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Sample records for gd crystal structure

  1. Crystal structure of the ternary silicide Gd2Re3Si5

    Directory of Open Access Journals (Sweden)

    Vitaliia Fedyna

    2014-12-01

    Full Text Available A single crystal of the title compound, the ternary silicide digadolinium trirhenium pentasilicide, Gd2Re3Si5, was isolated from an alloy of nominal composition Gd20Re30Si50 synthesized by arc melting and investigated by X-ray single-crystal diffraction. Its crystal structure belongs to the U2Mn3Si5 structure type. All atoms in the asymmetric lie on special positions. The Gd site has site symmetry m..; the two Mn atoms have site symmetries m.. and 2.22; the three Si atoms have site symmetries m.., ..2 and 4.. . The coordination polyhedra of the Gd atoms have 21 vertices, while those of the Re atoms are cubooctahedra and 13-vertex polyhedra. The Si atoms are arranged as tricapped trigonal prisms, bicapped square antiprisms, or 11-vertex polyhedra. The crystal structure of the title compound is also related to the structure types CaBe2Ge2 and W5Si3. It can be represented as a stacking of Gd-centred polyhedra of composition [GdSi9]. The Re atoms form infinite chains with an Re—Re distance of 2.78163 (5 Å and isolated squares with an Re—Re distance of 2.9683 (6 Å.

  2. Crystal structure and electrical resistivity studies of Gd(Fe1-x Cox)2 intermetallics

    International Nuclear Information System (INIS)

    Onak, M.; Guzdek, P.; Stoch, P.; Chmist, J.; Bednarski, M.; Panta, A.; Pszczola, J.

    2007-01-01

    From X-ray analysis (295 K) it was found that the cubic, MgCu 2 -type, Fd3m crystal structure appears across the Gd(Fe 1-x Co x ) 2 series. Electrical resistivity measurements for the Gd(Fe 1-x Co x ) 2 intermetallics were performed in a wide temperature region and the parameters characterizing the resistivity dependence on temperature and composition were determined. The differential of the electrical resistivity against temperature was used to estimate Curie temperatures. The Curie temperature versus x, high and moderately increasing in the iron-rich area, rapidly drops in the cobalt-rich region. The obtained results are compared with the data known for the Dy(Fe 1-x Co x ) 2 series. The Curie temperature is related to both the number of 3d electrons and the de Gennes factor

  3. Crystal, magnetic, calorimetric and electronic structure investigation of GdScGe1–x Sb x compounds

    Science.gov (United States)

    Guillou, F.; Pathak, A. K.; Hackett, T. A.; Paudyal, D.; Mudryk, Y.; Pecharsky, V. K.

    2017-12-01

    Experimental investigations of crystal structure, magnetism and heat capacity of compounds in the pseudoternary GdScGe-GdScSb system combined with density functional theory projections have been employed to clarify the interplay between the crystal structure and magnetism in this series of RTX materials (R  =  rare-earth, T   =  transition metal and X  =  p-block element). We demonstrate that the CeScSi-type structure adopted by GdScGe and CeFeSi-type structure adopted by GdScSb coexist over a limited range of compositions 0.65 ≤slant x ≤slant 0.9 . Antimony for Ge substitutions in GdScGe result in an anisotropic expansion of the unit cell of the parent that is most pronounced along the c axis. We believe that such expansion acts as the driving force for the instability of the double layer CeScSi-type structure of the parent germanide. Extensive, yet limited Sb substitutions 0 ≤slant x disappearance of the induced magnetic moments on Sc. For the parent antimonide, heat capacity measurements indicate an additional transition below the main antiferromagnetic transition.

  4. Synchrotron Based Structural Investigations of Mass-Selected PtxGd Nanoparticles and a Gd/Pt(111) Single Crystal for Electrochemical Oxygen Reduction

    DEFF Research Database (Denmark)

    Pedersen, Anders Filsøe; Velazquez-Palenzuela, Amado Andres; Masini, Federico

    2015-01-01

    The sluggish kinetics of the oxygen reduction reaction (ORR) hinders the commercialization of proton exchange membrane fuel cells (PEMFC). The ORR activity is enhanced by alloying Pt with late transition 3d metals (i.e. Fe, Co, Ni, and Cu)1. However, these compounds tend to degrade in a fuel cell....... In this work, we present the experimental results of mass-selected PtxGd nanoparticles synthesized by gas aggregation after sputtering of an alloy target in an ultrahigh vacuum (UHV)3. PtxGd nanoparticles with nominal sizes of 3, 5, 7, and 9 nm were selected using time-of-flight mass filtering and deposited...... is separated from the Pt5Gd alloy, and the analysis of both diffraction patterns are presented. By investigating such well-defined structures, we gain valuable scientific insight into the relationship between their structure and functionality. On the basis of this insight, we can develop even better catalysts...

  5. Self-powdering and nonlinear optical domain structures in ferroelastic β'-Gd2(MoO4)3 crystals formed in glass

    International Nuclear Information System (INIS)

    Tsukada, Y.; Honma, T.; Komatsu, T.

    2009-01-01

    Ferroelastic β'-Gd 2 (MoO 4 ) 3 , (GMO), crystals are formed through the crystallization of 21.25Gd 2 O 3 -63.75MoO 3 -15B 2 O 3 glass (mol%), and two scientific curious phenomena are observed. (1) GMO crystals formed in the crystallization break into small pieces with a triangular prism or pyramid shape having a length of 50-500 μm spontaneously during the crystallizations in the inside of an electric furnace, not during the cooling in air after the crystallization. This phenomenon is called 'self-powdering phenomenon during crystallization' in this paper. (2) Each self-powdered GMO crystal grain shows a periodic domain structure with different refractive indices, and a spatially periodic second harmonic generation (SHG) depending on the domain structure is observed. It is proposed from polarized micro-Raman scattering spectra and the azimuthal dependence of second harmonic intensities that GMO crystals are oriented in each crystal grain and the orientation of (MoO 4 ) 2- tetrahedra in GMO crystals changes periodically due to spontaneous strains in ferroelastic GMO crystals. - Graphical abstract: This figure shows the polarized optical photograph at room temperature for a particle (piece) obtained by a heat treatment of the glass at 590 deg. C for 2 h in an electric furnace in air. This particle was obtained through the self-powdering behavior in the crystallization of glass. The periodic domain structure is observed. Ferroelastic β'-Gd 2 (MoO 4 ) 3 crystals are formed in the particle, and second harmonic generations are detected, depending on the domain structure.

  6. Self-powdering and nonlinear optical domain structures in ferroelastic β‧-Gd2(MoO4)3 crystals formed in glass

    Science.gov (United States)

    Tsukada, Y.; Honma, T.; Komatsu, T.

    2009-08-01

    Ferroelastic β'-Gd 2(MoO 4) 3, (GMO), crystals are formed through the crystallization of 21.25Gd 2O 3-63.75MoO 3-15B 2O 3 glass (mol%), and two scientific curious phenomena are observed. (1) GMO crystals formed in the crystallization break into small pieces with a triangular prism or pyramid shape having a length of 50-500 μm spontaneously during the crystallizations in the inside of an electric furnace, not during the cooling in air after the crystallization. This phenomenon is called "self-powdering phenomenon during crystallization" in this paper. (2) Each self-powdered GMO crystal grain shows a periodic domain structure with different refractive indices, and a spatially periodic second harmonic generation (SHG) depending on the domain structure is observed. It is proposed from polarized micro-Raman scattering spectra and the azimuthal dependence of second harmonic intensities that GMO crystals are oriented in each crystal grain and the orientation of (MoO 4) 2- tetrahedra in GMO crystals changes periodically due to spontaneous strains in ferroelastic GMO crystals.

  7. Correlating Structure and Oxygen Reduction Activity on Y/Pt(111) and Gd/Pt(111) Single Crystals

    DEFF Research Database (Denmark)

    Ulrikkeholm, Elisabeth Therese; Pedersen, Anders Filsøe; Johansson, Tobias Peter

    2015-01-01

    of this technology. Improving the activity of Pt by alloying it with other metals could decrease the loading of Pt at the cathode to a level comparable to Pt-group metal loading in internal combustion engines. PtxY and PtxGd exhibit exceptionally high activity for oxygen reduction, both in the polycrystalline form...... and the nanoparticulate form. [1,2,3,4]. Moreover, their negative alloying energy may make them inherently less prone to degradation via dealloying than the more commonly investigated alloys of Pt and late transition metals such as Ni, Co, Fe and Cu. In order to understand the origin of the enhanced activity...... of these alloys, we have investigated Y/Pt(111) [5] and Gd/Pt(111) single crystals, formed by depositing large amounts of Y and Gd on Pt(111) single crystals under Ultra-High Vacuum (UHV) conditions and annealing to high temperatures. We subsequently characterised the surface using low energy electron diffraction...

  8. Crystal structure of RCoIn5 (R - Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Y) and R2CoIn8 (R - Ce, Pr, Nd, Sm, Gd, Dy, Ho, Er, Tm, Y) compounds

    International Nuclear Information System (INIS)

    Kalychak, Ya.M.; Zaremba, V.I.; Baranyak, V.M.; Bruskov, V.A.; Zavalij, P.Yu.

    1989-01-01

    Usng X-ray diffraction method of monocrystal, crystal structure of HoCoIn 5 compound belonging to the HoCoGa 5 structural type is determined. Using the method of powder belonging of CeCoIn 5 structure to the HoCoGa 5 structural type is confirmed. Isostructural compounds with Y, Pr, Nd, Sm, Gd, Tb, Dy are detected. Their lattice periods are determined. Using the method of powder belonging of Ce 2 CoIn 8 compound structure to Ho 2 CoGa 8 structural type is determined. Isostructural compounds with Y, Pr, Nd, Sm, Gd, Dy, Ho, Er, Tm are detected and their lattice periods are determined

  9. Specific features of the domain structure of (Gd1-xNdx)2(MoO4)3 crystals

    International Nuclear Information System (INIS)

    Bryzgalov, A.N.; Slepchenko, B.M.; Virachev, B.P.

    1989-01-01

    Formation of the domain structures by sample transfer into thermodynamically metastable state using a simultaneous effect of electric field and temperature change is investigated in Gd 1.7 Nd 0.3 (MoO 4 ) 3 monocrystals (GMO). Some new results obtained under investigations into GMO domain structure using neodymium by means of hydrothermal etching and polarization-optical method are presented

  10. Nonlinear behavior of structural and luminescent properties in Gd(NbxTa1-x)O4 mixed crystals

    Science.gov (United States)

    Voloshyna, Olesia; Sidletskiy, Oleg; Spassky, Dmitry; Gerasymov, Iaroslav; Romet, Ivo; Belsky, Andrey

    2018-02-01

    Ceramic samples of gadolinium tantalo-niobate mixed crystals were obtained by the solid-state technique. The dependence of luminescence properties on the Nb/Ta ratio in the Gd(NbxTa1-x)O4 system is studied in the 5-450 K temperature range, including thermostimulated luminescence curves in the series of solid solutions. The relation of nonlinear behavior of light output with x variation to non-homogeneous distribution of Nb and Ta in solid solutions is discussed.

  11. Crystal structure and superconductivity of LnBa2Cu4O8(Ln = Ho, Er, Y, Dy and Gd) superconductors

    International Nuclear Information System (INIS)

    Ishigaki, Toru; Mori, Kazuya; Kawaguchi, Yasuhiro; Hamaguchi, Yoshikazu; Katano, Susumu; Funahashi, Satoru.

    1993-01-01

    Bulk Superconductors of LnBa 2 Cu 4 O 8 (Ln =Er, Ho, Y, Dy and Gd) which share the 124 structure of YBa 2 Cu 4 O 8 were synthesized by using hot isostatic pressing (HIP) treatment. The crystal structure at room temperature was refined from the neutron and X-ray powder diffraction data by Rietveld analysis. T c of our samples are showed monotonous decreasing from highest 84.1 K (Ln = Er) to 77.3 K (Ln = Gd) following the ionic radius. Madelung energy calculation from refined structural parameters show the hole concentration on CuO 2 plane. These results show that the substitution of lanthanoide elements to Y site of YBa 2 Cu 4 O 8 induce 'chemical pressure' effect. (author)

  12. Anomalous behaviour of periodic domain structure in Gd-doped LiNbO{sub 3} single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Palatnikov, M [Institute of Chemistry, Kola Science Centre RAS, Apatity, Murmansk Region (Russian Federation); Sidorov, N [Institute of Chemistry, Kola Science Centre RAS, Apatity, Murmansk Region (Russian Federation); Bormanis, K [Institute of Solid State Physics, University of Latvia, Riga (Latvia); Smith, P G R [University of Southampton, Optoelectronic Research Centre (United Kingdom)

    2007-12-15

    Atomic force microscopy studies of etching patterns, stability of regular domain structure, and anomalies of electrical characteristics in the 300-385 K range of a series of Gddoped lithium niobate single crystals grown under equal conditions are reported.

  13. High-pressure structural behavior of GdAlO3 and GdFeO3 perovskites

    International Nuclear Information System (INIS)

    Ross, N.L.; Zhao, J.; Angel, R.J.

    2004-01-01

    The orthorhombic perovskites, GdAlO 3 and GdFeO 3 , have been studied using single-crystal X-ray diffraction up to 8.52 and 8.13GPa, respectively, in a diamond anvil cell at 298K. The evolution of the structures of GdAlO 3 and GdFeO 3 involves compression of both the GdO 12 and the octahedral (AlO 6 and FeO 6 ) sites. The compression of the GdO 12 site is anisotropic in both perovskites, with the four longest Gd-O distances compressing more than the eight shorter Gd-O bond lengths, resulting in a decrease in the distortion of GdO 12 with pressure. In GdAlO 3 , the GdO 12 site is less compressible than the AlO 6 site, resulting in an increase of both the interoctahedral Al-O1-Al and Al-O2-Al angles with increasing pressure. Thus GdAlO 3 perovskite becomes less distorted with increasing pressure. In GdFeO 3 , the GdO 12 site displays a similar compressibility as the FeO 6 site, with little change in the Fe-O2-Fe angle with pressure but an increase of the Fe-O1-Fe tilting angle. Thus GdFeO 3 perovskite becomes less distorted with increasing pressure, but the change is not as pronounced as GdAlO 3 . The high-pressure behavior of GdAlO 3 and GdFeO 3 is similar to orthorhombic YAlO 3 perovskite but contrasts with orthorhombic CaSnO 3 , which becomes more distorted with increasing pressure

  14. Enhancement of the magnetocaloric effect driven by changes in the crystal structure of Al-doped GGG, Gd3Ga5-xAlxO12 (0 ≤x ≤5).

    Science.gov (United States)

    Sackville Hamilton, A C; Lampronti, G I; Rowley, S E; Dutton, S E

    2014-03-19

    The Gd3Ga5-xAlxO12 (0 ≤ x ≤ 5) solid solution has been prepared using ceramic synthesis routes and the structural and magnetic properties were investigated using x-ray diffraction, magnetic susceptibility, χ, and isothermal magnetisation, M(H), measurements. Our results indicate a contraction of the unit cell and more significant antiferromagnetic interactions as x increases. Despite the decrease in the magnetic polarisation on the application of a field and the corresponding decrease in the change in the magnetic entropy, ΔS, we find that Gd3Al5O12 has a significantly higher observed (17%) and theoretical (14%) ΔS per unit mass than Gd3Ga5O12. The theoretical increase in ΔS per unit volume (7%) is offset by the increased antiferromagnetic interactions in Gd3Al5O12. The differences in ΔS are driven by a decrease in both the mass and the density as Al ions replace Ga ions. These results highlight the importance of changes to the crystal structure when considering materials for solid state magnetic cooling.

  15. Synthesis and crystal structure of K2NiF4-type novel Gd1+xCa1−xAlO4−xNx oxynitrides

    International Nuclear Information System (INIS)

    Masubuchi, Yuji; Hata, Tomoyuki; Motohashi, Teruki; Kikkawa, Shinichi

    2014-01-01

    Highlights: • Novel gadolinium calcium aluminum oxynitride was prepared by solid state reaction. • Crystal structure of the oxynitride was refined by using synchrotron X-ray diffraction. • Gd 1.2 Ca 0.8 AlO 3.8 N 0.2 has a layered K 2 NiF 4 -type structure with the I4mm space group. • Nitride ions preferentially occupy the apical site of aluminum octahedron. -- Abstract: Novel gadolinium calcium aluminum oxynitrides, Gd 1+x Ca 1−x AlO 4−x N x , were prepared in x = 0.15–0.25 by the solid state reaction of a nitrogen–rich mixture with AlN as an aluminum source; the mixture was sintered twice at 1500 °C for 5 h under 0.5 MPa of nitrogen gas. Shift in the optical absorption edge was observed in their diffuse reflectance spectra from 4.46 eV for the oxide (x = 0) to 2.94 eV for the oxynitride at x = 0.2. The crystal structure of Gd 1.2 Ca 0.8 AlO 3.8 N 0.2 at x = 0.2 was refined using a synchrotron X-ray diffraction data as a layered K 2 NiF 4 -type structure with the I4mm space group. Longer Al–O/N bond lengths in the oxynitride than those in GdCaAlO 4 suggest that the nitride ions are in the apical site of aluminum polyhedron, similar to those in Nd 2 AlO 3 N

  16. Investigation and modeling of stable phase of crystal in Gd2X(X=Al, Ga, In) IMC

    International Nuclear Information System (INIS)

    Sabouri, F.; Yazdani, A.

    2007-01-01

    The rare earth metals have special importance for their high magnetic moments, various magnetic and crystal structures. The experiments show in constant conditions, such as electro negativity, ionic radii, hybridasion that are important factors that determine the existence of a stable phase of a crystal; there are anomalous behaviors in formation of Rare-earth Compounds. The gadolinium with 7 electron in its 4f shell has spherical symmetry and stability in magnetic and crystal structure but Gd 2 X(X=Ai, Ga,In) compounds show anomalous behavior in ones, Gd 2 Al intermetallic compound crystallize in orthorhombic structure and Gd 2 In in hexagonal, while there is no report about Gd 2 Ga IMCO. The manner of preparing of Gd 2 Ga intermetallic compound that is not in scripted in Gd-Ga phase diagram was probed by Arc melted furnace. X-ray diffraction and scanning electron microscopy data show that its structure is orthorhombic and very sensitive to annealing temperature. Then stability of crystal structures of Gd 2 X (X=Al,Ga,In compounds were researched by calculating of total energy of systems, based on the DFT calculations by use of Wien2k program that their data are in good agreement with the experimental ones

  17. CW laser properties of Nd:GdYAG, Nd:LuYAG, and Nd:GdLuAG mixed crystals

    Science.gov (United States)

    Di, J. Q.; Xu, X. D.; Li, D. Z.; Zhou, D. H.; Wu, F.; Zhao, Z. W.; Xu, J.; Tang, D. Y.

    2011-10-01

    Three mixed crystals, Nd:GdYAG, Nd:LuYAG, and Nd:GdLuAG, were grown by Czochralski method. We report the continuous-wave (CW) Nd:GdYAG, Nd:LuYAG, and Nd:GdLuAG laser operation under laser diode pumping. The maximum output powers are 4.11, 5.31, and 7.47 W, with slope efficiency of 73.0, 55.3, and 57.1%, respectively. With replacing Lu3+ or Y3+ ions with large Gd3+ ions, the pump efficiency increases.

  18. Crystal growth, structure, defects, mechanical and spectral properties of Nd{sub 0.01}:Gd{sub 0.89}La{sub 0.1}NbO{sub 4} mixed crystal

    Energy Technology Data Exchange (ETDEWEB)

    Ding, Shoujun; Lu, Wancheng; Xu, Jinrui [Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei, Anhui Province (China); University of Science and Technology of China, Hefei (China); Zhang, Qingli; Luo, Jianqiao; Liu, Wenpeng; Sun, Guihua; Sun, Dunlu [Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei, Anhui Province (China)

    2017-10-15

    A novel mixed laser crystal of Nd:GdLaNbO{sub 4} (Nd:GLNO) was grown successfully by conventional Czochralski method. The unit cell parameters were obtained by Rietveld refinement method. The density of the as-grown crystal was measured by Archimedean buoyancy method and calculated in theory. Absorption spectrum of Nd:GLNO crystal was recorded at room temperature, and 11 absorption peaks were assigned. The defects of Nd:GLNO crystal were revealed by using chemical etching method with phosphoric acid as etchant. The mechanical properties (including hardness, yield strength, elastic stiffness constant, fracture toughness and brittleness index) were systemically estimated based on Vickers hardness test. All these obtained results play a quite important role in further investigation of Nd:GLNO crystal. (orig.)

  19. Unoccupied surface electronic structure of Gd(0001)

    International Nuclear Information System (INIS)

    Li, D.; Dowben, P.A.; Ortega, J.E.; Himpsel, F.J.

