a conducting polymer were prepared using p-xylene. Magnetic processing of the nanowires was carried out using two superconducting magnets with horizontal (B_max = 8 T) and vertical (B_max = 10 T) directions. The formation of the nanowires was confirmed by atomic force microscopy (AFM) measurement. The results from the AFM images and the polarized absorption spectra on glass plates indicated that the nanowires partly oriented themselves with their long axes, which are parallel to the π–π stacking direction, being perpendicular to the magnetic field. The magnetic orientation is most likely ascribed to anisotropy in the magnetic susceptibilities of the ordered P3HT in the nanowires.     

Hydrostatic Pressure Influences HIF-2 Alpha Expression in Chondrocytes

Hypoxia-inducible factor (HIF)-2α is considered to play a major role in the progression of osteoarthritis. Recently, it was reported that pressure amplitude influences HIF-2α expression in murine endothelial cells. We examined whether hydrostatic pressure is involved in expression of HIF-2α in articular chondrocytes. Chondrocytes were cultured and stimulated by inflammation or hydrostatic pressure of 0, 5, 10, or 50 MPa. After stimulation, heat shock protein (HSP) 70, HIF-2α, nuclear factor kappa B (NF-κB), matrix metalloproteinase (MMP)-13, MMP-3, and vascular endothelial growth factor (VEGF) gene expression were evaluated. The levels of all gene expression were increased by inflammatory stress. When chondrocytes were exposed to a hydrostatic pressure of 5 MPa, HIF-2α, MMP-13, and MMP-3 gene expression increased significantly although those of HSP70 and NF-κB were not significantly different from the control group. In contrast, HIF-2α gene expression did not increase under a hydrostatic pressure of 50 MPa although HSP70 and NF-κB expression increased significantly compared to control. We considered that hydrostatic pressure of 5 MPa could regulate HIF-2α independent of NF-κB, because the level of HIF-2α gene expression increased significantly without upregulation of NF-κB expression at 5 MPa. Hydrostatic pressure may influence cartilage degeneration, inducing MMP-13 and MMP-3 expression through HIF-2α.     

Concrete filled double skin circular stub columns under compression

Concrete filled double skin tubular (CFDST in abbreviation) stub columns consist of double concentric thin steel tubes and filled concrete between them. Their mechanical behaviors under axial compression were investigated experimentally. Two testing parameters considered were inner-to-outer diameters ratio and diameter-to-thickness ratio. Observed failure modes were controlled by the local buckling of both the tubes associated with shearing failure of the filled concrete. Main discussion is given on confinement effect by the outer tube to the filled concrete strength. Equations to estimate their ultimate strengths under compression were proposed based upon the yielding strengths of the tubes and the filled concrete cylinder strength.     

Microwave-hydrothermal synthesis of barium titanate under stirring condition

The role of in situ stirring under microwave-hydrothermal (M-H) conditions on the synthesis of barium titanate was investigated for the first time by powder X-ray diffraction and scanning and transmission electron microscopy. Stirring under M-H conditions in the temperature range of 150–200 °C led to enhanced crystallization of Ba titanate as revealed by yields compared to the static condition. In addition, stirring led to smaller and more uniform crystals under M-H conditions compared to those crystallized without stirring. Powder X-ray diffraction revealed the formation of only cubic polymorph of Ba titanate at or below 200 °C in 4 h with or without in situ stirring under M-H conditions. These results show that stirring is an important parameter during M-H synthesis of nanophase Ba titanate.     

Homogeneous and Disordered Assembly of Densely Packed Nanocrystals

A homogeneous and disordered assembly of densely packed nanocrystals is generated without the assistance of organic molecules, from an aqueous solution at room temperature. The densely packed nanocrystals of tin dioxide (SnO₂) and titanium dioxide (TiO₂), 2–3 nm in size, form glassy macroscopic transparent objects of 2–10 mm. The monodisperse nanocrystals, which have a surface hydrated layer and are synthesized in aqueous solution, are densely packed in an homogeneous and disordered assembly through the evaporation of water as the dispersion medium. The formation of transparent bulk objects on the macroscopic scale originates from the homogeneous and disordered nature of the densely packed nanocrystals. The resultant homogeneous architectures are distinguishable from the typical inhomogeneous and disordered aggregates of nanoparticles observed after evaporation of the dispersion medium. Among superstructures based on nanocrystals, such as superlattices and mesocrystals, the resultant homogeneous and disordered assembly can be regarded as a new class of solid‐state material.     

Electron Density Distribution in Mn<Subscript>4</Subscript>Si<Subscript>7</Subscript>

Single crystal diffraction measurements were successfully carried out for spherical fine grains grown as single crystals of 0.05–0.2 mm in diameter. Local modulations in the silicon layers were also observed by means of high-resolution electron microscopy. The metallic tin–flux technique was used for crystal growth. The Fourier synthesis and maximum entropy method (MEM) were applied to x-ray diffraction data to obtain electron density distribution maps. Mn₄Si₇ is one of the most promising p-type thermoelectrics useable from 400 K to 700 K. The crystal structure is described in terms of a chimney-ladder structure. The doping effect, by which the system becomes n-type and a structure modulation occurs, was reported by our group previously. The resultant electron density maps were compared with those from the band calculation. The MEM calculation shows the displacement of silicon positions.     

Case study of electrochemical metal removal from actual sediment, sludge, sewage and scallop organs and subsequent pH adjustment of sediment for agricultural use

In this paper we propose a method for chemical-free removal of metal from lake sediment, and its subsequent pH adjustment, based on electrochemical migration and precipitation. Such a method would enable the utilization of sediment as composting material. Sediment was placed in the anode side of a dual-bath electrochemical reactor separated by a thimble-shape cellulose filter from the cathode side, which was filled with pure water. When voltage was applied, contaminant metals in the sediment on the anode side migrated toward the cathode side, and precipitated due to the alkaline conditions caused by the cathodic reaction. After 10 days of electrolysis with 400 mA of constant current of 150 g wet lake sediment, the removal ratios of 13 kinds of elements after the electrochemical treatment were measured. Cd and Zn, the elements for which agricultural standards apply, showed 98% and 86% removal, respectively. The type of metal removed changed over time, and the order of removal was roughly from light metals to heavy metals. The acidified lake sediment after electrolysis could be neutralized without significant recontamination with Zn and Cd by using the alkaline cathode solution collected during electrolysis under a condition of tap water overflow at a rate of 1.5 L/h. The electrochemical metal removal method was effective not only for lake sediment, but also for municipal sludge cake, human sewage, and contaminated scallop organs. Cathode overflow during electrolysis tended to increase metal removal and decrease required voltage.