Search results for "Hexagonal"
showing 10 items of 110 documents
Application of elastostatic Green function tensor technique to electrostriction in cubic, hexagonal and orthorhombic crystals
2002
The elastostatic Green function tensor approach, which was recently used to treat electrostriction in numerical simulation of domain structure formation in cubic ferroelectrics, is reviewed and extended to the crystals of hexagonal and orthorhombic symmetry. The tensorial kernels appearing in the expressions for effective nonlocal interaction of electrostrictive origin are derived explicitly and their physical meaning is illustrated on simple examples. It is argued that the bilinear coupling between the polarization gradients and elastic strain should be systematically included in the Ginzburg-Landau free energy expansion of electrostrictive materials.
LCAO calculation of neutral defects in GaN
2005
Four well known HF, LDA, GGA and B3LYP Hamiltonians in LCAO approximation have been used in band structure calculations to obtain the main properties of the perfect GaN crystal with hexagonal lattice (C space group). Calculated lattice parameters, elastic constants and the band gap have been compared with the experimental data and the results of other calculations. As a consequence, the GGA Hamiltonian has been chosen, giving the lattice parameters a = 3.20 A, c = 5.20 A, u = 0.377, the bulk modulus B = 206 GPa and the energy gap Eg = 2.7 eV. These results reasonably reproduce the experimental data. For the point defects calculation (VGa, VN, MgGa, ZnGa, CN, and SiN) the supercell model was…
Electronic structure of two crystallographic forms ofBaRuO3
2000
Electronic structure calculations have been performed to explain the difference in the electronic properties of two crystallographic forms of ${\mathrm{BaRuO}}_{3}.$ The calculations can explain the qualitatively different resistivities of isoelectronic $4H$- and $9R$-${\mathrm{BaRuO}}_{3}$ below 100 K. The difference in symmetry between the hexagonal four-layer ${\mathrm{BaRuO}}_{3}$ and the rhombohedral nine-layer compound allows the formation of a gap for the later. The electronic structure of these hexagonal perovskites is compared with the more familiar cubic perovskite ${\mathrm{CaRuO}}_{3}.$
First-principles calculations on double-walled inorganic nanotubes with hexagonal chiralities
2011
The two sets of commensurate double-walled boron nitride and titania hexagonally-structured nanotubes (DW BN and TiO2 NTs) possessing either armchair- or zigzag-type chiralities have been considered, i.e., (n1,n1)@(n2,n2) or (n1,0)@(n2,0), respectively. For symmetry analysis of these nanotubes, the line symmetry groups for one-periodic (1D) nanostructures with rotohelical symmetry have been applied. To analyze the structural and electronic properties of hexagonal DW NTs, a series of large-scale ab initio DFT-LCAO calculations have been performed using the hybrid Hartree-Fock/Kohn-Sham exchange-correlation functional PBE0 (as implemented in CRYSTAL-09 code). To establish the optimal inter-sh…
Exotic crystal superstructures of colloidal crystals in confinement.
2008
Colloidal model systems have been used for over three decades for investigating liquids, crystals, and glasses. Colloidal crystal superstructures have been observed in binary systems of repulsive spheres as well as oppositely charged sphere systems showing structures well known from atomic solids. In this work we study the structural transition of colloidal crystals under confinement. In addition to the known sequence of crystalline structures, crystal superstructures with dodecagonal and hexagonal symmetry are observed in one component systems. These structures have no atomic counterpart.
Semiconducting half-Heusler and LiGaGe structure type compounds
2009
Compounds with LiAlSi (half-Heusler) and LiGaGe structure types have been investigated by means of band structure calculations. The LiAlSi structure type is known as the half-Heusler structure type, whereas LiGaGe is a closely related hexagonal variant. A remarkable feature of some XYZ half-Heusler compounds with 8 and 18 valence electrons is, that despite being composed of only metallic elements, they are semiconductors. More than 100 semiconducting compounds within these structure types are known. LiGaGe compounds have an additional degree of freedom, namely the degree of puckering of the layers. These compounds can become semiconducting at a certain degree of puckering. Half-metallic beh…
Classifying human endothelial cells based on individual granulometric size distributions
2002
Abstract This paper presents an application to a medical problem of methods of shape analysis based on mathematical morphology. The medical problem consists on the detection of abnormalities in the corneal endothelium, a tissue composed by quasi-planar cells of ideally regular hexagonal shape. Images of this tissue are taken by a specular microscope and used to evaluate the corneal endothelium status. Up to now, cell density, hexagonality and an analysis of cell areas are the usual descriptors of a corneal endothelium. These parameters are not sensitive enough to detect subtle lesions. What this paper proposes is an analysis based on granulometries, which are size-shape descriptors widely u…
Observation of instability of faceted crystals in lipid monolayers
1998
Abstract The morphological instabilities of two-dimensional hexagonal crystals in lipid monolayers are studied. Fluorescence microscopy indicates that beyond a critical size the faceted crystal develops into dendrites with unusual tip growth behavior, which is not consistent with the current theory of dendritic growth. The morphological transitions in relation to the driving force for two-dimensional crystal growth are also studied.
Controlled Synthesis of CdSe Tetrapods with High Morphological Uniformity by the Persistent Kinetic Growth and the Halide-Mediated Phase Transformati…
2012
We report scalable controlled synthesis of CdSe tetrapods with high morphological uniformity based on the continuous precursor injection (CPI) approach with halide ligands. The CPI approach involves the successive injection of precursors into the seed solution at a controlled rate so that the reaction condition remains in the kinetic growth regime. To initiate the successful development of tetrapod structure, the controlled amount of halide ligands are added during the reaction, which triggered the formation of wurtzite arms on {111}-facets of the zincblende seeds. The formation of the wurtzite phase is responsible for the halide-mediated displacement of oleate ligands, destabilizing the em…
Structure analysis on the nanoscale: closed WS2 nanoboxes through a cascade of topo- and epitactic processes
2014
Closed WS2 nanoboxes were formed by topotactic sulfidization of a WO3/WO3·⅓H2O intergrowth precursor. Automated diffraction tomography was used to elucidate the growth mechanism of these unconventional hollow structures. By partial conversion and structural analysis of the products, each of them representing a snapshot of the reaction at a given point in time, the overall reaction can be broken down into a cascade of individual steps and each of them identified with a basic mechanism. During the initial step of sulfidization WO3·⅓H2O transforms into hexagonal WO3 whose surface allows for the epitaxial induction of WS2. The initially formed platelets of WS2 exhibit a preferred orientation wi…