    1994-01-01

    The unoccupied surface electronic structure of Gd(0001) was investigated with high-resolution inverse-photoemission spectroscopy. An empty surface state near E F is observed at bar Γ. Two other surface-sensitive features are also revealed at 1.2 and 3.1 eV above the Fermi level. Hydrogen adsorption on Gd surfaces was used to distinguish the surface-sensitive features from the bulk features. The unoccupied bulk-band critical points are determined to be Γ 3 + at 1.9 eV and A 1 at 0.8 eV

  20. Thermal, defects, mechanical and spectral properties of Nd-doped GdNbO{sub 4} laser crystal

    Energy Technology Data Exchange (ETDEWEB)

    Ding, Shoujun [Chinese Academy of Sciences, Anhui Institute of Optics and Fine Mechanics, Hefei, Anhui Province (China); University of Science and Technology of China, Hefei (China); Zhang, Qingli; Luo, Jianqiao; Liu, Wenpeng; Wang, Xiaofei; Sun, Guihua; Li, Xiuli; Sun, Dunlu [Chinese Academy of Sciences, Anhui Institute of Optics and Fine Mechanics, Hefei, Anhui Province (China)

    2017-05-15

    A Nd-doped GdNbO{sub 4} crystal was grown successfully by Czochralski method. Its monoclinic structure was determined by X-ray diffraction; the unit-cell parameters are a = 5.38 Aa, b = 11.09 Aa, c = 5.11 Aa, and β = 94.56 . The morphological defects of Nd:GdNbO{sub 4} crystal were investigated using the chemical etching with the phosphoric acid etchant. For a new crystal, the physical properties are of great importance. The hardness and density of Nd:GdNbO{sub 4} were investigated first. Thermal properties of Nd:GdNbO{sub 4}, including thermal expansion coefficient and specific heat, were measured along a-, b-, and c-crystalline axes. Thermal properties indicate that the Nd:GdNbO{sub 4} pumped along c-axis can reduce the thermal lensing effect effectively. The specific heat is 0.53 J g{sup -1} K{sup -1} at 300 K, indicating a relatively high damage threshold of Nd:GdNbO{sub 4}. The transmission and emission spectrum of Nd:GdNbO{sub 4} were measured, and the absorption peaks were assigned. The strongest emission peak of Nd:GdNbO{sub 4} is located at 1065.3 nm in the spectral range of 850-1420 nm excited by 808 nm laser. The refractive index of Nd:GdNbO{sub 4} was calculated with the transmission spectrum and fitted with Sellmeier equation. All these obtained results is of great significance for the further research of Nd:GdNbO{sub 4}. (orig.)

  1. Crystal structure of the Re(Mn, Cu)6 (Re=Ce, Pr, Nd, Sm, Gd) and RE(Mn, Ni)3 (RE=Nd, Sm) compounds

    International Nuclear Information System (INIS)

    Kalychak, Ya.M.; Davydyuk, P.P.; Bodak, O.I.

    1984-01-01

    A crystalline structure of REE(Mn, Cu) 6 compounds is studied by the method of monocrystal and powder using Ce(Mn, Cu) 6 compound as an example. For the Cesub(0.143)Mnsub(0.220)Cusub(0.637) monocrystal a=0.65781(6), c=0.50454(6)nm, a diffraction class is 4/mmm. Isostructural compound lattice periods at Mn content of 0.220 a parts are equal to: a=0.65666(6), c=0.50280(6)nm for Pr(Mn, Cu) 6 ; a=0.6560(3), c=0.5013(3)nm for Nd(Mn, Cu) 6 ; a=0.65220(6), c=0.49975(9)nm for Sm(Mn, Cu) 6 ; a=0.6520(1), c=0.4965(1)nm for Gd(Mn, Cu) 6 . Nd(Mn, Ni) 3 and Sm(Mn, Ni) 3 structures are studied by the powder method. Diffractograms of these compounds are displayed successfully in the P6 3 /mmc space group at a=0.5183(3), c=1.676(1)nm for Smsub(0.25)Mnsub(0.35)Nisub(0.40) and at a=0.5152(2), c=1.6710(6)nm for Ndsub(0.25)Mnsub(0.25)Nisub(0.50). Refinement of the structure is conducted using Sm(Mn, Ni) 3 as an example to confirm the belonging of these compounds to the CeNi 3 type, when disposing Sm atoms in positions of Ce atoms and statistical mixture (Mn, Ni) atoms in positions of Ni atoms

  2. The Gd{sub 14}Ag{sub 51} structure type and its relation to some complex amalgam structures

    Energy Technology Data Exchange (ETDEWEB)

    Tambornino, Frank; Sappl, Jonathan; Hoch, Constantin, E-mail: constantin.hoch@cup.uni-muenchen.de

    2015-01-05

    Highlights: • The Gd{sub 14}Ag{sub 51} structure type has been revisited on the basis of single crystal diffraction data. • Symmetry analysis from electron density and TEM shows the space group P6/m to be true. • Gd{sub 14}Ag{sub 51} shows good metallic behaviour. • Structure relations to alkali, alkaline-earth and rare-earth metal amalgams can be established. • Complexity values for the RE{sub 14}Ag{sub 51} structure family were calculated. - Abstract: A plethora of binary and ternary intermetallic compounds has been assigned to the Gd{sub 14}Ag{sub 51} structure type, crystallising in the hexagonal system (space group P6/m, a = 1264.30(18) pm, c = 933.58(11) pm for Gd{sub 14}Ag{sub 51}). Starting in the late 1960s, much work has been invested in the structural elucidation of these crystal structures. However, reliable single crystal data are scarce, and most structure type assignments have been performed merely on the basis of powder data. We have redetermined four representatives of the binary RE{sub 14}Ag{sub 51} structure type (RE = Y, Ce, Gd, Tb) with modern high-precision single crystal X-ray methods. The assignment of the Gd{sub 14}Ag{sub 51} structure type to space group P6/m was additionally verified by careful analysis of high resolution transmission electron micrographs. We emphasise the close relation of the Gd{sub 14}Ag{sub 51} structure type to the structures of some recently described amalgams of similar composition focussing on disorder phenomena and structural complexity. Furthermore, we provide detailed information on synthesis as well as electrical and magnetic properties for Gd{sub 14}Ag{sub 51}, the parent compound of this structure family.

  3. Growth of multiferroic Gd1-xYxMnO3 single crystals by optical floating zone technique

    International Nuclear Information System (INIS)

    Sarguna, R.M.; Ganesamoorthy, S.; Sridharan, V.; Subramanian, N.

    2014-01-01

    Rare earth manganites RMnO 3 with distorted perovskite structure are excellent multiferroic materials. The discovery of magnetic spin driven ferroelectricity in orthorhombic manganites (TbMnO 3 ) has sparked a surge in research into understanding the fundamental mechanism of multiferroic behavior. These systems fall under the category of type-2 multiferroics, the change of spatially modulated magnetic moment from sinusoidal to cycloidal gives rise to electric polarization. The magnetic structure depends upon the Mn-O-Mn bond angle. GdMnO 3 shows multiferroic properties only in the presence of applied magnetic field. When a magnetic field is applied along the b-axis, GdMnO 3 enters a ferroelectric state with an electric polarisation along the c-axis. By altering the Mn-O-Mn angle it is expected that GdMnO 3 will show multiferroic property even in the absence of magnetic field like TbMnO 3 . To alter the Mn-O-Mn bond angle GdMnO 3 was substituted with Y having lower ionic radius at Gd site. The effect of Y doping at the rare-earth site in GdMnO 3 investigated on polycrystalline samples of Gd 1-x Y x MnO 3 demonstrated a magneto-electric coupling in x=0.1-0.4. Single crystals are expected to give much amplified signal in respect of ferroelectric and magnetic properties. In this work we have grown Y substituted Gd 1-x Y x MnO 3 (x = 0.2, 0.3 and 0.4) by optical floating zone technique under different gas atmosphere. Growth rate of 1-2 mm/h yielded crack free crystals. Quality of the crystals was checked using Laue diffraction. Effect of growth rate and atmosphere pressure will be presented in this talk. (author)

  4. Crystal structure and surface characteristics of Sr-doped GdBaCo2O6−δ double perovskites: oxygen evolution reaction and conductivity

    KAUST Repository

    Pramana, Stevin S.

    2017-12-04

    A cheap and direct solution towards engineering better catalysts through identification of novel materials is required for a sustainable energy system. Perovskite oxides have emerged as potential candidates to replace the less economically attractive Pt and IrO2 water splitting catalysts. In this work, excellent electrical conductivity (980 S cm−1) was found for the double perovskite of composition GdBa0.6Sr0.4Co2O6−δ which is consistent with a better oxygen evolution reaction activity with the onset polarisation of 1.51 V with respect to a reversible hydrogen electrode (RHE). GdBa1−xSrxCo2O6−δ with increasing Sr content was found to crystallise in the higher symmetry tetragonal P4/mmm space group in comparison with the undoped GdBaCo2O6−δ which is orthorhombic (Pmmm), and yields higher oxygen uptake, accompanied by higher Co oxidation states. This outstanding electrochemical performance is explained by the wider carrier bandwidth, which is a function of Co–O–Co buckling angles and Co–O bond lengths. Furthermore the higher oxygen evolution activity was observed despite the formation of non-lattice oxides (mainly hydroxide species) and enrichment of alkaline earth ions on the surface.

  5. A co-precipitation preparation, crystal structure and photoluminescent properties of Er5%:Gd{sub 2}O{sub 3} nanorods

    Energy Technology Data Exchange (ETDEWEB)

    Boopathi, G., E-mail: psixboopathi@gmail.com; Mohan, R. [Department of Physics, Presidency College, Chennai - 600 005 (India); Raj, S. Gokul [Department of Physics, VEL TECH UNIVERSITY, Avadi, Chennai - 600 062 (India); Kumar, G. Ramesh [Department of Physics, University College of Engineering Arni, Anna University Chennai, Arni - 632 317 (India)

    2015-06-24

    An inexpensive preparation method is being reported for obtaining erbium doped gadolinium oxide (Er5%:Gd{sub 2}O{sub 3}) nanoscale rods. The elongated nanoscale systems, as-formed through a co-precipitation process, are characterized by using X-ray powder diffraction (XRD) patterns, scanning electron microscopy (SEM) with energy dispersive X-ray (EDX) mapping, Ultra Violet-visible (UV-vis.) absorption spectroscopy and photoluminescence (PL) spectroscopy. In addition, the Williamson–Hall (W–H) plot is also performed to distinguish the effect of crystalline size-induced broadening and strain-induced broadening at full-width at half-maximum (FWHM) of the XRD profile. The XRD patterns of as-formed and calcined products show that the phase confirmation. As revealed from the SEM micrographs, the morphology of the products show that the rod-like nanoparticles. The EDX micrographs show that the presence of elements in our samples. The band gap values in calcined samples are found to be in the range of 3.569 eV. Upon 230 nm excitation on calcined samples, three broad emission peaks are observed from PL studies. The possible mechanism for the formation of Er5%:Gd{sub 2}O{sub 3} nanorods is briefly discussed.

  6. Achieving a table-like magnetocaloric effect and large refrigerant capacity in in situ multiphase Gd65Mn25Si10 alloys obtained by crystallization treatment

    International Nuclear Information System (INIS)

    Shen, X Y; Zhong, X C; Huang, X W; Mo, H Y; Feng, X L; Liu, Z W; Jiao, D L

    2017-01-01

    In situ multiphase structure Gd 65 Mn 25 Si 10 alloys were fabricated by melt spinning and subsequent crystallization treatment. In the process of crystallization, the α -Gd, GdMn 2 and Gd 5 Si 3 phases precipitate in the amorphous matrix in turn. The Curie temperature ( T C ) values for the α -Gd crystallization phase and amorphous matrix can be tailored by tuning the crystallization treatment time. All three multiphase alloys obtained by crystallization treatment at 637 K for 20, 30 and 40 min, respectively, undergo multiple successive magnetic phase transitions. A table-like magnetic entropy change over a wide temperature range (∼90–120 K) and a large full width at half maximum (Δ T FWHM ) magnetic entropy change (∼230 K) were achieved in the above-mentioned crystallized alloys, resulting in large refrigerant capacities (RCs). The enhanced RCs of the three crystallized alloys for a magnetic field change of 0–5 T are in the range of 541–614 J kg −1 . Large Δ T FWHM and RC values and a table-like (−Δ S M ) max feature obtained in in situ multiphase Gd 65 Mn 25 Si 10 crystallized alloys make them suitable for potential application in efficient Ericsson-cycle magnetic refrigeration working in a temperature range from 74 to 310 K. (paper)

  7. The elastic and magnetic properties of a single-crystal Gd-40%Y alloy

    International Nuclear Information System (INIS)

    Palmer, S.B.; Isci, C.; Hukin, D.

    1977-01-01

    The five independent single-crystal elastic constants of hexagonal Gd-40%Y have been measured in the temperature range 4.2 to 300 K and in magnetic fields of up to 7 T. This temperature and magnetic field range covers the different magnetic states of the material and has allowed the magnetic phase diagram to be constructed from the anomalies present in the elastic constants and associated ultrasonic attenuation. At low temperatures and low fields the material does not follow Dy and Tb-50%Ho in transforming from an antiferromagnetic to a ferromagnetic phase, but exhibits a variety of more complicated magnetic structures. (author)

  8. Electronic Structure of GdCuGe Intermetallic Compound

    Science.gov (United States)

    Lukoyanov, A. V.; Knyazev, Yu. V.; Kuz'min, Yu. I.

    2018-04-01

    The electronic structure of GdCuGe intermetallic compound has been studied. Spin-polarized energy spectrum calculations have been performed by the band method with allowance for strong electron correlations in the 4 f-shell of gadolinium ions. Antiferromagnetic ordering of GdCuGe at low temperatures has been obtained in a theoretical calculation, with the value of the effective magnetic moment of gadolinium ions reproduced in fair agreement with experimental data. The electronic density of states has been analyzed. An optical conductivity spectrum has been calculated for GdCuGe; it reveals specific features that are analogous to the ones discovered previously in the GdCuSi compound with a similar hexagonal structure.

  9. (RE) ions (RE = La, Pr, Nd, Sm, Gd and Dy) in crystal and ...

    Indian Academy of Sciences (India)

    Unknown

    Abstract. Crystal behaviours such as crystallization temperature (amorphous to tetragonal (t) zirconia), tendency of phase transformation (tetragonal to monoclinic (m) zirconia) and lattice strain were studied with mechanical property e.g. tensile strength of sol–gel derived ZrO2–2 mol% RE2O3 (RE = La, Pr, Nd, Sm, Gd.

  10. Influence of Y, Gd and Sm on the glass forming ability and thermal crystallization of aluminum based alloy

    International Nuclear Information System (INIS)

    Aliaga, L.C.R.; Bolfarini, C.; Kiminami, C.S.; Botta Filho, W.J.; Danez, G.P.

    2010-01-01

    Al-based amorphous alloys represent an important family of metals and a great scientific activity has been devoted to determine the main features of both glass forming ability (GFA) and crystallization behavior in order to have a comprehensive framework aimed at potential technological applications. Nowadays, it is well known that the best Al-based amorphous alloys are formed in ternary systems such as Al- RE-TM, where RE is a rare earth and TM a transition metal. This paper presents results of research in Al 85 Ni 10 RE 5 alloys (RE = Y, Gd and Sm). Amorphous ribbons were processed by melt-spinning under the same conditions and subsequently characterized by x-ray diffraction (XRD) and differential scanning calorimetry (DSC). Results show appreciable micro structural differences as function of the rare earth, thus crystal is obtained for Y, nano-glassy for Gd and, fully amorphous structure for Sm. (author)

  11. Calculation of the band structure of GdCo2, GdRh2 e GdIr2 by the APW method

    International Nuclear Information System (INIS)

    Carvalho, J.A.B. de.

    1974-03-01

    The band structure of GdCo 2 , GdRh 2 , GdIr 2 has been calculated by the APW method. A histogram of the density of states is presented for each compound. The bands are transition-metal-like, with s-d hybridization near the Fermi level. The 5d character near the Fermi level increases as one goes from Co to Ir

  12. Crystal growth, spectroscopic and CW laser properties of Nd0.03Lu2.871Gd0.099Al5O12 crystal

    Science.gov (United States)

    Di, J. Q.; Xu, X. D.; Cheng, S. S.; Li, D. Z.; Zhou, D. H.; Wu, F.; Zhao, Z. W.; Xu, J.

    2011-11-01

    Nd0.03Lu2.871Gd0.099Al5O12 (Nd:LuGdAG) crystal was grown by the Czochralski method. The absorption, fluorescence spectra and fluorescence lifetime of Nd:LuGdAG crystal at room temperature were investigated for the first time. We reported the continuous-wave (CW) Nd:LuGdAG laser operation under diode pumping. Output power of 1.43 W at 1064 nm was achieved with a slope efficiency of 34.1%. All the results show that Nd:LuGdAG crystal is a promising laser material.

  13. Crystal structure and prediction.

    Science.gov (United States)

    Thakur, Tejender S; Dubey, Ritesh; Desiraju, Gautam R

    2015-04-01

    The notion of structure is central to the subject of chemistry. This review traces the development of the idea of crystal structure since the time when a crystal structure could be determined from a three-dimensional diffraction pattern and assesses the feasibility of computationally predicting an unknown crystal structure of a given molecule. Crystal structure prediction is of considerable fundamental and applied importance, and its successful execution is by no means a solved problem. The ease of crystal structure determination today has resulted in the availability of large numbers of crystal structures of higher-energy polymorphs and pseudopolymorphs. These structural libraries lead to the concept of a crystal structure landscape. A crystal structure of a compound may accordingly be taken as a data point in such a landscape.

  14. Czochralski growth and optical properties of Li 6Gd 1-xEu x(BO 3) 3 ( x=0-1) single crystals

    Science.gov (United States)

    Yavetskiy, R. P.; Dolzhenkova, E. F.; Dubovik, M. F.; Korshikova, T. I.; Tolmachev, A. V.

    2005-04-01

    It was shown that a continuous series of Li 6Gd 1-xEu x(BO 3) 3 solid solutions exist within the whole concentration range ( x=0-1). Li 6Gd 1-xEu x(BO 3) 3 ( x=0-0.03; 1) single crystals up to 25 mm in length and up to 20 mm in diameter have been grown by the Czochralski method. The structural perfection of the crystals has been estimated from etch patterns and XPA analysis results. The optical absorption and thermally stimulated luminescence of the grown crystals has been studied.

  15. Solid Solubility in Cu5Gd1−xCax System: Structure, Stability, and Hydrogenation

    Directory of Open Access Journals (Sweden)

    Andraž Kocjan

    2017-01-01

    Full Text Available We report on synthesis and characterization of a novel group of compounds based on copper, gadolinium, and calcium. Cu-Ca and Cu-Gd binaries were previously studied while Ca and Gd are known to be immiscible themselves. The effects of substituting Gd with Ca in Cu5Gd1-xCax compounds (0≤x≤1 were studied by investigating the phase stability and crystal structure of the resulting new compounds in five specimens with x = 0, 0.33, 0.50, 0.66, and 1, respectively. The samples produced by melt-spinning had hexagonal P6/mmm structure, irrespective of Ca amount (x, where lattice parameters varied with x linearly. This is an indication of good solid solubility under the preparation conditions. A slower cooling upon arc-melting caused the liquid phase separation into Cu4.5Gd and Cu-Ca compounds. Using TEM, rapidly solidified ribbons (Cu5Gd0.5Ca0.5 were investigated and the formation of a homogeneous ternary phase with a nearly nominal stoichiometric composition and minor amounts of Cu-Ca secondary phase was observed. Using DSC and HT XRD, we found that these systems are stable at least up to 400°C. Upon a 16-hour hydrogenation at 1 bar and 300°C, all specimens absorbed about 0.5 wt.% of hydrogen. This caused changes in structure with the formation of pure Cu and H2Gd1-xCax solid solution.

  16. Ab initio study of the structural, electronic, elastic and magnetic properties of Cu2GdIn, Ag2GdIn and Au2GdIn

    International Nuclear Information System (INIS)

    Berri, Saadi; Maouche, Djamel; Zerarga, Fares; Medkour, Youcef

    2012-01-01

    We preformed first-principle calculations for the structural, electronic, elastic and magnetic properties of Cu 2 GdIn, Ag 2 GdIn and Au 2 GdIn using the full-potential linearized augmented plane wave (FP-LAPW) scheme within the generalized gradient approximation by Wu and Cohen (GGA-WC), GGA+U, the local spin density approximation (LSDA) and LSDA+U. The lattice parameters, the bulk modulus and its pressure derivative and the elastic constants were determined. Also, we present the band structures and the densities of states. The electronic structures of the ferromagnetic configuration for Heusler compounds (X 2 GdIn) have a metallic character. The magnetic moments were mostly contributed by the rare-earth Gd 4f ion.

  17. Electron spin resonance of Gd in the nuclear cooling agent: PrNi5 single crystals

    International Nuclear Information System (INIS)

    Levin, R.; Davidov, D.; Grayevsky, A.; Shaltiel, D.; Zevin, V.

    1980-01-01

    The ESR of Gd in single crystals of PrNi 5 is observed to exhibit significant angular dependence of the resonance position and linewidth at low temperatures. This is interpreted in terms of the axial spin Hamiltonian which takes the anisotropic susceptibility and the Gd-Pr exchange into consideration. From lineshape analysis the axial crystal field parameter and isotropic Gd-Pr exchange are derived. The Gd ESR linewidth increases with temperature; the thermal broadening is angularly dependent. This is similar to that observed for the Pr NMR in PrNi 5 single crystals. Both the NMR and ESR thermal broadenings are attributed to low-frequency fluctuations of the Pr ions induced by the Pr-Pr exchange coupling. A model for hexagonal Van-Vleck compounds is given and with the linewidth enables the Pr-Pr exchange coupling, under the assumption of a Gaussian or a Lorenzian distribution of the low-frequency fluctuation spectra, to be extracted. It is suggested that the angular dependence of the ESR thermal broadening is due to the Gd-Pr exchange coupling. (UK)

  18. Crystal Growth and Glass-Like Thermal Conductivity of Ca3RE2(BO34 (RE = Y, Gd, Nd Single Crystals

    Directory of Open Access Journals (Sweden)

    L. V. Gudzenko

    2017-03-01

    Full Text Available Crystal growth and thermal properties of binary borates, Ca3RE2(BO34 (RE = Y, Gd, Nd, are considered promising crystals for laser applications. These single crystals were grown by the Czochralski method. The crystal and defect structure were characterized. Volumetric chemical methods without prior separation of the components were developed and applied for the determination of the dependence of chemical compositions of the crystals on the growth conditions. The thermal conductivity was investigated in the 50–300 K range. The character of the temperature dependence of thermal conductivity was found to be similar to that of glass. The possible reasons of the observed features of the thermal conductivity were analyzed.

