The compositions and purity of polycrystalline powder samples of Nd0.7Sr0.3 Mn1-x MgxO3 (x = 0.0, 0.1, 0.2, 0.3), LaCr1-xMnxO3 (x = 0.0, 0.1, 0.2, 0.3) and La1-x Ndx Cr0.5 Mn0.5 O3 (x = 0.0, 0.15, 0.2) were characterized by X-ray diffraction and chemical analysis. The magnetic properties were investigated by neutron powder diffraction technique and magnetization measurement using a SQUID. All t...

We report a temperature-dependent Raman scattering investigation of DyScO(3) and GdScO(3) single crystals from room temperature up to 1200 °C. With increasing temperature, all modes decrease monotonically in wavenumber without anomaly, which attests to the absence of a structural phase transition. The high temperature spectral signature and extrapolation of band positions to higher temperatures...

Various engineered domain configurations were induced into barium titanate (BaTiO3) single crystals, and their piezoelectric properties were investigated as a function of (1) the crystal structure, (2) the crystallographic orientation and (3) the domain size. As a result, the orthorhombic mm2 BaTiO3 crystals showed the highest piezoelectric properties among three kinds of BaTiO3 crystals such a...

We present the results of a first-principles study on BaF2 in its stable (cubic) and high-pressure phases. A linear combination of atomic orbitals approach in the framework of density functional theory is employed for total energy calculations in cubic, orthorhombic and hexagonal phases of BaF2. A fitting of the energy surface to the equation of state yields the lattice constant and the bulk mo...

Critical current density was studied in single crystals of Ba Fe1−xCox 2As2 for the values of x spanning the entire doping phase diagram. A noticeable enhancement was found for slightly underdoped crystals with the peak at x=0.058. Using a combination of polarized-light imaging, x-ray diffraction and magnetic measurements we associate this behavior with the intrinsic pinning on structural domai...

A simple method for preparing orthorhombic single crystals of benzene-silicalite-1 was developed. A silicalite-1 crystal was pressed with a weight of 2 g along the +c and -c crystallographic axes while the temperature was increased to 473 K. The temperature was then slowly reduced to 313 K, and these heating and cooling steps were repeated three times. After the orthorhombic single crystals ads...

potassium alanate is one of the goal candidates for hydrogen storage during past decades. in this report, initially the density functional theory was applied to simulate the electronic and structural characteristic of the experimentally known kalh4 complex hydride. the relaxation of unit cell parameters and atomic positions was performed until the total residual force reduced less than 0.001ev ...

Using DFT methods we have studied structure, equation of state, and phase behavior of BaTiO3. We have identified the pressure induced phase transformations from the rhombohedral to orthorhombic structure at ca. 5 GPa and from tetragonal phase to cubic phase at ca. 7.5 GPa. INTRODUCTION BaTiO3 is an important example perovskite structured ceramic displaying ferroelectric property. At high temper...

A new germanosilicate zeolite (denoted as ITQ-53) with extra-large pores has been synthesised using tri-tertbutylmethylphosphonium cation as the organic structure directing agent (OSDA). Rotation electron diffraction (RED) was used to identify ITQ-53 from an initially-synthesised sample containing impurities, and to solve its structure. The structure was refined against PXRD data of pure ITQ-53...

The gate defect of the ferroelectric HfO 2 -based Si field-effect transistor (Si FeFET) plays a dominant role in its reliability issue. first-principles calculations are an effective method for atomic-scale understanding defects. However, study on defects FeFET stacks, i.e., metal/orthorhombic-Hf 0.5 Zr O /SiO x /Si structure, has not been reported so far. key challenge is construction stack mo...