  19. Optical properties and radiation response of Ce3+-doped GdScO3 crystals

    International Nuclear Information System (INIS)

    Yamaji, Akihiro; Fujimoto, Yutaka; Futami, Yoshisuke; Yokota, Yuui; Kurosawa, Shunsuke; Kochurikhin, Vladimir; Yanagida, Takayuki; Yoshikawa, Akira

    2012-01-01

    10%-Ce doped GdScO 3 perovskite type single crystal was grown by the Czochralski process. The Ce concentration in the crystal was measured. No impurity phases were observed by powder X-ray diffraction analysis. We evaluated the optical and radiation properties of the grown crystal. Ce:GdScO 3 crystal showed photo- and radio-luminescence peaks due to Ce 3+ of 5d-4f transition and colour centre. The photoluminescence decay time was sub-ns order. The relative light yield under 5.5 MeV alpha-ray excitation was calculated to be approximately 9% of BGO. (copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  20. PtxGd alloy formation on Pt(111): Preparation and structural characterization

    DEFF Research Database (Denmark)

    Ulrikkeholm, Elisabeth Therese; Pedersen, Anders Filsøe; Vej-Hansen, Ulrik Grønbjerg

    2016-01-01

    Pt x Gd single crystals have been prepared in ultra high vacuum (UHV). This alloy shows promising catalytic properties for the oxygen reduction reaction. The samples were prepared by using vacuum deposition of a thick layer of Gd on a sputter cleaned Pt(111) single crystal, resulting in a ∼63nm...

  1. Double ferromagnetism in single-crystal Gd-Y-Lu alloys

    International Nuclear Information System (INIS)

    Ito, T.; Oka, M.; Legvold, S.; Beaudry, B.J.

    1984-01-01

    Magnetization, electrical resistivity, specific-heat and thermal-expansion measurements have been made on Gd-Y-Lu single crystals. Low isofield magnetization data for the a-axis sample of Gd 75 Y/sub 17.5/ Lu/sub 7.5/ exhibit two different Curie-Weiss regimes, which suggests double ferromagnetism. Electrical resistivity, specific-heat, and thermal-expansion data show two anomalies at the transition temperatures. The anomaly at 231.5 K shows a lambda-type second-order phase transition and the anomaly at 223 K shows a sharp spike first-order phase transition

  2. Magnetic behaviour of Tb impurities in Gd andY single crystals: a nuclear orientation study

    Science.gov (United States)

    Trhlík, M.; Brewer, W. D.; Kuriplach, J.; Sedlák, B.; Dupák, J.

    1993-03-01

    The low temperature nuclear orientation of160Tb impurities in Gd andY single crystals has been studied in the temperature range 7 40 mK andin the external magnetic field range 0 7.3 T applied along a-, b- and c-crystal axes. In the case of Tb in Gd we found a considerable noncollinearity of the Tb magnetic moment with respect to the magnetic external field direction even for high B ext. In the case of Tb in Y the results cannot be described by a simple model, taking into account the simultaneous influence of the crystal andexternal magnetic fields. Some new proposals for interpretation of the experimental dat are given.

  3. Spectroscopic analysis and laser performance of Tm3+ : NaGd(MoO4)2 crystal

    International Nuclear Information System (INIS)

    Guo Weijie; Chen Yujin; Lin Yanfu; Gong Xinghong; Luo Zundu; Huang Yidong

    2008-01-01

    Detailed polarized spectral properties of Tm 3+ : NaGd(MoO 4 ) 2 crystal have been investigated. The room temperature absorption and fluorescence spectra were recorded. The fluorescence decay mechanisms of the 1 G 4 and 3 H 4 multiplets in Tm 3+ : NaGd(MoO 4 ) 2 crystal were discussed. Room temperature quasi-cw 1.9 μm laser emission from the Ti : sapphire laser pumped Tm 3+ : NaGd(MoO 4 ) 2 crystal has been demonstrated. The maximum output power of 170 mW has been achieved with a slope efficiency of 25%

  4. On improvement of scintillation characteristics of Gd2SiO5:Ce crystals by thermal treatment

    International Nuclear Information System (INIS)

    Bondar, Valery G.; Grinyov, Boris V.; Katrunov, Konstantin A.; Lisetski, Longin N.; Nagornaya, Lyudmila L.; Ryzhikov, Vladimir D.; Spasov, Vladimir G.; Starzhinskiy, Nikolai; Tamulaitis, Gintautas

    2005-01-01

    Effects of thermal treatment of Gd 2 SiO 5 :Ce crystals at T∼0.7T m under low pressure on their optical and scintillation properties were studied. It is shown that thermal treatment in the atmosphere with the chemical potential of ∼40 J mol -1 decreases the absorption in the UV region and substantially improves the crystal transparency in the region of intrinsic emission peaked at 427 nm.Narrowing of the emission band due to suppression of the long-wave component in the range of 520-560 nm, light output increase by 7-10%, decrease of the emission decay time, and improvement of thermal stability of the luminescence yield were also observed. Transformations of the ensemble of structural defects in cerium-activated gadolinium oxyorthosilicate crystals are under discussion

  5. A model for the magnetic domain structure of Gd at 77K

    International Nuclear Information System (INIS)

    Corner, W.D.; Saad, F.M.; Jones, D.W.; Jordan, R.G.

    1978-01-01

    Magnetic domain structures have been observed on planes perpendicular to the c and b axes of Gd crystals at 77K. Various types of domain boundary which might be found in an easy-cone ferromagnet are discussed. A model is presented which is consistent with observations. In this the easy-cone structure is maintained, but it is assumed that owing to the lower basal-plane anisotropy the magnetization component in the basal plane may change in direction within a single domain. (author)

  6. Thermal conductivity of ferrimagnet GdBaMn2O5.0 single crystals

    Directory of Open Access Journals (Sweden)

    J. C. Wu

    2017-05-01

    Full Text Available GdBaMn2O5.0 is a double-perovskite ferrimagnet consisting of pyramidal manganese layers. In this work, we study the in-plane and the c-axis thermal conductivities of GdBaMn2O5.0 single crystals at low temperatures down to 0.3 K and in high magnetic fields up to 14 T. The κc(T curve shows a broad hump below the Néel temperature (TN = 144 K, which indicates the magnon heat transport along the c axis. Whereas, the κa(T shows a kink at TN, caused by a magnon-phonon scattering effect. This anisotropic behavior is caused by the anisotropy of spin interactions along different directions. At very low temperatures, magnetic-field-induced changes of κa and κc, which is likely due to phonon scattering by free Gd3+ spins, is rather weak. This indicates that the spin coupling between Gd3+ and Mn2+/Mn3+ is rather strong at low temperatures.

  7. Type-II second-harmonic-generation properties of YCOB and GdCOB single crystals.

    Science.gov (United States)

    Liu, Yanqing; Qi, Hongwei; Lu, Qingming; Yu, Fapeng; Wang, Zhengping; Xu, Xinguang; Zhao, Xian

    2015-02-09

    As excellent nonlinear optical (NLO) crystals, YCa(4)O(BO(3))(3) (YCOB) and GdCa(4)O(BO(3))(3) (GdCOB) have been paid much attention since their first appearance in 1990's. From that time to now, almost all of related researches and applications have focused on their type-I phase-matching (PM) configurations which possess large effective NLO coefficient (d(eff)). In this paper, type-II second-harmonic-generation (SHG) properties of these two crystals are reported, including PM curve, d(eff), angular acceptance and walk-off angle. Both of the type-II SHG experiments for 1064 and 1320 nm have indicated that the optimum directions which have maximum d(eff) locate in the second octant, i.e. (90° crystal, the largest type-II SHG conversion efficiency of a 1064 nm Nd:YAG pico-second laser is 55%, which reaches the same level of the optimum type-I sample. To our knowledge this is the first time that type-II SHG performance of YCOB and GdCOB crystals is investigated intensively. Our research has shown that the smaller d(eff) of type-II PM can be compensated by its larger angular acceptance and less beam walk-off. The same level SHG conversion efficiency implies for such type crystals the type-II components have the potential to replace type-I ones and obtain important NLO applications in the future.

  8. Structural and magnetic properties of Gd(Cosub(x)Irsub(1-x))2

    International Nuclear Information System (INIS)

    Chiu, L.B.; Elliston, P.R.; Stewart, A.M.; Taylor, K.N.R.

    1979-01-01

    The crystal structure and magnetic properties of the pseudobinary system Gd(Cosub(x)Irsub(1-x)) 2 are reported. The compounds crystallise in the C15 Laves phase with a sudden lattice contraction at x = 0.4. Magnetic measurements indicate that Co develops a magnetic moment for x > 0.4. The onset of this moment is coincident with a sudden contraction of the lattice. Electron spin resonance measurements of g shift and linewidth also show sharp increases at x = 0.4. The correlated changes in the various properties are interpreted as due to a movement of the Fermi level as Co is substituted for Ir. (author)

  9. Preparation of fine single crystals of magnetic superconductor RuSr2GdCu2O8‑δ by partial melting

    Science.gov (United States)

    Yamaki, Kazuhiro; Bamba, Yoshihiro; Irie, Akinobu

    2018-03-01

    In this study, fine uniform RuSr2GdCu2O8‑δ (RuGd-1212) single crystals have been successfully prepared by partial melting. Synthesis temperature could be lowered to a value not exceeding the decomposition temperature of RuGd-1212 using the Sr–Gd–Cu–O flux. The crystals grown by alumina boats are cubic, which coincides with the result of a previous study of RuGd-1212 single crystals using platinum crucibles. The single crystals were up to 15 × 15 × 15 µm3 in size and their lattice constants were consistent with those of polycrystalline samples reported previously. Although the present size of single crystals is not sufficient for measurements, the partial melting technique will be beneficial for future progress of research using RuGd-1212 single crystals. Appropriate nominal composition, sintering atmosphere, and temperature are essential factors for growing RuGd-1212 single crystals.

  10. Structural, Magnetic and Microwave Properties of Nanocrystalline Ni-Co-Gd Ferrites

    Science.gov (United States)

    Nikzad, Alireza; Parvizi, Roghaieh; Rezaei, Ghasem; Vaseghi, Behrooz; Khordad, Reza

    2018-02-01

    A series of Co- and Gd-substituted NiFe2O4 ferrite nanoparticles with the formula Ni1- x Co x Fe2- y Gd y O4 (where x = 0.0-1.0 and y = 0.0-0.1) have been successfully synthesized using a hydrothermal method. X-ray diffraction and field emission scanning electron microscopy results indicated that a highly crystallized spherical ferrite nanoparticle structure was obtained along with an increase in the lattice parameters. Compositional analysis of the prepared nanoferrite powders has been carried out using energy-dispersive x-ray (EDX) spectra. The EDX analysis reveals the presence of Ni, Co, Gd and Fe elements in the specimens. Magnetization and the coercive field improved dramatically with an increase in the amount of cobalt and gadolinium added, attributed to the redistribution of cations in the spinel nanoferrite structure. Saturation magnetization and coercivity values up to 99 emu/g and 918 Oe, respectively, were measured using a vibration sample magnetometer at room temperature. Comparative microwave absorption experiments demonstrated that the reflection loss (RL) properties enhanced with increasing substitution of cations in the Ni-ferrite spinel structure for an absorber thickness of 1.8 mm. A maximum RL of - 26.7 dB was obtained for substituted Ni-Co-Gd nanoferrite with x = 1.0 and y = 0.1 at a frequency of 9.4 GHz with a bandwidth of 3.6 GHz (RL ≤ - 10 dB). Experimental results revealed that the synthesized nanoparticles possessed great potential in microwave absorption applications.

  11. Polarized spectroscopic properties of Er3+:Gd2SiO5 crystal and evaluation of Er3+:Yb3+:Gd2SiO5 crystal as a 1.55 μm laser medium

    International Nuclear Information System (INIS)

    Wang, H.; Huang, J.H.; Gong, X.H.; Chen, Y.J.; Lin, Y.F.; Luo, Z.D.; Huang, Y.D.

    2016-01-01

    An Er 3+ -doped Gd 2 SiO 5 single crystal with high optical quality has been grown by the Czochralski method. Polarized absorption and fluorescence spectra and fluorescence lifetime of the crystal were measured at room temperature. Intensity parameters, spontaneous emission probabilities, fluorescence branching ratios, and radiative lifetimes were estimated on the basis of the Judd–Ofelt theory. Besides, potentiality of 1.55 μm laser emission in an Er 3+ –Yb 3+ co-doped Gd 2 SiO 5 crystal was evaluated.

  12. Growth and laser characterization of mixed Nd:Lu xGd 1-xVO 4 laser crystals

    Science.gov (United States)

    Yu, Haohai; Yu, Yonggui; Zhang, Huaijin; Wang, Zhengping; Wang, Jiyang; Cheng, Xiufeng; Shao, Zongshu; Jiang, Minhua

    2006-08-01

    A new series Nd:Lu xGd 1-xVO 4 ( x=0.14, 0.32, 0.50, 0.61, 0.70 and 0.80) mixed laser crystals have been successfully grown by the Czochralski method. The X-ray powder diffraction (XRPD) analysis shows that the as-grown mixed crystals possess the ZrSiO 4 structure. The cell parameters are found to decrease with an increase of x. The optical absorption spectra of the mixed crystals have been measured at room temperature, and five strong-absorption bands centered at the wavelengths of 531, 594, 752, 807 and 880 nm have been revealed in all crystals. They are assigned to the different spin- and electric-dipole-allowed transition from the ground state to the 2K 13/2+ 4G 7/2+ 4G 9/2, 4G 5/2+ 2G 7/2, 4F 7/2+ 4S 3/2, 4F 5/2+ 2H 9/2 and 4F 3/2 energy levels, respectively. A continuous-wave (CW) laser output has been achieved with the mixed crystals at 1.06 μm under laser diode pumping. The maximum CW output power of 377.4 mW has been obtained with the pump power of 2 W, and the corresponding optical conversion efficiency is 18.8%.

  13. Structural and magnetic properties of Gd-doped ZnO

    KAUST Repository

    Bantounas, Ioannis

    2014-01-01

    We use density functional theory to investigate structural and magnetic properties of Gd doped ZnO, accounting for the impurity 4f states using the GGA + U method. (i) We calculate the binding energy of forming [Gd-Gd] dimers, [VO - GdZn] and [VZn - GdZn] complexes and find that while the formation of [VZn - GdZn] is favourable, [GdZn - GdZn] and [VO - GdZn] complexes are less likely to form. Next, (ii) we investigate the spacial arrangement of two (and three) GdZn impurities in a 3 × 3 × 2 supercell and find that the magnetic impurities are energetically favourable when occupying distant lattice sites. Finally, we study the nature of interactions between the magnetic impurities (iii) for Gd in nearest-neighbour and non-nearest-neighbour Zn sites, (iv) in the presence of Zn or O vacancies, and (v) with and without additional charge carriers. Our results show mainly paramagnetic behaviour. In a few cases, e.g. magnetic impurities occupying in-plane nearest-neighbour zinc sites with n-type carrier doping, weak ferromagnetic coupling is observed. This magnetic ordering is of the order of a few meV and can be easily destroyed by thermal fluctuations. We thus expect Gd:ZnO to show paramagnetic behaviour at temperatures approaching room temperature.

  14. EPR study of Gd sup 3 sup + centres in Tl sub 2 ZnF sub 4 crystals

    CERN Document Server

    Arakawa, M; Ebisu, H; Takeuchi, H

    2003-01-01

    EPR measurements have been made at room temperature on Tl sub 2 ZnF sub 4 crystals doped with Gd sup 3 sup + and co-doped with Gd sup 3 sup + and Li sup +. For crystals doped only with Gd sup 3 sup + , a spectrum with tetragonal symmetry (A centre) is observed. For co-doped crystals new spectra with tetragonal (B centre) and monoclinic (C centre) symmetries are observed in place of the spectrum of the A centre. The A centre is identified as the substitutional Gd sup 3 sup + ion at a Zn sup 2 sup + site in six-fold coordination without any local charge compensation in its immediate neighbourhood. On the basis of spin Hamiltonian separation analysis, the separated parameter b sub 2 sub a sub ( sub 1 sub ) for the C centre has a value close to the b sub 2 sup 0 parameter for the B centre. The B and C centres in co-doped crystals are ascribed to a Gd sup 3 sup + ion substituted for a Tl sup + site in nine-fold coordination, where the divalent excess positive charge on Gd sup 3 sup + is compensated by a Li sup + i...

  15. Structure of unliganded HSV gD reveals a mechanism for receptor-mediated activation of virus entry

    Energy Technology Data Exchange (ETDEWEB)

    Krummenacher, Claude; Supekar, Vinit M.; Whitbeck, J. Charles; Lazear, Eric; Connolly, Sarah A.; Eisenberg, Roselyn J.; Cohen, Gary H.; Wiley, Don C.; Carfi, Andrea (UPENN); (IRBM); (CHLMM)

    2010-07-19

    Herpes simplex virus (HSV) entry into cells requires binding of the envelope glycoprotein D (gD) to one of several cell surface receptors. The 50 C-terminal residues of the gD ectodomain are essential for virus entry, but not for receptor binding. We have determined the structure of an unliganded gD molecule that includes these C-terminal residues. The structure reveals that the C-terminus is anchored near the N-terminal region and masks receptor-binding sites. Locking the C-terminus in the position observed in the crystals by an intramolecular disulfide bond abolished receptor binding and virus entry, demonstrating that this region of gD moves upon receptor binding. Similarly, a point mutant that would destabilize the C-terminus structure was nonfunctional for entry, despite increased affinity for receptors. We propose that a controlled displacement of the gD C-terminus upon receptor binding is an essential feature of HSV entry, ensuring the timely activation of membrane fusion.

  16. Effect of Gd substitution on structure and spectroscopic properties of (Lu,Gd)2O3:Eu ceramic scintillator

    Science.gov (United States)

    Cao, Maoqing; Hu, Zewang; Ivanov, Maxim; Dai, Jiawei; Li, Chaoyu; Kou, Huamin; Shi, Yun; Chen, Haohong; Xu, Jiayue; Pan, Yubai; Li, Jiang

    2018-02-01

    In this paper, (Lu1-xGdx)2O3:Eu (x = 0, 0.1, 0.3, 0.5, 0.7, 0.9) ceramics were consolidated by the solid-state reaction method combined with vacuum sintering without sintering aids. We investigated the effect of the varying contents of Gd2O3 on the structure and spectroscopic properties of (Lu1-xGdx)2O3:Eu ceramics. X-ray diffraction (XRD) patterns indicate that proper amount of Gd2O3 can incorporate well with Lu2O3 and form Lu2O3-Gd2O3 solid solution. However, excessive Gd3+-doping in Lu2O3 will lead to the cubic phase transforming into monoclinic even hexagonal phase. The Gd3+ substitution no more than 50% of Lu2O3 enhances the radioluminescence, and reduces the fluorescence lifetime. Transmittance, photoluminescence, and radiation damage of the (Lu1-xGdx)2O3:Eu scintillation ceramics were also studied.

  17. Luminescence and light yield of (Gd2Y)(Ga3Al2)O12:Pr3+ single crystal scintillators

    Science.gov (United States)

    Lertloypanyachai, Prapon; Pathumrangsan, Nichakorn; Sreebunpeng, Krittiya; Pattanaboonmee, Nakarin; Chewpraditkul, Weerapong; Yoshikawa, Akira; Kamada, Kei; Nikl, Martin

    2017-06-01

    Praseodymium-doped (Gd2Y)(Ga3Al2)O12 (GYGAG: Pr) single crystals are grown by the micro-pulling down method with different Pr concentrations. The energy transfer process between Pr3+ and Gd3+ is investigated by photoluminescence excitation (PLE) and emission (PL) spectra measurements. Photoelectron yield measurements are carried out using photomultiplier. At 662 keV γ-rays, photoelectron yield of 2520 phe/MeV obtained for the GYGAG: Pr (0.01%) sample is larger than that of 1810 phe/MeV obtained for BGO crystal. Light yield degradation for the GYGAG: Pr scintillators is presumably due to the energy transfer from 5d state of Pr3+ to 4f state of Gd3+ together with the concentration quenching in the Gd3+-sublattice.

  18. In pursuit of the rhabdophane crystal structure: from the hydrated monoclinic LnPO{sub 4}.0.667H{sub 2}O to the hexagonal LnPO{sub 4} (Ln = Nd, Sm, Gd, Eu and Dy)

    Energy Technology Data Exchange (ETDEWEB)

    Mesbah, Adel, E-mail: adel.mesbah@cea.fr [ICSM, UMR 5257 CNRS – CEA – ENSCM – Université de Montpellier, Site de Marcoule - Bât 426, BP 17171, 30207 Bagnols/Cèze (France); Clavier, Nicolas [ICSM, UMR 5257 CNRS – CEA – ENSCM – Université de Montpellier, Site de Marcoule - Bât 426, BP 17171, 30207 Bagnols/Cèze (France); Elkaim, Erik [Synchrotron SOLEIL, L' Orme des Merisiers, Saint-Aubin, BP 48, 91192 Gif-sur-Yvette Cedex (France); Szenknect, Stéphanie; Dacheux, Nicolas [ICSM, UMR 5257 CNRS – CEA – ENSCM – Université de Montpellier, Site de Marcoule - Bât 426, BP 17171, 30207 Bagnols/Cèze (France)

    2017-05-15

    The dehydration process of the hydrated rhabdophane LnPO{sub 4}.0.667H{sub 2}O (Ln = La to Dy) was thoroughly studied over the combination of in situ high resolution synchrotron powder diffraction and TGA experiments. In the case of SmPO{sub 4}.0.667H{sub 2}O (monoclinic, C2), a first dehydration step was identified around 80 °C leading to the formation of SmPO{sub 4}.0.5H{sub 2}O (Monoclinic, C2) with Z =12 and a =17.6264(1) Å, b =6.9704(1) Å, c =12.1141(1) Å, β=133.74(1) °, V =1075.33(1) Å{sup 3}. In agreement with the TGA and dilatometry experiments, all the water molecules were evacuated above 220 °C yielding to the anhydrous form, which crystallizes in the hexagonal P3{sub 1}21 space group with a =7.0389(1) Å, c =6.3702(1) Å and V =273.34(1) Å{sup 3}. This study was extended to selected LnPO{sub 4}.0.667H{sub 2}O samples (Ln= Nd, Gd, Eu, Dy) and the obtained results confirmed the existence of two dehydration steps before the stabilization of the anhydrous form, with the transitory formation of LnPO{sub 4}.0.5H{sub 2}O. - Graphical abstract: The dehydration process of the rhabdophane SmPO{sub 4}.0.667H{sub 2}O was studied over combination of in situ high resolution synchrotron powder diffraction and TGA techniques, a first dehydration was identified around 80 °C leading to the formation of SmPO{sub 4}.0.5H{sub 2}O (Monoclinic, C2). Then above 220 °C, the anhydrous form of the rhabdophane SmPO{sub 4} was stabilized and crystallizes in the hexagonal P3{sub 1}21 space group. - Highlights: • In situ synchrotron powder diffraction was carried out during the dehydration of the rhabdopahe LnPO{sub 4}.0.667H{sub 2}O. • The heat of the rhabdophane LnPO{sub 4}.0.667H{sub 2}O leads to LnPO{sub 4}.0.5H{sub 2}O then to anhydrous rhabdophane LnPO{sub 4}. • LnPO{sub 4}.0.5H{sub 2}O (monoclinic, C2) and LnPO{sub 4} (Hexagonal, P3{sub 1}21) were solved over the use of direct methods.

  19. Syntheses, structure determination, magnetic and thermoelectric properties of quasicrystal approximants in RE-Au-SM systems (RE = Gd, Tb and Yb and SM = Si, Ge)

    OpenAIRE

    Gebresenbut, Girma Hailu

    2014-01-01

    In this study, new compositions of Tsai-type 1/1 quasicrystal approximants Gd(14)Au(70)Si(16), Gd(14)Au(67)Ge(19), Tb(14)Au(70)Si(16) and Yb(16)Au(65)Ge(19)are synthesized using both self-flux and arc-melting-annealing techniques. Both syntheses routes resulted single phase samples. The crystal structures of the compounds are determined by collecting single crystal X-ray and/or powder X-ray and powder neutron diffraction intensities.  The atomic structure refinements indicated that the compou...

  20. Characterization of mixed Nd :LuxGd1-xVO4 laser crystals

    Science.gov (United States)

    Yu, H. H.; Zhang, H. J.; Wang, Z. P.; Wang, J. Y.; Yu, Y. G.; Cheng, X. F.; Shao, Z. S.; Jiang, M. H.; Ling, Z. C.; Xia, H. R.

    2007-06-01

    A series of laser crystals Nd :LuxGd1-xVO4 (x=0.14,0.32,0.50,0.61,0.70,0.80) was grown by the Czochralski method. The thermal properties, including the average linear thermal expansion coefficients, thermal diffusion coefficients, specific heats, and thermal conductivities, of the mixed crystals were obtained. The material constants Ms for the thermal stress resistance figure were calculated and showed that the thermal fracture limits of the mixed crystals should be comparable with that of Nd :YVO4. The polarization absorption spectra from 240to1000nm were measured at room temperature and the absorption cross sections at 809nm were calculated. Using the Judd-Ofelt theory, the theoretical radiative lifetimes were calculated and compared with the experimental results. Continuous wave laser performances were achieved with the mixed crystals at the wavelength of 1.06μm when they were pumped by a laser diode. Thermal, optical, and laser properties have shown variation as a function of x and proved that the mixed crystals are good laser materials.

  1. Structural and magnetic properties of Gd/Fe multilayers grown by pulsed laser deposition

    DEFF Research Database (Denmark)

    Kant, K. Mohan; Bahl, Christian Robert Haffenden; Pryds, Nini

    2010-01-01

    This work investigates the structural and the magnetic properties of Gd/Fe multilayered thin films grown by pulsed laser deposition onto Si (001) substrates at room temperature. he Fe layer thickness is varied from 70 to 150 nm and its effect on the structural and magnetic properties of Fe/Gd/Fe ...

  2. Crystal engineering: structure, property and beyond

    OpenAIRE

    Desiraju, Gautam R.

    2017-01-01

    Crystal engineering, which was considered to be crystal structure engineering, is now transforming into crystal property engineering. The same or similar crystal structures could have different properties while different crystal structures could have similar properties.

  3. Effects of Gd substitution on the structural and magnetic properties of strontium hexaferrites

    International Nuclear Information System (INIS)

    Litsardakis, G.; Manolakis, I.; Serletis, C.; Efthimiadis, K.G.

    2007-01-01

    The effect of Gd substitution in M-type strontium hexaferrites has been examined in two series of samples, (Sr 1-x Gd x )O.5.25Fe 2 O 3 and Sr 1-x Gd x Fe 12-x Co x O 19 , both prepared by the ceramic method, where x=0-0.40. The samples have been characterized by XRD, VSM and SEM-EDAX techniques. All substituted samples present primarily the hexaferrite structure. Sample (Sr 0.95 Gd x0.05 )O.5.25Fe 2 O 3 is single phase. Formation of impurity phases is affected by stoichiometry and presence of Co. In Sr-Gd samples, coercivity showed a maximum value of 305kA/m (3.8kOe) for x=0.20, while remanence and saturation magnetization did not decrease. Coercivity and magnetization in the Sr-Gd-Co series decreased steadily with substitution degree

  4. Incommensurate structure of GdBaCo2O5+δ(δ˜0.38)

    Science.gov (United States)

    Ishizawa, N.; Asaka, T.; Kudo, T.; Fukuda, K.; Abe, N.; Arima, T.

    2013-02-01

    The incommensurate structure of the GdBaCo2O5+δ (δ˜0.38) paramagnetic phase was studied using the single-crystal X-ray diffraction. The basic structure of the compound is a double-layered perovskite with an alternating layer sequence of [GdOδ]-[CoO2]-[BaO]-[CoO2] along the c axis. The crystal belongs to the five-dimensional superspace group P4/mmm(α00)0000(0α0)0000, α=0.3368(1), with a 1×1×2-type tetragonal fundamental unit cell of a=3.8934(1) Å and c=7.5267(1) Å. The structure was refined to R=0.028 for all the observed 2216 reflections with I>3σ(I), including 331 main reflections (R=0.017), 1039 observed first-order satellites (R=0.033), and 846 observed second-order satellites (R=0.045). The crystal has oxygen deficiency that occurs only in the [GdOδ] layer; however, it causes many positional modulations of the constituent atoms throughout the crystal in association with a valence fluctuation of Co between the divalent and trivalent states. Because the value of α was very close to 1/3, the structure was also investigated using both the commensurately modulated approach and the conventional three-dimensional approach assuming a 3×3×2 supercell of P4/mmm symmetry. These approaches successfully reproduced a prime structure of the compound that consists of intersecting CoO5 pyramidal arrays parallel to a or b axes. The bond valence sum and the charge neutrality principle suggested that the divalent and trivalent cobalt cations are distributed in an ordered way. The incommensurate approach also indicated the possible presence of a local disorder having a structural similarity with that of a high-temperature modification.

  5. Growth and properties of Nd:(Lu xGd 1-x) 3Ga 5O 12 laser crystal by Czochralski method

    Science.gov (United States)

    Jia, Zhitai; Tao, Xutang; Yu, Haohai; Dong, Chunming; Zhang, Jian; Zhang, Huaijin; Wang, Zhengping; Jiang, Minhua

    2008-10-01

    In this paper we report the growth and characterization of Nd:(Lu xGd 1-x) 3Ga 5O 12 crystal for the first time. The polycrystalline materials were synthesized by conventional solid-state reaction. Single crystal with good optical quality was successfully obtained and the dimensions of the as-grown crystal were Ø21 × 30 mm 3. X-ray powder diffraction studies confirm that the Nd:(Lu xGd 1-x) 3Ga 5O 12 crystal is isostructural with Gd 3Ga 5O 12 with unit cell parameter of 1.2361 nm which is less than that of Gd 3Ga 5O 12 crystal (1.2376 nm). The absorption and emission spectra of the crystal at room temperature have also been studied. Continuous-wave (CW) laser performance at 1.06 μm has been demonstrated on the crystal.

  6. Optical properties and radiation response of Ce{sup 3+}-doped GdScO{sub 3} crystals

    Energy Technology Data Exchange (ETDEWEB)

    Yamaji, Akihiro; Fujimoto, Yutaka; Futami, Yoshisuke; Yokota, Yuui; Kurosawa, Shunsuke [Institute of Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577 (Japan); Kochurikhin, Vladimir [General Physics Institute, 38 Vavilov Str., 119991 Moscow (Russian Federation); Yanagida, Takayuki [New Industry Creation Hatchery Center, Tohoku University, 6-6-10 Aramaki, Aoba-ku, Sendai 980-8579 (Japan); Yoshikawa, Akira [Institute of Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577 (Japan); New Industry Creation Hatchery Center, Tohoku University, 6-6-10 Aramaki, Aoba-ku, Sendai 980-8579 (Japan)

    2012-12-15

    10%-Ce doped GdScO{sub 3} perovskite type single crystal was grown by the Czochralski process. The Ce concentration in the crystal was measured. No impurity phases were observed by powder X-ray diffraction analysis. We evaluated the optical and radiation properties of the grown crystal. Ce:GdScO{sub 3} crystal showed photo- and radio-luminescence peaks due to Ce{sup 3+} of 5d-4f transition and colour centre. The photoluminescence decay time was sub-ns order. The relative light yield under 5.5 MeV alpha-ray excitation was calculated to be approximately 9% of BGO. (copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  7. Spherical and rod-like Gd2O3:Eu nanophosphors—Structural and ...

    Indian Academy of Sciences (India)

    5Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560 012, India ... hydrothermal product shows hexagonal Gd(OH)3:Eu3+ phase and it converts to pure cubic phase of Gd2O3:Eu3+ on calcination at 600◦C for 3 h. .... peaks using the Scherrer's equation (Klug and Alexander. 1954) d = 0·9 λ.

  8. Spherical and rod-like Gd2O3: Eu 3 nanophosphors—Structural and ...

    Indian Academy of Sciences (India)

    Home; Journals; Bulletin of Materials Science; Volume 35; Issue 4. Spherical and rod-like Gd2O3:Eu3+ nanophosphors—Structural and luminescent properties. N Dhananjaya H ... The strong red emission of cubic Gd2O3:Eu3+ nanophosphors by hydrothermal method are promising for high performance display materials.

  9. Magnesium substitutions in rare-earth metal germanides with the Gd5Si4 type. Synthesis, structure determination and magnetic properties of RE5-xMgxGe4 (RE=Gd-Tm, Lu and Y)

    Energy Technology Data Exchange (ETDEWEB)

    Sarrao, J L [Los Alamos National Laboratory; Thompson, Joe D [Los Alamos National Laboratory; Tobash, P H [UNIV. OF DE; Bobev, S [UNIV. OF DE

    2009-01-01

    A series of magnesium-substituted rare-earth metal germanides with a general formula RE{sub 5-x}Mg{sub x}Ge{sub 4} (x {approx} 1.0-2.3; RE =Gd-Tm, Lu, Y) have been synthesized by high-temperature reactions and structurally characterized by single-crystal X-ray diffraction. These compounds crystallize with the common Gd{sub 5}Si{sub 4} type in the orthorhombic space group Pnma (No. 62; Z =4; Pearson's code oP36) and do not appear to undergo temperature-induced crystallographic phase transitions down to 120 K. Replacing rare-earth metal atoms with Mg, up to nearly 45 % at., reduces the valence electron count and is clearly expressed in the subtle changes of the Ge-Ge and metal-metal bonding. Magnetization measurements as a function of the temperature and the applied field reveal complex magnetic structures at cryogenic temperatures, and Curie-Weiss paramagnetic behavior at higher temperatures. The observed local moment magnetism is consistent with RE+ ground states in all cases. In the magnetically ordered phases, the magnetization cannot reach saturation in fields up to 50 kOe. The structural trends across the series and the variations of hte magnetic properties as a function of the Mg content are also discussed. KEYWORDS: Rare-earth intermetallics, germanides, crystal structure,Gd{sub 5}Si{sub 4} type.

  10. Studies of the spin-Hamiltonian parameters and defect structures for Gd3+ ions in zircon-structure silicates MSiO4 (M=Zr, Hf, Th).

    Science.gov (United States)

    Yang, Wei-Qing; Zheng, Wen-Chen

    2011-09-01

    The spin-Hamiltonian parameters (g factors g∥, g⊥ and zero-field splittings b2(0), b4(0), b4(4), b6(0), b6(4)) for 4f7 ion Gd3+ at the tetragonal M4+ site of zircon-structure silicates MSiO4 (M=Zr, Hf, Th) are calculated from a diagonalization (of energy matrix) method. The Hamiltonian concerning this energy matrix contains the free-ion, crystal-field interaction and Zeeman interaction terms and the 56×56 energy matrix is constructed by considering the ground multiplet 8S7/2 and the excited multiplets 6L7/2 (L=P, D, F, G, H, I). The defect structures of Gd3+ centers in the three MSiO4 crystals are yielded from the calculation. The results are discussed. Copyright © 2011 Elsevier B.V. All rights reserved.

  11. Inhomogeneous ferrimagnetic-like behavior in Gd2/3Ca1/3MnO3 single crystals

    International Nuclear Information System (INIS)

    Haberkorn, N.; Larregola, S.; Franco, D.; Nieva, G.

    2009-01-01

    We present a study of the magnetic properties of Gd 2/3 Ca 1/3 MnO 3 single crystals at low temperatures, showing that this material behaves as an inhomogeneous ferrimagnet. In addition to small saturation magnetization at 5 K, we have found history dependent effects in the magnetization and the presence of exchange bias. These features are compatible with microscopic phase separation in the clean Gd 2/3 Ca 1/3 MnO 3 system studied

  12. Structural, magnetic and Mossbauer studies of TI doped Gd2Fe17-xTix and Gd2Fe16Ga1-xTix (0≤x≤1)

    Science.gov (United States)

    Pokharel, G.; Syed Ali, K. S.; Mishra, S. R.

    2015-05-01

    Magnetic compounds of the type Gd2Fe17-xTix and Gd2Fe16Ga1-xTix (x=0.0-1.0) were prepared by arc melting and their structural and magnetic properties were studied by X-ray diffraction (XRD), magnetometery and Mossbauer spectroscopy. The Rietveld analysis of X-ray data shows that these α-Fe free solid-solutions crystallize with Th2Ni17-type structure as main phase along with GdFe2 and TiFe2 as additional phases at higher, x≥0.5 contents. The unit cell volume expands with Ga and Ti content. The Rietveld analysis indicate that both Ti and Ga atoms prefer 12j and 12k sites in both compounds. The effect of Ti and co-substituted Ga-Ti on the bond length are quite different. The saturation magnetization Ms, at 300 K for Gd2Fe17-xTix and Gd2Fe16Ga1-xTix was found to decrease linearly with increasing Ti content. The Ms in both compounds at x=1 reduced by 9% as compared to their parent compounds at x=0. The Curie temperature, Tc, for Gd2Fe17-xTix increased from 513 K (x=0) to 544 K (x=1) while Tc for Gd2Fe16Ga1-xTix reduced from 560 (x=0) to 544 K (x=1) with increase in Ti content. Thus the observed variation in Tc follows Gd2Fe17effect on the strength of Fe-Fe exchange-interaction. The Mossbauer results indicate decrease in hyperfine fields and increase in the isomer shifts with the increase in Ti content. Overall co-substituted Ga-Ti, Gd2Fe16Ga1-xTix show high Tc with marginal decline in saturation magnetization. Thus α-Fe free Gd2Fe16Ga1-xTix compounds can be potential candidate for high temperature permanent magnet industrial applications.

  13. Crystal structure, magnetization, {sup 125}Te NMR, and Seebeck coefficient of Ge{sub 49}Te{sub 50}R{sub 1} (R = La, Pr, Gd, Dy, and Yb)

    Energy Technology Data Exchange (ETDEWEB)

    Levin, E.M., E-mail: levin@iastate.edu [Division of Materials Sciences and Engineering, US Department of Energy Ames Laboratory, Ames, IA 50011 (United States); Department of Physics and Astronomy, Iowa State University, Ames, IA 50011 (United States); Cooling, C. [Division of Materials Sciences and Engineering, US Department of Energy Ames Laboratory, Ames, IA 50011 (United States); Bud’ko, S.L. [Division of Materials Sciences and Engineering, US Department of Energy Ames Laboratory, Ames, IA 50011 (United States); Department of Physics and Astronomy, Iowa State University, Ames, IA 50011 (United States); Straszheim, W.E. [Division of Materials Sciences and Engineering, US Department of Energy Ames Laboratory, Ames, IA 50011 (United States); Lograsso, T.A. [Division of Materials Sciences and Engineering, US Department of Energy Ames Laboratory, Ames, IA 50011 (United States); Department of Materials Sciences and Engineering, Iowa State University, Ames, IA 50011 (United States)

    2017-05-01

    GeTe, a self-doping semiconductor, is a well-known base compound for thermoelectric and phase-change materials. It is known, that replacement of Ge in Ag{sub 6.5}Sb{sub 6.5}Ge{sub 37}Te{sub 50} (TAGS-85) material by rare earth Dy significantly enhances both the power factor and thermoelectric figure of merit. Here we demonstrate how replacement of Ge in GeTe by rare earths with different atomic size and localized magnetic moments affect XRD patterns, magnetization, {sup 125}Te NMR spectra and spin-lattice relaxation, and the Seebeck coefficient of the alloys with a nominal composition of Ge{sub 49}Te{sub 50}R{sub 1} (R = La, Pr, Gd, Dy, and Yb). SEM, EDS and WDS data show that rare earth atoms in the matrix are present at smaller extent compared to a nominal composition, whereas rare earth also is present in inclusions. Rare earths affect the Seebeck coefficient, which is a result of interplay between the reduction due to higher carrier concentration and enhancement due to magnetic contribution. The effect of replacement of Ge in GeTe by Dy on the Seebeck coefficient is smaller than that observed in Ag{sub 6.5}Sb{sub 6.5}Ge{sub 36} Te{sub 50}Dy{sub 1}. This can be explained by larger amount of rare earth, which can be embedded into the lattice of materials containing [Ag + Sb] atomic pairs and possible effect from these pairs. - Highlights: • The effects of rare earth in Ge{sub 49}Te{sub 50}R{sub 1} (R = La, Pr, Gd, Dy, and Yb) are studied. • Rare earth atoms in the matrix are present at smaller extent compared to a nominal composition. • The effect on the Seebeck coefficient is a result from carrier concentration and magnetic contribution.

  14. Highly improved upconversion luminescence in NaGd(WO4)2:Yb3+/Tm3+ inverse opal photonic crystals

    Science.gov (United States)

    Wang, Yunfeng; Xu, Wen; Cui, Shaobo; Xu, Sai; Yin, Ze; Song, Hongwei; Zhou, Pingwei; Liu, Xiaoyan; Xu, Lin; Cui, Haining

    2015-01-01

    The upconversion luminescence (UCL) of rare earth (RE) ions doped nanomaterials has attracted extensive interest because of its wide and great potential applications. However, the lower UCL efficiency is still an obstacle for real applications. Photonic modulation is a novel way to improve the efficiency of UCL. In this work, NaGd(WO4)2:Yb3+/Tm3+ inverse opal photonic crystals (IOPCs) were fabricated through the polymethylmethacrylate (PMMA) template and the modification of the IOPC structure on the emission spectra and dynamics of Tm3+ ions was systemically studied. It is interesting to observe that in the IOPCs, the high-order UCL 1D2-3H6/3F4 was relatively enhanced. At the same time, the local thermal effect induced by laser irradiation was suppressed. Furthermore, the overall intensity ratio of visible UCL to near-infrared (NIR) down-conversion luminescence (DCL) was 2.8-8 times improved than that of the grinded reference (REF) and independent of the photonic stop band (PSB). The studies on UCL dynamics indicated that the nonradiative transition rate of Tm3+ was considerably suppressed. The facts above indicated that in the IOPCs the UCL efficiency of Tm3+ was largely improved due to the periodic macroporous structure.The upconversion luminescence (UCL) of rare earth (RE) ions doped nanomaterials has attracted extensive interest because of its wide and great potential applications. However, the lower UCL efficiency is still an obstacle for real applications. Photonic modulation is a novel way to improve the efficiency of UCL. In this work, NaGd(WO4)2:Yb3+/Tm3+ inverse opal photonic crystals (IOPCs) were fabricated through the polymethylmethacrylate (PMMA) template and the modification of the IOPC structure on the emission spectra and dynamics of Tm3+ ions was systemically studied. It is interesting to observe that in the IOPCs, the high-order UCL 1D2-3H6/3F4 was relatively enhanced. At the same time, the local thermal effect induced by laser irradiation was

  15. Inorganic Crystal Structure Database (ICSD)

    Science.gov (United States)

    SRD 84 FIZ/NIST Inorganic Crystal Structure Database (ICSD) (PC database for purchase)   The Inorganic Crystal Structure Database (ICSD) is produced cooperatively by the Fachinformationszentrum Karlsruhe(FIZ) and the National Institute of Standards and Technology (NIST). The ICSD is a comprehensive collection of crystal structure data of inorganic compounds containing more than 140,000 entries and covering the literature from 1915 to the present.

  16. Crystal growth and temperature dependence of light output of Ce-doped (Gd, La, Y)2Si2O7 single crystals

    Science.gov (United States)

    Horiai, Takahiko; Kurosawa, Shunsuke; Murakami, Rikito; Shoji, Yasuhiro; Pejchal, Jan; Yamaji, Akihiro; Ohashi, Yuji; Kamada, Kei; Yokota, Yuui; Ishizu, Tomohiro; Ohishi, Yasuo; Nakaya, Taisuke; Yoshikawa, Akira

    2018-03-01

    Ce-doped (Gd, La)2Si2O7 scintillation crystals are expected to be used as gamma-ray detectors for high temperature measurement. To realize scintillators for high temperature environment, we investigated (Ce0.01 Gd0.59-x La0.40 Yx)2Si2O7 (x = 0.00, 0.05, 0.10, 0.15) single crystals grown by the micro-pulling-down method. The results showed that a 5% Y-admixed Ce-doped (Gd, La)2Si2O7 scintillator can yield higher light output when compared with Y-free Ce-doped (Gd, La)2Si2O7 scintillator. The light outputs at 25°C and 175°C were determined to be ∼43,000 and ∼40,000 photons/MeV, respectively. Moreover, 1 inch size 5% Y-admixed Ce-doped (Gd, La)2Si2O7 scintillator was grown by the Czochralski technique, and its light output at 175°C kept the value of around 95% of the value at 25°C.

  17. Crystal phase transition in LixNa1-xGdF4 solid solution nanocrystals - Tuning of optical properties

    KAUST Repository

    Bański, Mateusz

    2014-01-01

    The influence of precursor composition on the crystallization of LixNa1-xGdF4 is investigated and discussed. Nanocrystals are prepared from the thermal decomposition of trifluoroacetates in the presence of trioctylphosphine oxide to provide control over particle size. A crystal phase transition from hexagonal to cubic and to tetragonal is observed by increasing lithium trifluoroacetate (Li-TFA) in the solution. Controlling the composition of LixNa1-xGdF4 nanocrystals results in modified crystal field symmetry and emission properties from doped europium (Eu3+) ions. We report that for lithium (Li+) substitution <15%, the hexagonal crystal field is preferred, while the Eu3+ emission is already tuned, whereas at higher Li+ substitution, a phase change takes place and the number of crystalline matrix defects increases which is reflected in the optical properties of Eu3+. From Eu3+ emission properties, the optimum Li+ content is determined to be ∼6.2% in the prepared LixNa1-xGdF4 nanocrystals.

  18. The asymmetric band structure and electrical behavior of the GdScO3/GaN system

    Science.gov (United States)

    Iacopetti, S.; Shekhter, P.; Winter, R.; Tromm, T. C. U.; Schubert, J.; Eizenberg, M.

    2017-05-01

    III-V nitrides are interesting materials for a very wide variety of electronic and optoelectronic devices. In this study, their interaction with GdScO3 (GSO), a ternary rare earth oxide, is investigated for MOS applications. We compare pulsed laser deposited amorphous and crystalline epitaxial GdScO3 in terms of their band alignment with the underlying GaN substrate and the resulting electrical characteristics of the MOS stack. The crystal structure of GdScO3 and GaN is investigated by means of x-ray diffraction, showing that crystalline oxide is growing epitaxially on GaN. X-ray photoelectron spectroscopy analysis shows a staggered band alignment with a GdScO3-GaN valence band offset of 3.6-3.7 eV, which is reflected in a very asymmetric current-voltage behaviour of the MOS capacitors: breakdown at positive bias, significantly earlier for the crystalline oxide (around 5 MV/cm) compared to the amorphous oxide (around 8 MV/cm), and no breakdown up to a field of -14 MV/cm at negative bias. Transmission electron microscopy images show a crystalline, two-atom thick interface layer between GaN and both crystalline and amorphous GdScO3, which is thought to be an electron barrier between GSO and GaN and a possible source of the staggered band alignment. The electrical behaviour can be exploited for asymmetric nano-electronic devices.

  19. Prediction of molecular crystal structures

    CERN Document Server

    Beyer, T

    2001-01-01

    The ab initio prediction of molecular crystal structures is a scientific challenge. Reliability of first-principle prediction calculations would show a fundamental understanding of crystallisation. Crystal structure prediction is also of considerable practical importance as different crystalline arrangements of the same molecule in the solid state (polymorphs)are likely to have different physical properties. A method of crystal structure prediction based on lattice energy minimisation has been developed in this work. The choice of the intermolecular potential and of the molecular model is crucial for the results of such studies and both of these criteria have been investigated. An empirical atom-atom repulsion-dispersion potential for carboxylic acids has been derived and applied in a crystal structure prediction study of formic, benzoic and the polymorphic system of tetrolic acid. As many experimental crystal structure determinations at different temperatures are available for the polymorphic system of parac...

  20. Mode locked Nd3+ and Gd3+ co-doped calcium fluoride crystal laser at dual gain lines

    Science.gov (United States)

    Zhang, Feng; Wu, Yongjing; Liu, Jie; Pang, Siyuan; Ma, Fengkai; Jiang, Dapeng; Wu, Qinghui; Su, Liangbi

    2018-03-01

    Based on a novel disordered fluoride crystal-Nd3+ and Gd3+ co-doped CaF2, we demonstrate a dual-wavelength synchronously mode locked laser in a single cavity, for the first time. Two gain lines at 1064.2 nm and 1064.7 nm were synchronously mode locked by gain spectrum splitting method, corresponding to a 0.15 THz repetition rate. The mode locked laser shows a 6.5 ps separated pulse duration.

  1. Growth and scintillation properties of Ce{sup 3+}-doped (Y{sub 1-x}Gd{sub x})AlO{sub 3} crystals

    Energy Technology Data Exchange (ETDEWEB)

    Fujimoto, Yutaka; Wakahara, Shingo; Suzuki, Shotaro; Kurosawa, Shunsuke [Institute of Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577 (Japan); Yanagida, Takayuki [New Industry Creation Hatchery Center, Tohoku University, 6-6-10 Aramaki, Aoba-ku, Sendai 980-8579 (Japan); Yoshikawa, Akira [Institute of Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577 (Japan); New Industry Creation Hatchery Center, Tohoku University, 6-6-10 Aramaki, Aoba-ku, Sendai 980-8579 (Japan)

    2012-12-15

    The optical and scintillation properties of 0.5% fixed Ce-doped (Y{sub 1-x}Gd{sub x})AlO{sub 3} single crystals have been investigated at three different levels of Gd doping: x = 0.2, 0.4 and 0.6. Single crystal of the Ce{sup 3+}-doped (Y{sub 0.8}Gd{sub 0.2})AlO{sub 3}, (Y{sub 0.6}Gd{sub 0.4})AlO{sub 3} and (Y{sub 0.4}Gd{sub 0.6})AlO{sub 3} were successfully grown by {mu}-PD technique in nitrogen atmosphere. From X-ray diffraction analysis, no impurity phase was detected for the grown Ce-doped crystals. Ce-doped (Y{sub 0.6}Gd{sub 0.4})AlO{sub 3} crystal demonstrated highest fluorescence quantum efficiency ({proportional_to} 25%) with improvement of excitation efficiency due to the Gd-doping. When irradiated by the alpha-rays from a {sup 241}Am source, all the Ce-doped crystals showed luminescence band that corresponding to 5d (t{sub 2g})-4f transition of Ce{sup 3+}. The scintillation decay time was characterized by two components; the fast component (5-15 ns) is ascribed to 5d-4f transition of Ce{sup 3+}, while the slow one (100-200 ns) may be related to energy transfer between Ce{sup 3+} and Gd{sup 3+} ion. According to the result of {sup 137}Cs gamma-ray irradiated pulse height spectra compared with BGO scintillator, the relative scintillation light output was found to be about 12200 {+-} 1220 (Gd 20%) and 16000 {+-} 1600 (Gd 40%) ph/MeV. (copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  2. Demonstration of Crystal Structure.

    Science.gov (United States)

    Neville, Joseph P.

    1985-01-01

    Describes an experiment where equal parts of copper and aluminum are heated then cooled to show extremely large crystals. Suggestions are given for changing the orientation of crystals by varying cooling rates. Students are more receptive to concepts of microstructure after seeing this experiment. (DH)

  3. Structural characteristics and corrosion behavior of biodegradable Mg-Zn, Mg-Zn-Gd alloys.

    Science.gov (United States)

    Kubásek, J; Vojtěch, D

    2013-07-01

    In this research, binary Mg-Zn (up to 3 wt% Zn) and ternary Mg-Zn-Gd (up to 3 wt% Gd, 3 wt% Zn) alloys were prepared by induction melting in an argon atmosphere. The structures of these alloys were characterized using light and scanning electron microscopy, energy dispersive spectrometry, X-ray diffraction and X-ray fluorescence. In addition, Brinell hardness measurements were taken to supplement these studies. Corrosion behavior was evaluated by immersion tests and potentiodynamic measurements in a physiological solution (9 g/l NaCl). Depending on the composition, structures of the as-cast alloys contained α-Mg dendrites, MgZn, Mg5Gd and Mg3Gd2Zn3 phases. Compared to pure Mg, zinc improved the corrosion resistance of binary Mg-Zn. Gadolinium also improved the corrosion resistance in the case of Mg-1Zn-3Gd alloy. The highest corrosion rate was observed for Mg-3Zn-3Gd alloy. Our results improve the understanding of the relationships between the structure and corrosion behavior of our studied alloy systems.

  4. Structural, spectroscopic, and tunable laser properties of Yb3+ -doped NaGd(WO4)2

    Science.gov (United States)

    Cascales, C.; Serrano, M. D.; Esteban-Betegón, F.; Zaldo, C.; Peters, R.; Petermann, K.; Huber, G.; Ackermann, L.; Rytz, D.; Dupré, C.; Rico, M.; Liu, J.; Griebner, U.; Petrov, V.

    2006-11-01

    Single crystals of Yb3+ -doped NaGd(WO4)2 with up to 20mol% ytterbium content have been grown by the Czochralski technique in air or in N2+O2 atmosphere and cooled to room temperature at different rates (4-250°C/h) . Only the noncentrosymmetric tetragonal space group I4¯ accounts for all reflections observed in the single crystal x-ray diffraction analysis. The distortion of this symmetry with respect to the centrosymmetric tetragonal space group I41/a is much lower for crystals cooled at a fast rate. Na+ , Gd3+ , and Yb3+ ions share the two nonequivalent 2b and 2d sites of the I4¯ structure, but Yb3+ (and Gd3+ ) ions are found preferentially in the 2b site. Optical spectroscopy at low (5K) temperature provides additional evidence of the existence of these two sites contributing to the line broadening. The comparison with the F7/22(n) and F5/22(n') Stark energy levels calculated using the crystallographic Yb-O bond distances allows to correlate the experimental optical bands with the 2b and 2d sites. As a novel uniaxial laser host for Yb3+ , NaGd(WO4)2 is characterized also with respect to its transparency, band-edge, refractive indices, and main optical phonons. Continuous-wave Yb3+ -laser operation is studied at room temperature both under Ti:sapphire and diode laser pumping. A maximum slope efficiency of 77% with respect to the absorbed power is achieved for the π polarization by Ti:sapphire laser pumping in a three-mirror cavity with Brewster geometry. The emission is tunable in the 1014-1079nm spectral range with an intracavity Lyot filter. Passive mode locking of this laser produces 120fs long pulses at 1037.5nm with an average power of 360mW at ≈97MHz repetition rate. Using uncoated samples of Yb:NaGd(WO4)2 at normal incidence in simple two-mirror cavities, output powers as high as 1.45W and slope efficiencies as high as 51% are achieved with different diode laser pump sources.

  5. Crystal structure determination of Efavirenz

    International Nuclear Information System (INIS)

    Popeneciu, Horea; Dumitru, Ristoiu; Tripon, Carmen; Borodi, Gheorghe; Pop, Mihaela Maria

    2015-01-01

    Needle-shaped single crystals of the title compound, C 14 H 9 ClF 3 NO 2 , were obtained from a co-crystallization experiment of Efavirenz with maleic acid in a (1:1) ratio, using methanol as solvent. Crystal structure determination at room temperature revealed a significant anisotropy of the lattice expansion compared to the previously reported low-temperature structure. In both low- and room temperature structures the cyclopropylethynyl fragment in one of the asymmetric unit molecules is disordered. While at low-temperature only one C atom exhibits positional disorder, at room temperature the disorder is present for two C atoms of the cyclopropane ring

  6. Crystal growth, structure and magnetic properties of Sm3Ni5Al19: A ...

    Indian Academy of Sciences (India)

    Abstract. Sm3Ni5Al19 was obtained as large rod shaped single crystals from reactive aluminium flux. Single crystal X-ray diffraction suggests that Sm3Ni5Al19 crystallizes in the Gd3Ni5Al19 structure type, orthorhombic space group Cmcm and lattice constants a= 4.0974(1) Å, b = 16.0172(6) Å and c = 27.0774(10).

  7. Comparative optical study of thulium-doped YVO4 , GdVO4 , and LuVO4 single crystals

    Science.gov (United States)

    Lisiecki, R.; Solarz, P.; Dominiak-Dzik, G.; Ryba-Romanowski, W.; Sobczyk, M.; Černý, Pavel; Šulc, Jan; Jelínková, Helena; Urata, Yoshiharu; Higuchi, Mikio

    2006-07-01

    YVO4:Tm3+ crystals grown by the Czochralski technique and GdVO4:Tm3+ and LuVO4:Tm3+ crystals grown by the floating-zone technique were investigated using methods of optical spectroscopy. Polarized absorption and emission spectra were recorded at room temperature and at 6K . The crystal-field analysis was performed assuming the D2d site symmetry for Tm3+ ions. In this way the missing crystal-field components of the H63 ground multiplet were located. Room temperature absorption spectra were analyzed in the framework of the Judd-Ofelt theory. Evaluated radiative lifetimes of luminescent levels of Tm3+ follow a general trend diminishing in agreement with the sequence: YVO4:Tm3+→GdVO4:Tm3+→LuVO4:Tm3+ . Luminescence lifetimes measured for the systems under study are similar except for the F43 lifetime, which appears to be surprisingly short for LuVO4:Tm3+ . Anisotropy of optical spectra is particularly pronounced in LuVO4:Tm3+ . Peak absorption cross section for the band relevant for optical pumping at about 805nm is roughly three times higher for π polarization. Stimulated emission cross sections for the F43-H63 transition near 1800nm were evaluated using the reciprocity method. The diode-pumped continuous wave laser operation in GdVO4:Tm3+ with a slope efficiency of up to 40% is demonstrated. In LuVO4:Tm3+ the diode-pumped laser oscillation in a pulsed mode was observed.

  8. Prediction of molecular crystal structures

    Energy Technology Data Exchange (ETDEWEB)

    Beyer, Theresa

    2001-07-01

    The ab initio prediction of molecular crystal structures is a scientific challenge. Reliability of first-principle prediction calculations would show a fundamental understanding of crystallisation. Crystal structure prediction is also of considerable practical importance as different crystalline arrangements of the same molecule in the solid state (polymorphs)are likely to have different physical properties. A method of crystal structure prediction based on lattice energy minimisation has been developed in this work. The choice of the intermolecular potential and of the molecular model is crucial for the results of such studies and both of these criteria have been investigated. An empirical atom-atom repulsion-dispersion potential for carboxylic acids has been derived and applied in a crystal structure prediction study of formic, benzoic and the polymorphic system of tetrolic acid. As many experimental crystal structure determinations at different temperatures are available for the polymorphic system of paracetamol (acetaminophen), the influence of the variations of the molecular model on the crystal structure lattice energy minima, has also been studied. The general problem of prediction methods based on the assumption that the experimental thermodynamically stable polymorph corresponds to the global lattice energy minimum, is that more hypothetical low lattice energy structures are found within a few kJ mol{sup -1} of the global minimum than are likely to be experimentally observed polymorphs. This is illustrated by the results for molecule I, 3-oxabicyclo(3.2.0)hepta-1,4-diene, studied for the first international blindtest for small organic crystal structures organised by the Cambridge Crystallographic Data Centre (CCDC) in May 1999. To reduce the number of predicted polymorphs, additional factors to thermodynamic criteria have to be considered. Therefore the elastic constants and vapour growth morphologies have been calculated for the lowest lattice energy

  9. Designing of luminescent GdPO4:Eu@LaPO4@SiO2 core/shell nanorods: Synthesis, structural and luminescence properties

    Science.gov (United States)

    Ansari, Anees A.; Labis, Joselito P.; Aslam Manthrammel, M.

    2017-09-01

    GdPO4:Eu3+ (core) and GdPO4:Eu@LaPO4 (core/shell) nanorods (NRs) were successfully prepared by urea based co-precipitation process at ambient conditions which was followed by coating with amorphous silica shell via the sol-gel chemical route. The role of surface coating on the crystal structure, crystallinity, morphology, solubility, surface chemistry and luminescence properties were well investigated by means of X-ray diffraction (XRD), transmission electron microscopy (TEM), energy dispersive X-ray (EDX) analysis, Fourier Transform Infrared (FTIR), UV-Vis, and photoluminescence spectroscopy. XRD pattern revealed highly purified, well-crystalline, single phase-hexagonal-rhabdophane structure of GdPO4 crystal. The TEM micrographs exhibited highly crystalline and narrow size distributed rod-shaped GdPO4:Eu3+ nanostructures with average width 14-16 nm and typical length 190-220 nm. FTIR spectra revealed characteristic infrared absorption bands of amorphous silica. High absorbance in a visible region of silica modified core/shell/Si NRs in aqueous environment suggests the high solubility along with colloidal stability. The photoluminescence properties were remarkably enhanced after growth of undoped LaPO4 layers due to the reduction of nonradiative transition rate. The advantages of presented high emission intensity and high solubility of core/shell and core/shell/Si NRs indicated the potential applications in monitoring biological events.

  10. Influence of Y, Gd and Sm on the glass forming ability and thermal crystallization of aluminum based alloy; Efeito das terras raras Y, Gd e Sm na tendencia a formacao de amorfo e na cristalizacao termica em ligas a base de aluminio

    Energy Technology Data Exchange (ETDEWEB)

    Aliaga, L.C.R.; Bolfarini, C.; Kiminami, C.S.; Botta Filho, W.J., E-mail: aliaga@ufscar.b [Universidade Federal de Sao Carlos (DEMa/UFSCar), SP (Brazil). Dept. de Engenharia de Materiais; Danez, G.P. [Universidade Federal de Sao Carlos (PPG-CEMUFSCar), SP (Brazil). Programa de Pos-Graduacao em Ciencia e Engenharia de Materiais

    2010-07-01

    Al-based amorphous alloys represent an important family of metals and a great scientific activity has been devoted to determine the main features of both glass forming ability (GFA) and crystallization behavior in order to have a comprehensive framework aimed at potential technological applications. Nowadays, it is well known that the best Al-based amorphous alloys are formed in ternary systems such as Al- RE-TM, where RE is a rare earth and TM a transition metal. This paper presents results of research in Al{sub 85}Ni{sub 10}RE{sub 5} alloys (RE = Y, Gd and Sm). Amorphous ribbons were processed by melt-spinning under the same conditions and subsequently characterized by x-ray diffraction (XRD) and differential scanning calorimetry (DSC). Results show appreciable micro structural differences as function of the rare earth, thus crystal is obtained for Y, nano-glassy for Gd and, fully amorphous structure for Sm. (author)

  11. X-ray absorption in GaGdN: A study of local structure

    Science.gov (United States)

    Martínez-Criado, G.; Sancho-Juan, O.; Garro, N.; Sans, J. A.; Cantarero, A.; Susini, J.; Roever, M.; Mai, D.-D.; Bedoya-Pinto, A.; Malindretos, J.; Rizzi, A.

    2008-07-01

    In this study, we report on the incorporation of dilute Gd amounts into GaN films grown by molecular beam epitaxy. A combination of x-ray fluorescence with x-ray absorption spectroscopic techniques enabled us to examine not only the distribution of rare earth atoms in the GaN matrix but also the short-range structural order. Our results show Gd atoms in a trivalent state with tetrahedral coordination, thus substituting Ga in the wurtzite GaN structure.

  12. X-ray absorption in GaGdN: A study of local structure

    International Nuclear Information System (INIS)

    Martinez-Criado, G.; Sans, J. A.; Susini, J.; Sancho-Juan, O.; Cantarero, A.; Garro, N.; Roever, M.; Mai, D.-D.; Bedoya-Pinto, A.; Malindretos, J.; Rizzi, A.

    2008-01-01

    In this study, we report on the incorporation of dilute Gd amounts into GaN films grown by molecular beam epitaxy. A combination of x-ray fluorescence with x-ray absorption spectroscopic techniques enabled us to examine not only the distribution of rare earth atoms in the GaN matrix but also the short-range structural order. Our results show Gd atoms in a trivalent state with tetrahedral coordination, thus substituting Ga in the wurtzite GaN structure

  13. Crystal Chemistry and Photocatalytic Properties of RE4S4Te3 (RE = Gd, Ho, Er, Tm): Experimental and Theoretical Investigations.

    Science.gov (United States)

    Chi, Yang; Rong, Liang-Zhen; Suen, Nian-Tzu; Xue, Huai-Guo; Guo, Sheng-Ping

    2018-04-25

    Reported are the synthesis and structural characterization of a new series of ternary rare-earth mix-chalcogenides RE 4 S 4 Te 3 (RE = Gd, Ho, Er, Tm) that have been obtained from high-temperature solid state reactions. These compounds crystallize in Ho 4 S 4 Te 2.68 structure types with monoclinic C2/ m and/or orthorhombic Immm space groups. The space group variation within this series is due to the position disorder along the Te plane (Te to TeA and TeB). The structural relationship and change between these two space groups are analyzed. It is realized that these compounds are all photocatalytic active under simulated sunlight. The trend of their photocatalytic activities and photocurrent responses is well-explained by using theoretical calculation as well as dipole moment analysis.

  14. Structural Transformation in Inverse-Perovskite REPt3B (RE = Sm and Gd-Tm) Associated with Large Volume Reduction.

    Science.gov (United States)

    Mondal, Sudipta; Mazumdar, Chandan; Ranganathan, Rajarao; Avdeev, Maxim

    2017-07-17

    In this work, we report the structural phase transformation of tetragonal inverse-perovskite REPt 3 B (RE = Sm, and Gd-Tm) compounds to cubic perovskite structure, with a large volume reduction of about 9% (reduction of the c axis, ∼17%; increase in the a axis, ∼5%). The structural stability of the cubic phase, however, could only be maintained by lowering the lattice parameter of the off-stoichiometric REPt 3 B x (x magnetic transition temperatures in the tetragonal and cubic phases. The different physical properties of these two phases demonstrate the interrelationship between the crystal chemistry and the physics of the system. The synthetic route to cubic REPt 3 B x identified in this work may be utilized to prepare new ternary rare-earth intermetallics in a cubic perovksite form, which was previously found to facilitate unconventional superconductivity.

  15. Polarized spectral properties of Yb3+ : Li2Gd4(MoO4)7 crystal: a candidate for tunable and ultrashort pulse lasers

    International Nuclear Information System (INIS)

    Zhu Haomiao; Chen Yujin; Lin Yanfu; Gong Xinghong; Liao Jinsheng; Chen Xueyuan; Luo Zundu; Huang Yidong

    2007-01-01

    Detailed polarized spectral properties of a 3.2 at.% Yb 3+ : Li 2 Gd 4 (MoO 4 ) 7 crystal, including absorption cross-section, emission cross-section, up-conversion spectrum and intrinsic fluorescence lifetime, were investigated. The laser potentiality was also evaluated and the results show that this crystal is a good candidate for tunable and ultrashort pulse lasers

  16. Fast crystallization of amorphous Gd2Zr2O7 induced by thermally activated electron-beam irradiation

    Science.gov (United States)

    Huang, Zhangyi; Qi, Jianqi; Zhou, Li; Feng, Zhao; Yu, Xiaohe; Gong, Yichao; Yang, Mao; Shi, Qiwu; Wei, Nian; Lu, Tiecheng

    2015-12-01

    We investigate the ionization and displacement effects of an electron-beam (e-beam) on amorphous Gd2Zr2O7 synthesized by the co-precipitation and calcination methods. The as-received amorphous specimens were irradiated under electron beams at different energies (80 keV, 120 keV, and 2 MeV) and then characterized by X-ray diffraction and transmission electron microscopy. A metastable fluorite phase was observed in nanocrystalline Gd2Zr2O7 and is proposed to arise from the relatively lower surface and interface energy compared with the pyrochlore phase. Fast crystallization could be induced by 120 keV e-beam irradiation (beam current = 0.47 mA/cm2). The crystallization occurred on the nanoscale upon ionization irradiation at 400 °C after a dose of less than 1017 electrons/cm2. Under e-beam irradiation, the activation energy for the grain growth process was approximately 10 kJ/mol, but the activation energy was 135 kJ/mol by calcination in a furnace. The thermally activated ionization process was considered the fast crystallization mechanism.

  17. Crystal structure of pseudoguainolide

    Directory of Open Access Journals (Sweden)

    Noureddine Beghidja

    2015-03-01

    Full Text Available The lactone ring in the title molecule, C15H22O3 (systematic name: 3,4a,8-trimethyldodecahydroazuleno[6,5-b]furan-2,5-dione, assumes an envelope conformation with the methine C atom adjacent to the the methine C atom carrying the methyl substituent being the flap atom. The other five-membered ring adopts a twisted conformation with the twist being about the methine–methylene C—C bond. The seven-membered ring is based on a twisted boat conformation. No specific interactions are noted in the the crystal packing.

  18. Micro structural and magnetic characterization of Gd doped SnO2 nanoparticles

    International Nuclear Information System (INIS)

    Adhikari, R.; Das, A.K.; Karmakar, D.; Chandrasekhar Rao, T.V.; Ghatak, J.

    2008-01-01

    Gd doped SnO 2 nanoparticles were prepared by a chemical co-precipitation method. The prepared samples were calcined at 600 deg C. The annealed samples were characterized using XRD, TEM and SQUID magnetometry. The structural characterizations showed formation of particles in the nanometer regime. The M(T) and M(H) studies indicated an antiferromagnetic (AFM) interaction in 3 and 6% (at. wt.) Gd doped SnO 2 nanoparticles. The M(H) plot of both samples indicate a super paramagnetic (SPM) behavior at 7K as against the perfect AFM nature at 300K. The samples exhibit an insulating DMS nature, but we do not observe any ferromagnetism as was observed for other Gd doped systems like GaN and ZnO. (author)

  19. Near ultraviolet to near infrared luminescence spectroscopy of Er3+ doped K2GdF5 crystal

    International Nuclear Information System (INIS)

    Qin, Yanguang; Wei, Xiantao; Li, Xinyue; Chen, Yonghu; Yin, Min

    2014-01-01

    The detailed luminescent properties of K 2 GdF 5 crystal doped with Er 3+ was investigated using excitation spectra, emission spectra and emission decay curve measurements. The excitation bands corresponding to the characteristic Gd 3+ 4f–4f transitions in the excitation spectra of Er 3+ emission indicate an efficient energy transfer from host Gd 3+ to doping Er 3+ ions. Meanwhile, the distinct features observed only in the emission spectra excited with shorter wavelengths (≤312 nm) are assigned to the transitions from 2 P 3/2 levels of Er 3+ . This assignment is further supported by the decay curves measurements and the obtained lifetime of 2 P 3/2 emission (460 μs) is longer than that of 4 S 3/2 emission (248 μs). The luminescence in near infrared (NIR) range from 750 to 1650 nm consists of several well-distinguished bands dominated by the emission around 1540 nm corresponding to the transition of 4 I 13/2 → 4 I 15/2 . NIR quantum cutting processes are observed and discussed with reference to the NIR emission spectra. - Highlights: • Energy transfer from host Gd 3+ to doping Er 3+ ions is efficient. • The transitions from 2 P 3/2 dominate the emissions when excited with shorter wavelengths (≤312 nm). • The lifetime of 2 P 3/2 emissions (460 μs) is longer than that of 4 S 3/2 (248 μs). • The NIR luminescence in the range from 750 to 1650 nm consists of six bands. • NIR quantum cutting processes are observed

  20. Luminescence characteristics of undoped and Eu-doped GdCa{sub 4}O(BO{sub 3}){sub 3} single crystals and nanopowders

    Energy Technology Data Exchange (ETDEWEB)

    Nikl, M. [Institute of Physics, Czech Academy of Sciences, Cukrovarnicka 10, Prague 16253 (Czech Republic); Klos, A.; Rzepka, A.; Pajaczkowska, A. [Institute of Electronic Materials Technology, ul. Wolczynska 133, 01-919 Warsaw (Poland); Lisiecki, R.; Ryba-Romanowski, W. [Institute of Low Temperature and Structure Research, Polish Academy of Sciences, ul. Okolna 2, 50-422 Wroclaw (Poland); Ganschow, S. [Institute for Crystal Growth, Max Born-Str. 2, 12489 Berlin (Germany); Solarz, P.

    2007-12-15

    Single crystals of GdCa{sub 4}O(BO{sub 3}){sub 3} (GdCOB) pure and doped with Eu concentration of 1 and 4 at% were grown by the Czochralski and micropulling-down methods. The distribution of Eu ions in GdCOB crystals was uniform. The substitutions of Eu{sup 3+} in Gd, Ca(1) and Ca(2) cation sites and eventually formation Eu{sup 2+} have been investigated. The spectroscopic properties of crystals are compared with the properties of nanopowders obtained by sol-gel method. Radioluminescence spectra of undoped GdCOB crystal show the characteristic emission of Gd{sup 3+} at about 312 nm, whereas this emission dramatically decreases in Eu-doped crystals upon X-ray excitation, as well as in Eu-doped nanopowders excited in vacuum ultraviolet (VUV) region. The VUV excitation in the range 125-333 nm for Eu-doped samples leads to strong emission in red coming from the {sup 5}D{sub 0} multiplet of Eu{sup 3+}, only. In the photoluminescence decay kinetics of 312 nm emissions substantial shortening and departure for single exponential decay in Eu-doped samples is clearly observed. Higher Eu doping results in further acceleration of the decay. In undoped GdCOB crystal, the lifetime of the Gd{sup 3+} {sup 6}P{sub 7/2} multiplet is 2.79 ms. The Eu{sup 3+} {sup 5}D{sub 0} decay kinetics monitored at 613 nm are rather constant. Numerical fitting of fully exponential curves, reveals lifetimes 2.7 ms for nanopowder and 2.5 ms for single crystal. The results suggest that this material may be used as a red phosphor in plasma display panels in nanopowder form because of strong excitation band of Eu{sup 3+} luminescence in the 160-200 nm regions. Contrary to nanopowder sample, such an excitation band, attributed to the Gd{sup 3+}-O{sup 2-} charge transfer was not observed in crystal obtained by the micropulling-down method. (copyright 2007 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  1. Electrical and structural properties of GdBa2Cu3-xVxO7-x

    International Nuclear Information System (INIS)

    Javanmard, H.; Bazargan, S.; Akhavan, M.

    2007-01-01

    Full text: It is well known that the characteristics of the CuO 2 planes are essential for understanding the unconventional superconductivity and the anomalous transport behavior of the normal state in cuprate superconductors. Continuous efforts have been devoted to the study of effects of substitution for Cu, which are of great importance for understanding the role of Cu in high-Tc superconductivity. The bulk samples of GdBa 2 Cu 3-x V x O 7-x with 0.0 4+ in the compound, and because of the high tendency of the V 4+ for achieving the octahedral structure, it appears that vanadium enters the chains, which accounts for the observed changes in the crystal structure and superconducting properties. (authors)

  2. Comparative study of crystallographic, spectroscopic, and laser properties of Tm3+ in NaT(WO4)2 (T=La, Gd, Y, and Lu) disordered single crystals

    Science.gov (United States)

    Cano-Torres, J. M.; Rico, M.; Han, X.; Serrano, M. D.; Cascales, C.; Zaldo, C.; Petrov, V.; Griebner, U.; Mateos, X.; Koopmann, P.; Kränkel, C.

    2011-11-01

    Tetragonal double tungstate single crystals with formula NaT(WO4)2 have been grown by the Czochralski (T = Gd, La, Y) or by the top-seeded solution growth (T = Lu) methods with Tm concentration between 8 × 1018 and 7.85 × 1020 cm-3. The spectroscopic properties of Tm3+ in these crystals are related with the peculiarities of their I4¯ crystalline structure. Sixty-five percent of La ions in NaLa(WO4)2 are in the 2d site, while in the other crystal hosts, the lanthanide occupies preferentially the 2b site (59% in T = Gd, 74% in T = Y, and 58% in T = Lu). As a consequence, the linewidths of spectral bands associated with the electronic transitions are significantly narrower in NaLa(WO4)2 than in the rest of the isostructural crystals considered. Polarized spectroscopic measurements at 5 K and at higher temperatures, along with energy level simulation of the 4f12 configuration using a single-electron Hamiltonian, including free-ion and crystal field interactions, allowed us to determine the irreducible representation and energy of Stark levels up to the 3P0 multiplet and thus to obtain realistic partition functions (Z) used for emission cross-section calculations. In particular, for the 3F4(u) → 3H6(l) laser transition at λ ≈ 2 μm, this provides: Zl/Zu = 1.436 (T = Gd), 1.464 (T = La), 1.448 (T = Y), and 1.471 (T = Lu). Radiative lifetimes calculated by the Judd-Ofelt and Füchtbauer-Ladenburg methods are in agreement and decrease in the following order T = Gd, La, Y, and Lu, however, nonradiative losses are stronger for T = Gd and La crystals; therefore, experimental lifetimes of 1D2, 1G4, 3H4, and 3F4 Tm3+ multiplets do not change too much with crystal host. For 4.68 at.% Tm:NaY(WO4)2 crystal continuous-wave laser operation is obtained with ≈42% of slope efficiency and a record (for this crystal class) tuning capability of λ = 1847-2069 nm. The broad bandwidths, ΔλFWHM > 20 nm, of the free-running laser emission are promising for ultrafast (fs) mode

  3. Crystal structure of pymetrozine

    Directory of Open Access Journals (Sweden)

    Youngeun Jeon

    2015-07-01

    Full Text Available The title compound, C10H11N5O {systematic name: 6-methyl-4-[(E-(pyridin-3-ylmethylideneamino]-4,5-dihydro-1,2,4-triazin-3(2H-one}, C10H11N5O, is used as an antifeedant in pest control. The asymmetric unit comprises two independent molecules, A and B, in which the dihedral angles between the pyridinyl and triazinyl ring planes [r.m.s. deviations = 0.0132 and 0.0255 ] are 11.60 (6 and 18.06 (4°, respectively. In the crystal, N—H...O, N—H...N, C—H...N and C—H...O hydrogen bonds, together with weak π–π interactions [ring-centroid separations = 3.5456 (9 and 3.9142 (9 Å], link the pyridinyl and triazinyl rings of A molecules, generating a three-dimensional network.

  4. Magnetic properties and structure of Gd-Ti-Ge intermetallic compound with nanocrystalline structure

    International Nuclear Information System (INIS)

    Korznikova, G.F.; Mulyukov, Kh.Ya.; Nikitin, S.A.; Ovchenkova, Yu.A.

    2001-01-01

    The magnetization processes and structure of the Gd-Ti-Ge compound at the initial coarse-grained and nanostructural state obtained by torsion under quasi-hydrostatic pressure are experimentally studied. It is established that magnetic ordering temperature in the nanocrystalline sample is by 30 K lower, coercion force by 8 times higher and magnetization by 3.7 times lesser than in the coarse-grained sample. It is shown that changes in the magnetic properties identified are connected first of all with the transformation of the part of the initial phase with the CeScSi-type lattice into the slightly magnetic phase with the CeFeSi-type lattice. The effect of structural defects and partial disordering on the compound magnetic characteristics is also discussed [ru

  5. Influence of Annealing Temperature and Gd and Eu Concentrations on Structure and Luminescence Properties of (Y,Gd)BO3:Eu3+ Phosphors Prepared by Sol-Gel Method

    Science.gov (United States)

    Lien, N. T. K.; Thang, N. V.; Hung, N. D.; Cuong, N. D.; Kien, N. D. T.; Thang, C. X.; Vuong, P. H.; Viet, D. X.; Khoi, N. T.; Huy, P. T.

    2017-06-01

    Red-emitting Eu3+-doped (Y,Gd)BO3 phosphors have been synthesized by a sol-gel process using metal oxides and boric acid as starting materials and citric acid as chelating agent. The main factors affecting the structure and luminescence properties of the product, such as sintering temperature, chemical composition, and Eu3+ doping concentration, were investigated. X-ray diffraction (XRD) analysis indicated that the phosphors begin to crystallize at sintering temperature of 700°C and become phase pure at 900°C. The average size of the phosphor particles after sintering at 1000°C was determined to be about 30 nm to 50 nm. The (Y,Gd)BO3:Eu3+ phosphors were found to exhibit strong red emission at 611 nm and 625 nm corresponding to the 5D0-7F2 transitions of Eu3+ in the host lattice. The photoluminescence intensity was enhanced by posttreatment at 900°C and remained unchanged at 1000°C. It was also found that the optimal concentration of Gd3+ ions for Eu3+ emission was 35%, and no concentration quenching of the photoluminescence was observed even at Eu3+ doping concentration up to 30%.

  6. SYNTHESIS, CHARACTERIZATION AND CRYSTAL STRUCTURES ...

    African Journals Online (AJOL)

    B. S. Chandravanshi

    The V atoms in the complexes are in octahedral coordination. Thermal stabilities of the complexes have also been studied. KEY WORDS: Oxovanadium complex, Aroylhydrazone ligand, Crystal structure, X-ray diffraction, Thermal property. INTRODUCTION. Coordination chemistry of vanadium has attracted considerable ...

  7. Hyperfine structure of PbΛ5GeΛ3OΛ1Λ1 : Gd157 EPR spectrum and effects of discrete and radiofrequency discrete saturation

    International Nuclear Information System (INIS)

    Gorlov, A.D.; Potapov, A.P.; Sherstkov, Yu.A.

    1985-01-01

    The hyperfine structure (HFS) of the EPR spectrum of Gd 157 trigonal center in lead germanate (LG) is investigated at 1.9-4.2 K. It is revealed that the ordinary HFS, corresponding to the Gd 157 nuclear spin (I=3/2) and observed at THETA=0 (THETA=angle between direction of the external magnetic field H and C 3 crystal axis), becomes anomalous in other orientations. Theoretical calculations of the HFS angular dependence co ncide with the experiment under condition that the quadrupole interaction (QI) exceeds the hyperfine interaction (HFI) by an order with the constant B=(221+-5) mHz. The methods of discrete saturation (DS) and radiofraquency discrete saturation (RFDS) have been applied to investigate the HFS of Gd 157 in LG. The HFS parameters are determined from RFDS frequency spectrum to be: A=(14.984+-0.017)MHz; B=(14.573+-0.017)MHz; gsub(n)=0.224+-0.007. It is found that spread of C 3 axis directions in different parts of the crystal through the angle ΔTHETA approximately 0.1 deg can be the reason of DS effect at H parallel C 3 on HFS components of Gd 3+ in LG. In other orientations the DS effects are explained by saturation of transitions arising due to mixing of the states describing energy levels of Gd 157 in Pb 5 Ge 3 O 11 . The effect associated with occurrence of resonance troughs induced by radiofrequency field (RF) on the HFS components of EPR signals is observed for the first time

  8. Structural evolution and electrical properties of BaTiO{sub 3} doped with Gd{sup 3+}

    Energy Technology Data Exchange (ETDEWEB)

    Hernandez Lara, Juan Pablo; Perez Labra, Miguel; Barrientos Hernandez, Francisco Raul, E-mail: miguelabra@hotmail.com [Autonomous University of Hidalgo (Mexico); Romero Serrano, Jose Antonio; Hernandez Ramirez, Aurelio [Metallurgy and Materials Department, ESIQIE-IPN, UPALM, Zacatenco (Mexico); Avila Davila, Erika Osiris [Mechanical Engineering Department, Technological Institute of Pachuca, Hidalgo (Mexico); Thangarasu, Pandiyan [Facultad de Quimica, UNAM, Mexico D.F. (Mexico)

    2017-03-15

    BaTiO{sub 3} doped with Gd{sup 3+} (Ba{sub 1-x}Gd{sub x}Ti{sub 1-x/4}O{sub 3}) was synthesized using the solid-state reaction method with x = 0.001, 0.003, 0.005, 0.01, 0.05, 0.1, 0.15, 0.20, 0.25, 0.30, and 0.35 Gd{sup 3+} (wt. %). The powders were decarbonated at 900 °C and sintered at 1400 °C for 8 hours. The tetragonality of the synthesized Gd{sup 3+}-doped BaTiO{sub 3} particles was analyzed. XRD patterns and Raman spectra revealed that the crystal phase of the obtained particles was predominately tetragonal BaTiO{sub 3}; the intensity of the Raman bands at 205 cm{sup -1}, 265 cm{sup -1}, and 304 cm{sup -1} decreased when Gd'3{sup +} was increased. A secondary phase (Gd{sub 2}Ti{sub 2}O{sub 7}) was found when the Gd{sup 3+} content was higher than 0.15 wt. %. The capacitance of the sintering pellets was measured at 1 kHz; these values were used to calculate the relative permittivity, the maximum permittivity values were recorded for the samples with x = 0.001, 0.005, and 0.1. (author)

  9. Synthesis and characterization of Gd-doped magnetite nanoparticles

    International Nuclear Information System (INIS)

    Zhang, Honghu; Malik, Vikash; Mallapragada, Surya; Akinc, Mufit

    2017-01-01

    Synthesis of magnetite nanoparticles has attracted increasing interest due to their importance in biomedical and technological applications. Tunable magnetic properties of magnetite nanoparticles to meet specific requirements will greatly expand the spectrum of applications. Tremendous efforts have been devoted to studying and controlling the size, shape and magnetic properties of magnetite nanoparticles. Here we investigate gadolinium (Gd) doping to influence the growth process as well as magnetic properties of magnetite nanocrystals via a simple co-precipitation method under mild conditions in aqueous media. Gd doping was found to affect the growth process leading to synthesis of controllable particle sizes under the conditions tested (0–10 at% Gd 3+ ). Typically, undoped and 5 at% Gd-doped magnetite nanoparticles were found to have crystal sizes of about 18 and 44 nm, respectively, supported by X-ray diffraction and transmission electron microscopy. Our results showed that Gd-doped nanoparticles retained the magnetite crystal structure, with Gd 3+ randomly incorporated in the crystal lattice, probably in the octahedral sites. The composition of 5 at% Gd-doped magnetite was Fe (3−x) Gd x O 4 (x=0.085±0.002), as determined by inductively coupled plasma mass spectrometry. 5 at% Gd-doped nanoparticles exhibited ferrimagnetic properties with small coercivity (~65 Oe) and slightly decreased magnetization at 260 K in contrast to the undoped, superparamagnetic magnetite nanoparticles. Templation by the bacterial biomineralization protein Mms6 did not appear to affect the growth of the Gd-doped magnetite particles synthesized by this method. - Highlights: • Gd-doped magnetite nanoparticles are synthesized via aqueous co-precipitation method under mild conditions. • Gd doping affects growth of magnetite nanoparticles leading to tunable particle size. • Gd-doped magnetite nanoparticles exhibit ferrimagnetic properties.

  10. Continuous-wave laser operation of diode-pumped Tm-doped Gd3Ga5O12 crystal

    Science.gov (United States)

    Wang, Yi; Lan, Jinglong; Zhou, Zhiyong; Guan, Xiaofeng; Xu, Bin; Xu, Huiying; Cai, Zhiping; Wang, Yan; Tu, Chaoyang

    2017-04-01

    We report on a diode-pumped Tm:Gd3Ga5O12 (GGG) laser at 2004 nm operated in continuous-wave mode with two-mirror linear cavity configuration. The maximum output power reaches 0.58 W with laser threshold absorbed pump power of about 0.39 W and overall slope efficiency of about 18.4%, which is believed to be the highest output power for Tm:GGG laser up to now. The Tm:GGG laser shows obvious thermally induced saturation of the output power, which indicated that power and efficiency scaling could be furtherly realized by more efficient thermal removal of the laser crystal.

  11. Lanthanide-activated Na5Gd9F32 nanocrystals precipitated from a borosilicate glass: Phase-separation-controlled crystallization and optical property

    International Nuclear Information System (INIS)

    Chen, Daqin; Wan, Zhongyi; Zhou, Yang; Chen, Yan; Yu, Hua; Lu, Hongwei; Ji, Zhenguo; Huang, Ping

    2015-01-01

    Highlights: • Na 5 Gd 9 F 32 nanocrystals embedded glass ceramics were fabricated for the first time. • Such glass ceramics were achieved by phase-separation-controlled crystallization. • Elemental mapping evidenced the segregation of activators into the Na 5 Gd 9 F 32 lattice. • Luminescent color could be tuned by controlling glass crystallization temperature. - Abstract: Lanthanide-activated cubic Na 5 Gd 9 F 32 nanocrystals were precipitated from a borosilicate glass with a specifically designed composition. The precursor glass is already phase-separated after melt-quenching, which is beneficial to the realization of the controllable glass crystallization for affording desirable size, morphology and activator partition. Elemental mapping in the scanning transmission electron microscopy evidenced that the segregation of lanthanide ions into the Na 5 Gd 9 F 32 lattice was in situ formed without the requirement of long-range ionic diffusion. Impressively, such fabricated glass ceramic co-doped with Yb 3+ /Er 3+ ions exhibited intense upconversion luminescence, which was about 500 times higher than that of the precursor glass, and its luminescent color could be easily tuned from red to green by controlling glass crystallization temperature. It is anticipated that such phase-separation synthesis strategy with precise control over nanostructure of glass ceramics offer a great opportunity to design other highly transparent nanocomposites with a wide range of tunable optical properties

  12. Growth and characterization of Nd-doped disordered Ca3Gd2(BO3)4 crystal

    Science.gov (United States)

    Pan, Z. B.; Zhang, H. J.; Yu, H. H.; Xu, M.; Zhang, Y. Y.; Sun, S. Q.; Wang, J. Y.; Wang, Q.; Wei, Z. Y.; Zhang, Z. G.

    2012-01-01

    A high-quality disordered Nd3+:Ca3Gd2(BO3)4 (Nd3+:CGB) laser crystal was grown by the Czochralski method. The space group and effective segregation coefficient of Nd3+ were determined to be Pnma and 1.06, respectively. The thermal properties, including the average linear thermal expansion coefficient, thermal diffusivity, specific heat, and thermal conductivity were systematically measured for the first time. It was found that the thermal conductivity increases with increasing temperature, indicating glasslike behavior. The polarized spectral properties of the crystal were investigated, including the polarized absorption spectra, polarized fluorescence spectra, and fluorescence decay. The spectroscopic parameters of Nd3+ ions in Nd3+:CGB crystal have been obtained based on Judd-Ofelt theory. The anisotropy of the spectral properties for different polarized directions was discussed. Additionally, the continuous-wave (CW) laser performance at 1.06 μm was demonstrated for the first time. The maximum output power of 603 mW was achieved with corresponding optical conversion efficiency of 8.33% and slope efficiency of 9.95%.

  13. Doping effects on the structural, magnetic, and hyperfine properties of Gd-doped SnO{sub 2} nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Coelho-Júnior, H.; Aquino, J. C. R.; Aragón, F. H. [Universidade de Brasília, Núcleo de Física Aplicada, Instituto de Física (Brazil); Hidalgo, P. [Universidade de Brasília, Faculdade Gama-FGA, Setor Central Gama (Brazil); Cohen, R.; Nagamine, L. C. C. M. [Universidade de São Paulo, Instituto de Física (Brazil); Coaquira, J. A. H., E-mail: coaquira@unb.br; Silva, S. W. da [Universidade de Brasília, Núcleo de Física Aplicada, Instituto de Física (Brazil); Brito, H. F. [Universidade de São Paulo, Instituto de Química (Brazil)

    2014-12-15

    In this work we present the study of the structural, magnetic, and hyperfine properties of Gd-doped SnO{sub 2} nanoparticles synthesized by a polymer precursor method. The X-ray diffraction data analysis shows the formation of the rutile-type structure in all samples with Gd content from 1.0 to 10.0 mol%. The mean crystallite size is ∼11 nm for the 1.0 mol% Gd-doped samples and it shows a decreasing tendency as the Gd content is increased. The analysis of magnetic measurements indicates the coexistence of ferromagnetic and paramagnetic phases for the 1.0 mol% Gd-doped sample; however, above that content, only a paramagnetic phase is observed. The ferromagnetic phase observed in the 1.0 mol% Gd-doped sample has been assigned to the presence of bound magnetic polarons which overlap to create a spin-split impurity band. Room-temperature {sup 119}Sn Mössbauer measurements reveal the occurrence of strong electric quadrupole interactions. It has been determined that the absence of magnetic interactions even for 1.0 mol% Gd-doped sample has been related to the weak magnetic field associated to the exchange interaction between magnetic ions and the donor impurity band. The broad distribution of electric quadrupole interactions are attributed to the several non-equivalent surroundings of Sn{sup 4+} ions provoked by the entrance of Gd{sup 3+} ions and to the likely presence of Sn{sup 2+} ions. The isomer shift seems to be nearly independent of the Gd content for samples with Gd content below 7.5 mol%.

  14. The Deuteron Spin-dependent Structure Function $g^{d}_1$ and its First Moment

    CERN Document Server

    Alexakhin, V.Yu.; Alexeev, G.D.; Alexeev, M.; Amoroso, A.; Balestra, F.; Ball, J.; Barth, J.; Baum, G.; Becker, M.; Bedfer, Y.; Bernet, C.; Bertini, R.; Bettinelli, M.; Birsa, R.; Bisplinghoff, J.; Bordalo, P.; Bradamante, F.; Bressan, A.; Brona, G.; Burtin, E.; Bussa, M.P.; Bytchkov, V.N.; Chapiro, A.; Cicuttin, A.; Colantoni, M.; Colavita, A.A.; Costa, S.; Crespo, M.L.; d'Hose, N.; Dalla Torre, S.; Das, S.; Dasgupta, S.S.; De Masi, R.; Dedek, N.; Demchenko, D.; Denisov, O.Yu.; Dhara, L.; Diaz, V.; Dinkelbach, A.M.; Donskov, S.V.; Dorofeev, V.A.; Doshita, N.; Duic, V.; Dunnweber, W.; Efremov, A.; Eversheim, P.D.; Eyrich, W.; Faessler, M.; Fauland, P.; Ferrero, A.; Ferrero, L.; Finger, M.; M. Finger jr.; Fischer, H.; Franz, J.; Friedrich, J.M.; Frolov, V.; Garfagnini, R.; Gautheron, F.; Gavrichtchouk, O.P.; Gerassimov, S.; Geyer, R.; Giorgi, M.; Gobbo, B.; Goertz, S.; Gorin, A.M.; Grajek, O.A.; Grasso, A.; Grube, B.; Guskov, A.; Haas, F.; Hannappel, J.; von Harrach, D.; Hasegawa, T.; Hedicke, S.; Heinsius, F.H.; Hermann, R.; Hess, C.; Hinterberger, F.; von Hodenberg, M.; Horikawa, N.; Horikawa, S.; Horn, I.; Ilgner, C.; Ioukaev, A.I.; Ivanchin, I.; Ivanov, O.; Iwata, T.; Jahn, R.; Janata, A.; Joosten, R.; Jouravlev, N.I.; Kabuss, E.; Kang, D.; Ketzer, B.; Khaustov, G.V.; Khokhlov, Yu. A.; Kisselev, Yu.; Klein, F.; Klimaszewski, K.; Koblitz, S.; Koivuniemi, J.H.; Kolosov, V.N.; Komissarov, E.V.; Kondo, K.; Konigsmann, K.; Konorov, I.; Konstantinov, V.F.; Korentchenko, A.S.; Korzenev, A.; Kotzinian, A.M.; Koutchinski, N.A.; Kouznetsov, O.; Kowalik, K.; Kramer, D.; Kravchuk, N.P.; Krivokhizhin, G.V.; Kroumchtein, Z.V.; Kubart, J.; Kuhn, R.; Kukhtin, V.; Kunne, F.; Kurek, K.; Ladygin, M.E.; Lamanna, M.; Le Goff, J.M.; Leberig, M.; Lednev, A.A.; Lehmann, A.; Lichtenstadt, J.; Liska, T.; Ludwig, I.; Maggiora, A.; Maggiora, M.; Magnon, A.; Mallot, G.K.; Marchand, C.; Marroncle, J.; Martin, A.; Marzec, J.; Masek, L.; Massmann, F.; Matsuda, T.; Matthia, D.; Maximov, A.N.; Meyer, W.; Mielech, A.; Mikhailov, Yu. V.; Moinester, M.A.; Nagel, T.; Nahle, O.; Nassalski, J.; Neliba, S.; Neyret, D.P.; Nikolaenko, V.I.; Nikolaev, K.; Nozdrin, A.A.; Obraztsov, V.F.; Olshevsky, A.G.; Ostrick, M.; Padee, A.; Pagano, P.; Panebianco, S.; Panzieri, D.; Paul, S.; Peshekhonov, D.V.; Peshekhonov, V.D.; Piragino, G.; Platchkov, S.; Pochodzalla, J.; Polak, J.; Polyakov, V.A.; Pontecorvo, G.; Popov, A.A.; Pretz, J.; Procureur, S.; Quintans, C.; Ramos, S.; Reicherz, G.; Rondio, E.; Rozhdestvensky, A.M.; Ryabchikov, D.; Samoylenko, V.D.; Sandacz, A.; Santos, H.; Sapozhnikov, M.G.; Savin, I.A.; Schiavon, P.; Schill, C.; Schmitt, L.; Schroeder, W.; Seeharsch, D.; Seimetz, M.; Setter, D.; Shevchenko, O.Yu.; Siebert, H.W.; Silva, L.; Sinha, L.; Sissakian, A.N.; Slunecka, M.; Smirnov, G.I.; Sozzi, F.; Srnka, A.; Stinzing, F.; Stolarski, M.; Sugonyaev, V.P.; Sulc, M.; Sulej, R.; Tchalishev, V.V.; Tessaro, S.; Tessarotto, F.; Teufel, A.; Tkatchev, L.G.; Trippel, S.; Venugopal, G.; Virius, M.; Vlassov, N.V.; Webb, R.; Weise, E.; Weitzel, Q.; Windmolders, R.; Wislicki, W.; Zaremba, K.; Zavertyaev, M.; Zemlyanichkina, E.; Zhao, J.; Zvyagin, A.

    2007-01-01

    We present a measurement of the deuteron spin-dependent structure function g^d_1 based on the data collected by the COMPASS experiment at CERN during the years 2002-2004. The data provide an accurate evaluation for \\Gamma^d_1, the first moment of g^d_1(x), and for the matrix element of the singlet axial current, a_0. The results of QCD fits in the next to leading order (NLO) on all g1 deep inelastic scattering data are also presented. They provide two solutions with the gluon spin distribution function \\Delta_G positive or negative, which describe the data equally well. In both cases, at Q^2 = 3(GeV/c)^2 the first moment of \\Delta G is found to be of the order of 0:2 - 0:3 in absolute value.

  15. Electronic structure and spectral properties of RCuSi (R=Nd,Gd) compounds

    Energy Technology Data Exchange (ETDEWEB)

    Knyazev, Yu.V., E-mail: knyazev@imp.uran.ru [Institute of Metal Physics, Russian Academy of Sciences, Ural Branch, 620990 Yekaterinburg (Russian Federation); Lukoyanov, A.V. [Institute of Metal Physics, Russian Academy of Sciences, Ural Branch, 620990 Yekaterinburg (Russian Federation); Ural Federal University, 620002 Yekaterinburg (Russian Federation); Kuz’min, Yu.I. [Institute of Metal Physics, Russian Academy of Sciences, Ural Branch, 620990 Yekaterinburg (Russian Federation); Gupta, Sachin; Suresh, K.G. [Department of Physics, Indian Institute of Technology Bombay, 400076 Mumbai (India)

    2016-04-15

    We report a joint experimental and theoretical investigation of optical properties and electronic structure of NdCuSi and GdCuSi compounds. Optical characteristics have been studied employing ellipsometry in a spectral range 0.22–15 μm. Spin-polarized calculations of the electronic structure have been performed using LSDA+U method accounting for electronic correlations in the 4f shell of rare earth elements. Additionally, we probe our electronic structures by calculating the interband optical conductivities and comparing them with spectral measurement. We find that all main features of the experimental curves have been qualitative interpreted using the calculated densities of states.

  16. Structural and dielectric behavior of Cr3+ and Gd3+ substituted Ni-Zn nano ferrites

    Science.gov (United States)

    Anupama M., K.; Jagadeesha Angadi, V.; Matteppanavar, Shidaling; Pattar, Vinayak; Rudraswamy, B.

    2016-05-01

    A series of Gd3+ doped nano crystalline Ni0.6Zn0.4Cr0.5GdxFe1.5-xO4 (where x=0. 00, 0.02, 0.04, 0.06) were prepared by solution combustion method using oxalyl dehydrazide (ODH) as a fuel. The Structural and dielectric behavior of as synthesized material was characterized through X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR). XRD pattern reveals that the formation of single phase with cubic spinel structure. The average crystallite size and lattice parameter were found to increase with increasing Gd3+ concentration. The FTIR spectra shows two strong absorption bands at 387 cm-1 and 564 cm-1 both represents tetrahedral and octahedral stretching bonds respectively. The dielectric properties were carried out as a function of frequency and composition with the frequency range 40Hz to 10MHz. All the samples show the collective contribution of n-type and p-type carriers. The permittivity were found to decrease with increasing of Gd3+ concentration this is due to hopping off electrons and charge transport which is typical characteristic of polar dielectrics. Complex impedance was studied to know the contribution of grains and grain boundary resistance has explained according to the Maxwell Wagener type two layer model.

  17. Inhomogeneous ferrimagnetic-like behavior in Gd{sub 2/3}Ca{sub 1/3}MnO{sub 3} single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Haberkorn, N. [Comision Nacional de Energia Atomica, Centro Atomico Bariloche, S. C. de Bariloche, 8400 R.N. (Argentina); Instituto Balseiro, Universidad Nacional de Cuyo and Comision Nacional de Energia Atomica, S. C. de Bariloche, 8400 R.N. (Argentina)], E-mail: nhaberk@cab.cnea.gov.ar; Larregola, S. [Facultad de Quimica, Bioquimica y Farmacia, Universidad Nacional de San Luis, Chacabuco y Pedernera, San Luis 5700 (Argentina); Franco, D. [Facultad de Ciencias Quimicas, Universidad Nacional de Cordoba, 5000 Cordoba (Argentina); Nieva, G. [Comision Nacional de Energia Atomica, Centro Atomico Bariloche, S. C. de Bariloche, 8400 R.N. (Argentina); Instituto Balseiro, Universidad Nacional de Cuyo and Comision Nacional de Energia Atomica, S. C. de Bariloche, 8400 R.N. (Argentina)

    2009-05-15

    We present a study of the magnetic properties of Gd{sub 2/3}Ca{sub 1/3}MnO{sub 3} single crystals at low temperatures, showing that this material behaves as an inhomogeneous ferrimagnet. In addition to small saturation magnetization at 5 K, we have found history dependent effects in the magnetization and the presence of exchange bias. These features are compatible with microscopic phase separation in the clean Gd{sub 2/3}Ca{sub 1/3}MnO{sub 3} system studied.

  18. Spectroscopic properties and laser performance at 1,066 nm of a new laser crystal Nd:GdTaO4

    Science.gov (United States)

    Peng, Fang; Yang, Huajun; Zhang, Qingli; Luo, Jianqiao; Liu, Wenpeng; Sun, Dunlu; Dou, Renqin; Sun, Guihua

    2015-03-01

    A new laser medium Nd3+:GdTaO4 single crystal with high optical quality was grown successfully by the Czochralski method, and its high-efficiency laser operation at 1,066 nm was demonstrated for the first time. The absorption cross section of the crystal at 808 nm is 5.098 × 10-20 cm2, and the full width at half maximum of this absorption band is about 6 nm. Spectral properties are investigated by Judd-Ofelt theory. The stimulated emission cross section at 1,066 nm is 3.9 × 10-19 cm2, and the fluorescence lifetime of 4F3/2 level is 178.4 μs. A diode end-pumped Nd:GdTaO4 laser at 1,066 nm with the maximum output power of 2.5 W is achieved in the continuous-wave mode. The optical-to-optical conversion efficiency and slope efficiency are 34.6 and 36 %, respectively. In addition, the fluorescence branching ratio of 4F3/2 → 4I9/2 transition reaches 44.4 %, indicating that Nd:GdTaO4 may be an efficient laser medium at 920 nm. All the results demonstrate that Nd:GdTaO4 crystal is a good candidate for laser diode-pumped laser material.

  19. Effect of Gd and Cr substitution on the structural, electronic and magnetic phases of SrRuO3: a case study of doping and chemical phase separation

    Science.gov (United States)

    Dalal, B.; Sarkar, B.; De, S. K.

    2017-12-01

    We explore the crystal structure, electrical resistivity and magnetic behavior of the compositional series (SrRuO3)1-x (GdCrO3) x (where 0 ≤slant x ≤slant 1 ), which resides between orthorhombic ferromagnetic (FM) metal SrRuO3 (TC = 160 K) and orthorhombic antiferromagnetic (AFM) insulator GdCrO3 (TN = 170 K). Crystal structure analysis reveals that complete solid solution exists only up to x = 0.1 , above which chemical phase separation of two/three phases occurs, and persists up to x = 0.7 . X-ray photoelectron spectroscopy measurement also corroborates the existence of Cr5+ for the intermediate composition x = 0.4 , which reinforces the astonishing scheelite-type GdCrO4 formation (at ambient pressure) for 0.2 ≤slant x ≤slant 0.5 compositions. Electrical resistivity measurements affirm the temperature driven metal to insulator (M–I) transition for x = 0.05 and 0.1 samples. Low temperature insulating state in these samples is interpreted by electron–electron interaction of weak disordered systems. Precise analysis of temperature dependent resistivity for x ≥slant 0.2 samples (which have insulating ground state) dictate that the transport phenomenon is mainly associated with Arrhenius-type charge conduction, Mott’s variable range hopping, short-range and long-range Coulomb interaction mediated hopping processes, due to the high degree of randomness. Interruption of magnetic Ru–O–Ru interaction by Ru–O–Cr and Cr–O–Cr interactions lowers the FM transition temperature (T C), and thereby introduces Griffiths phase in phase separated samples. Furthermore, we believe that a sharp rise in magnetization at low temperature for x ≥slant 0.2 samples is due to the formation of AFM GdCrO4 phase. Prominent thermal hysteresis in temperature dependent magnetization curves for x ≥slant 0.8 , and appearance of spin-reorientation transition for x = 1 are the distinct indications for transformation into canted AFM GdCrO3 oxide at higher x. The effective

  20. Effect of Gd and Cr substitution on the structural, electronic and magnetic phases of SrRuO3: a case study of doping and chemical phase separation.

    Science.gov (United States)

    Dalal, B; Sarkar, B; De, S K

    2017-12-13

    We explore the crystal structure, electrical resistivity and magnetic behavior of the compositional series (SrRuO 3 )[Formula: see text] (GdCrO 3 ) x (where [Formula: see text]), which resides between orthorhombic ferromagnetic (FM) metal SrRuO 3 ([Formula: see text] K) and orthorhombic antiferromagnetic (AFM) insulator GdCrO 3 ([Formula: see text] K). Crystal structure analysis reveals that complete solid solution exists only up to [Formula: see text], above which chemical phase separation of two/three phases occurs, and persists up to [Formula: see text]. X-ray photoelectron spectroscopy measurement also corroborates the existence of [Formula: see text] for the intermediate composition [Formula: see text], which reinforces the astonishing scheelite-type GdCrO 4 formation (at ambient pressure) for [Formula: see text] compositions. Electrical resistivity measurements affirm the temperature driven metal to insulator (M-I) transition for [Formula: see text] and [Formula: see text] samples. Low temperature insulating state in these samples is interpreted by electron-electron interaction of weak disordered systems. Precise analysis of temperature dependent resistivity for [Formula: see text] samples (which have insulating ground state) dictate that the transport phenomenon is mainly associated with Arrhenius-type charge conduction, Mott's variable range hopping, short-range and long-range Coulomb interaction mediated hopping processes, due to the high degree of randomness. Interruption of magnetic Ru-O-Ru interaction by Ru-O-Cr and Cr-O-Cr interactions lowers the FM transition temperature (T C ), and thereby introduces Griffiths phase in phase separated samples. Furthermore, we believe that a sharp rise in magnetization at low temperature for [Formula: see text] samples is due to the formation of AFM GdCrO 4 phase. Prominent thermal hysteresis in temperature dependent magnetization curves for [Formula: see text], and appearance of spin-reorientation transition for

  1. Amine free crystal structure: The crystal structure of d(CGCGCG)2 and methylamine complex crystal

    International Nuclear Information System (INIS)

    Ohishi, Hirofumi; Tsukamoto, Koji; Hiyama, Yoichi; Maezaki, Naoyoshi; Tanaka, Tetsuaki; Ishida, Toshimasa

    2006-01-01

    We succeeded in the crystallization of d(CGCGCG) 2 and methylamine Complex. The crystal was clear and of sufficient size to collect the X-ray crystallographic data up to 1.0 A resolution using synchrotron radiation. As a result of X-ray crystallographic analysis of 2F o - F c map was much clear and easily traced. It is First time monoamine co-crystallizes with d(CGCGCG) 2 . However, methylamine was not found from the complex crystal of d(CGCGCG) 2 and methylamine. Five Mg ions were found around d(CGCGCG) 2 molecules. These Mg ions neutralized the anion of 10 values of the phosphate group of DNA with five Mg 2+ . DNA stabilized only by a metallic ion and there is no example of analyzing the X-ray crystal structure like this. Mg ion stabilizes the conformation of Z-DNA. To use monoamine for crystallization of DNA, we found that we can get only d(CGCGCG) 2 and Mg cation crystal. Only Mg cation can stabilize the conformation of Z-DNA. The method of using the monoamine for the crystallization of DNA can be applied to the crystallization of DNA of long chain of length in the future like this

  2. Synthesis, crystal structure, theoretical study and luminescence ...

    Indian Academy of Sciences (India)

    phenanthroline) has been synthesized and characterized by elemental analysis, infrared spectroscopy, ultraviolet-visible spectroscopy, X-ray single crystal analysis and fluorescent analysis. Its crystal structure is monoclinic with space group 2/ and ...

  3. Quasicrystal Approximants in the RE-Au-SM systems (RE = Gd, Tb, Ho, Yb; SM = Si, Ge) : Syntheses, structures and properties

    OpenAIRE

    Gebresenbut, Girma Hailu

    2016-01-01

    In this study, new Tsai-type 1/1 quasicrystal approximants (ACs) in the RE-Au-SM systems (RE = Gd, Tb, Ho, Yb; SM = Si, Ge) were synthesized using high temperature synthesis techniques such as self-flux, arc-melting-annealing and novel arc-melting-self-flux methods. The syntheses not only provided appropriate samples for the intended structural and physical property measurements but could also be adapted to other systems, especially where crystal growth is a challenge. The newly developed arc...

  4. Structural and optical properties of Tb-doped Na-Gd metaphosphate glasses and glass-ceramics

    Czech Academy of Sciences Publication Activity Database

    Moretti, F.; Vedda, A.; Nikl, Martin; Nitsch, Karel

    2009-01-01

    Roč. 21, č. 15 (2009), 155103/1-155103/7 ISSN 0953-8984 R&D Projects: GA AV ČR IAA200100626 Institutional research plan: CEZ:AV0Z10100521 Keywords : Na-Gd metaphosphate glass * glass -ceramics * NaGd(PO 3 ) 4 * optical properties * structural properties * Raman spectroscopy Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.964, year: 2009

  5. Crystal structure of hexagonal RE(CO{sub 3})OH

    Energy Technology Data Exchange (ETDEWEB)

    Michiba, Kiyonori; Tahara, Takeshi; Nakai, Izumi [Tokyo Univ. of Science, Shinjuku (Japan). Faculty of Science; Miyawaki, Ritsuro; Matsubara, Satoshi [National Museum of Nature and Science, Tokyo (Japan). Dept. of Geology and Paleontology

    2011-07-01

    Hexagonal rare earth carbonate hydroxides, RE(CO{sub 3})OH, where RE = La, Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, and Er, were hydrothermally synthesized from formic acid and hydroxide gels of rare earth elements. The crystals exhibited bicephalous hexagonal prisms with lengths of several tens of micrometers. The crystal structures of a series of hexagonal RE(CO{sub 3})OH were solved using the single crystal CCD-XRD intensity data sets. The space groups of the synthetic hexagonal RE(CO{sub 3})OH crystals are all P- anti 6. The present study has cast doubt upon the space group P- anti 62c previously reported for the natural Ce(CO{sub 3})OH, hydroxylbastnaesite-(Ce). The cell parameters decreased linearly with decreases in the ionic radii of the rare earth elements. La(CO{sub 3})OH showed the largest unit cell (a = 12.6752(6), c = 10.0806(10) A), while Er(CO{sub 3})OH showed the smallest (a = 11.8977(4), c = 9.6978(8) A). The rare earth atoms are in ninefold coordination with oxygen atoms to form a tricapped trigonal prism. The structure consists of layers of {sup 2}{infinity}[(OH)RE{sub 3/3}]{sup 2+} ions linked by carbonate ions. Raman spectra indicate the presence of carbonate and hydroxide groups. An evolutionary shift was observed from La to Er towards higher frequency, which was associated with a decreasing RE-O bond length. (orig.)

  6. Crystal structure study of new lanthanide silicates with silico-carnotite structure

    International Nuclear Information System (INIS)

    Piccinelli, F.; Lausi, A.; Speghini, A.; Bettinelli, M.

    2012-01-01

    The crystal structures of new rare earth-based silicate compounds (Ca 3 Eu 2 Si 3 O 12 , Ca 3 Gd 2 Si 3 O 12 , Ca 3 Dy 2 Si 3 O 12 , Ca 3 Er 2 Si 3 O 12 and Ca 3 Lu 2 Si 3 O 12 ) have been determined using powder X-ray diffraction. From Rietveld refinement calculations on the collected powder patterns we observe a different distribution of the rare earth ions on the three available crystal sites characterized by different coordination numbers, depending on the ionic radius of the rare earth ion. The reasons of the instability of the silico-carnotite structure for lanthanide ions larger than Eu 3+ have been deduced. In addition, in order to detect crystal phase transitions, the powder patterns of Ca 3 Eu 2 Si 3 O 12 and Ca 3 Sm 2 Si 3 O 12 samples have been collected as a function of the temperature (RT-1000 °C range), but no phase transitions have been observed. - Graphical abstract: Synchrotron X-ray diffraction allows us the accurate determination of the RE 3+ ions distribution on the three available crystal sites of the silico-carnotite structure. Highlights: ► The structure of the Ca 3 M 2 Si 3 O 12 (M=Eu, Gd, Dy, Er and Lu) was determined. ► Different distribution of RE 3+ ions on the three available crystal sites was observed. ► The instability of the silico-carnotite structure for RE=La→Sm was discussed.

  7. Phase equilibria and crystal chemistry of the CaO-½Gd2O3-CoOz system at 885 °C in air

    Science.gov (United States)

    Wong-Ng, W.; Laws, W.; Lapidus, S. H.; Ribaud, L.; Kaduk, J. A.

    2017-10-01

    The CaO-½Gd2O3-CoOz system prepared at 885 °C in air consists of two thermoelectric calcium cobaltate compounds, namely, the 2D thermoelectric oxide solid solution, (Ca3-xGdx)Co4O9-z (0 ≤ x ≤ 0.42) which has a misfit layered structure, and the 1D Ca3Co2O6 compound which consists of chains of alternating CoO6 trigonal prisms and CoO6 octahedra. Ca3Co2O6 was found to be a point compound. In the peripheral binary systems, Gd was not present in the Ca site of CaO, while a small solid solution region was identified for (Gd1-xCax)O(3-z)/2 (0 ≤ x ≤ 0.075). A solid solution region of distorted perovskite, (Gd1-xCax)CoO3-z (0 ≤ x ≤ 0.24, space group Pnma) was established. The structure of a member of the solid solution, (Gd0.92Ca0.08)CoO3-z, was determined using high resolution synchrotron radiation. A ternary oxide compound CaGdCoO4-z which has an orthorhombic structure (Bmab) was found to be stable at this temperature. Five solid solution tie-line regions and six three-phase regions were determined in the CaO-½Gd2O3-CoOz system. A comparison of the phase diagrams of the CaO-½R2O3-CoOz (R = La, Sm and Gd) systems is provided.

  8. Study of effect of quenching and deformation on KCl: Gd crystals by ...

    Indian Academy of Sciences (India)

    Unknown

    Abstract. The study of ionic conductivity vs reciprocal temperature of pure KCl and KCl crystal doped with. 0⋅1, 0⋅3 and 0⋅5 mole% gadolinium has been carried out in as grown, quenched from elevated temperatures. (100, 350 and 500°C) and annealed at various timings i.e. 2–3 h and deformed by different percentages.

  9. Study of effect of quenching and deformation on KCl: Gd crystals by ...

    Indian Academy of Sciences (India)

    Unknown

    vacancy in the lattice of KCl crystals are calculated. These values are compared with previously reported val- ues. Further, an attempt is made to explain the existence of oxidation state of gadolinium ion in + 3 state rather than in + 2 state as reported earlier. The variation in conductivity with effect of concentration of impu-.

  10. Synthesis, structure and photoluminescence of novel lanthanide (Tb(III), Gd(III)) complexes with 6-diphenylamine carbonyl 2-pyridine carboxylate

    International Nuclear Information System (INIS)

    An Baoli; Gong Menglian; Cheah, Kok-Wai; Wong, Wai-Kwok; Zhang Jiming

    2004-01-01

    A novel organic ligand, 6-diphenylamine carbonyl 2-pyridine carboxylic acid (HDPAP), and the corresponding lanthanide complexes, tris(6-diphenylamine carbonyl 2-pyridine carboxylato) terbium(III) (Tb-DPAP) and tris(6-diphenylamine carbonyl 2-pyridine carboxylato) gadolinium(III) (Gd-DPAP) have been designed and synthesized. The crystal structure and photoluminescence of Tb-DPAP and Gd-DPAP have been studied. The results showed that the lanthanide complexes have electroneutral structures, and the solid terbium complex emits characteristic green fluorescence of Tb(III) ions at room temperature while the gadolinium complex emits the DPAP ligand phosphorescence. The lowest triplet level of DPAP ligand was calculated from the phosphorescence spectrum of Gd-DPAP in N,N-dimethyl formamide (DMF) dilute solution determined at 77 K, and the energy transfer mechanisms in the lanthanide complexes were discussed. The lifetimes of the 5 D 4 levels of Tb 3+ ions in the terbium complex were examined using time-resolved spectroscopy, and the values are 0.0153±0.0001 ms for solid Tb(DPAP) 3 ·11.5H 2 O and 0.074±0.007 ms for 2.5x10 -5 mol/l Tb-DPAP ethanol solution

  11. Luminescence properties and gamma-ray response of the Ce and Ca co-doped (Gd,Y)F{sub 3} single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Kamada, Kei, E-mail: k-kamada@furukawakk.co.jp [Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, Sendai (Japan); Furukawa Co. Ltd. (Japan); Yanagida, Takayuki; Fujimoto, Yutaka; Fukabori, Akihiro [Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, Sendai (Japan); Yoshikawa, Akira [Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, Sendai (Japan); New Industry Creation Hatchery Center, Tohoku University, Sendai (Japan); Nikl, Martin [Institute of Physics AS CR (Czech Republic)

    2011-12-11

    The Ca0.5% and Ce1%, 3%, 7%, 10% co-doped Gd{sub 0.5}Y{sub 0.5}F{sub 3} single crystals were grown by the {mu}-PD method. In the Ca0.5% and Ce3% co-doped sample, Ce{sup 3+}-perturbed luminescence at 380 nm was observed with 32.4 ns photoluminescence decay time. The energy transfer in the sequence of the regular Ce{sup 3+}{yields} (Gd{sup 3+}){sub n}{yields} the perturbed Ce{sup 3+} sites was evidenced through observation of decay time shortening of the regular Ce{sup 3+} and Gd{sup 3+} centers and the change between the Gd{sup 3+} and Ce{sup 3+}-perturbed emission intensity. The gamma-ray excited scintillation response of the Ca0.5%, Ce7% co-doped Gd{sub 0.5}Y{sub 0.5}F{sub 3} sample was investigated with the help of the pulse height spectra and the light yield, energy resolution and non-proportionality was evaluated in the interval of energies of 59.4-1274 keV.

  12. Luminescence properties and gamma-ray response of the Ce and Ca co-doped (Gd,Y)F3 single crystals

    International Nuclear Information System (INIS)

    Kamada, Kei; Yanagida, Takayuki; Fujimoto, Yutaka; Fukabori, Akihiro; Yoshikawa, Akira; Nikl, Martin

    2011-01-01

    The Ca0.5% and Ce1%, 3%, 7%, 10% co-doped Gd 0.5 Y 0.5 F 3 single crystals were grown by the μ-PD method. In the Ca0.5% and Ce3% co-doped sample, Ce 3+ -perturbed luminescence at 380 nm was observed with 32.4 ns photoluminescence decay time. The energy transfer in the sequence of the regular Ce 3+ → (Gd 3+ ) n → the perturbed Ce 3+ sites was evidenced through observation of decay time shortening of the regular Ce 3+ and Gd 3+ centers and the change between the Gd 3+ and Ce 3+ -perturbed emission intensity. The gamma-ray excited scintillation response of the Ca0.5%, Ce7% co-doped Gd 0.5 Y 0.5 F 3 sample was investigated with the help of the pulse height spectra and the light yield, energy resolution and non-proportionality was evaluated in the interval of energies of 59.4-1274 keV.

  13. Growth and scintillation characterization of Ce{sup 3+}-doped Rb{sub 2}LiGdBr{sub 6} single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Rooh, Gul [Department of Physics, Abdul Wali Khan University, Mardan 23200 (Pakistan); Kim, H.J., E-mail: hongjoo@knu.ac.kr [Department of Physics, Kyungpook National University, Daegu 702-701 (Korea, Republic of); Kim, Sunghwan [Department of Radiological Science, Cheongju University, Cheongju 360-764 (Korea, Republic of); Khan, Sajid [Department of Physics, Kohat University of Science & Technology, 26000 (Pakistan)

    2016-10-01

    Growth and scintillation characterizations of the newly developed cerium doped Rb{sub 2}LiGdBr{sub 6} (RLGB) single crystals were investigated. RLGB, which belongs to bromo-elpasolite crystal family, was grown by the vertical Bridgman technique with nominally 1%, 5%, and 10% Ce{sup 3+}-concentration (mole%). X-ray excited luminescence spectra show typical Ce{sup 3+} bands between 350 to 460 nm wavelength regions. A good energy resolution of 5.5% (FWHM) and light yield of 25,500±2600 ph/MeV for 662 keV γ-rays were observed at 5% Ce{sup 3+}-concentration. Under γ-ray excitation, RLGB:Ce{sup 3+} crystals display multi-exponential decays with Ce{sup 3+} like decay components at 23 ns and 29 ns for 1% and 5% Ce-concentrations, respectively. From the results, it is expected that this scintillator could be used as a thermal neutron detector because of Li and Gd ions in the host lattice. Also, like other inorganic halide scintillators, it is very hygroscopic. - Highlights: • Scintillation properties of new Rb{sub 2}LiGdBr{sub 6}:Ce{sup 3+} were presented. • Single crystals of Rb{sub 2}LiGdBr{sub 6} were grown by two zone vertical Bridgman technique. • The grown material was highly hygroscopic and belongs to elpasolite crystal family. • Good energy resolution of 5.5% (FWHM) and light yield of 25,500±2600 ph/MeV were obtained under γ-ray excitation. • This material displayed multiexponential decays with Ce{sup 3+} like decay components.

  14. Structure and magnetic properties of Gd{sub x}Y{sub 1−x}FeO{sub 3} obtained by mechanosynthesis

    Energy Technology Data Exchange (ETDEWEB)

    Bolarín-Miró, A.M. [Área Académica de Ciencias de la Tierra y Materiales, Universidad Autónoma del Estado de Hidalgo Mineral de la Reforma, Hidalgo 42184 (Mexico); Sánchez-De Jesús, F., E-mail: fsanchez@uaeh.edu.mx [Área Académica de Ciencias de la Tierra y Materiales, Universidad Autónoma del Estado de Hidalgo Mineral de la Reforma, Hidalgo 42184 (Mexico); Cortés-Escobedo, C.A. [Centro de Investigación e Innovación Tecnológica del IPN, Distrito Federal 02250 (Mexico); Valenzuela, R. [Depto. de Materiales Metálicos y Cerámicos, Instituto de Investigaciones en Materiales, Universidad Nacional Autónoma de México, México D.F. 04510 (Mexico); Ammar, S. [ITODYS, UMR 7086, Université de Paris-Diderot, 75250 Paris Cedex (France)

    2014-02-15

    Highlights: • Orthohombic GDxY1-xFeO3 was obtained by mechanosynthesis after 5 h of milling. • Mechanosynthesized GdxY1-xFeO3 show weak ferromagnetic behavior. • Mechanosynthesis promotes unexpected magnetic properties in GdxY1-xFeO3. • The maximum magnetization that was reached 7.7 emu/g for Gdo.75Y0.25FeO3. • For Gd0.5Y0.5FeO3, the magnetization decreases down to 2.1 emu/g. -- Abstract: Solid solutions of yttrium–gadolinium orthoferrites Gd{sub x}Y{sub 1−x}FeO{sub 3} (0 ⩽ x ⩽ 1) were prepared by high-energy ball milling. The aim of this work was to study the influence of the synthesis parameters on the crystal structure and the magnetic behavior of these solid solutions. The precursors, Fe{sub 2}O{sub 3}, Y{sub 2}O{sub 3} and Gd{sub 2}O{sub 3}, mixed in a stoichiometric ratio to obtain these orthoferrites, were milled for different times (up to 5 h). X-ray diffraction and Rietveld refinement were used to elucidate the phase transformation as a function of the milling time. Results showed the complete formation of orthoferrite with an orthorhombic structure (S.G. Pbnm) without any annealing after 5 h of milling for all of the compositions. The effect of the synthesis process and the x value on the crystal structure and the magnetic properties were also studied. All of the synthesized powders demonstrated weak ferromagnetic behavior. In particular, an increase in the maximum magnetization for all the compositions was found, with a maximum that reached 7.7 emu/g for Gd{sub 0.75}Y{sub 0.25}FeO{sub 3}. For Gd{sub 0.5}Y{sub 0.5}FeO{sub 3}, the magnetization decreases down to 2.1 emu/g. A small contamination of metallic Fe was confirmed through electron spin resonance experiments.

  15. Photocatalytic Water Splitting for Hydrogen Production with Gd2MSbO7 (M = Fe, In, Y Photocatalysts under Visible Light Irradiation

    Directory of Open Access Journals (Sweden)

    Jingfei Luan

    2014-12-01

    Full Text Available Novel photocatalysts Gd2FeSbO7, Gd2InSbO7 and Gd2YSbO7 were synthesized by the solid state reaction method for the first time. A comparative study about the structural and photocatalytic properties of Gd2MSbO7 (M = Fe, In, Y was reported. The results showed that Gd2FeSbO7, Gd2InSbO7 and Gd2YSbO7 crystallized with the pyrochlore-type structure, cubic crystal system and space group Fd3m. The lattice parameter a for Gd2FeSbO7, Gd2InSbO7 or Gd2YSbO7 was 10.276026 Å, 10.449546 Å or 10.653651 Å. The band gap of Gd2FeSbO7, Gd2InSbO7 or Gd2YSbO7 was estimated to be 2.151 eV, 2.897 eV or 2.396 eV. For the photocatalytic water-splitting reaction, H2 or O2 evolution was observed from pure water with Gd2FeSbO7, Gd2InSbO7 or Gd2YSbO7 as catalyst under visible light irradiation (wavelength > 420 nm. Moreover, H2 or O2 also spilt by using Gd2FeSbO7, Gd2InSbO7 or Gd2YSbO7 as catalyst from CH3OH/H2O or AgNO3/H2O solutions under visible light irradiation (λ > 420 nm. Gd2FeSbO7 showed the highest activity compared with Gd2InSbO7 or Gd2YSbO7. At the same time, Gd2InSbO7 showed higher activity compared with Gd2YSbO7. The photocatalytic activities were further improved under visible light irradiation with Gd2FeSbO7, Gd2InSbO7 or Gd2YSbO7 being loaded by Pt, NiO or RuO2. The effect of Pt was better than that of NiO or RuO2 for improving the photocatalytic activity of Gd2FeSbO7, Gd2InSbO7 or Gd2YSbO7.

  16. Optical absorbances of Gd3Ga5O12 single crystals under shock compression to 211 GPa

    Science.gov (United States)

    Liu, Q. C.; Zhou, X. M.; Luo, S. N.

    2017-04-01

    Shock-induced opacity in Gd3Ga5O12 (GGG) single crystals is investigated by transmission/emission measurements at 16 wavelengths (400-800 nm), as well as complementary particle velocity measurements at 1550 nm, in the pressure range of 47-211 GPa. Optical transmission spectra through the shocked samples are measured with a in-situ, shock-generated light source, and the resultant extinction coefficients of different wavelengths and shock pressures obtained. As shock strength increases, the optical opacity of the shocked GGG increases and peaks at 75 GPa (the transparent-opaque transition), drops at 75-100 GPa (the opaque-transparent transition), and then increases again. The transparency recovery coincides with a solid-solid phase transition. The microstructure changes associated with the solid-solid phase transition and plastic deformation most likely cause the loss and recovery of transparency. GGG can be useful as a high pressure window for laser velocimetry (1550 nm) or optical pyrometry (400-800 nm) in the ranges of 100-140 GPa and 80-120 GPa, respectively.

  17. Ordered misfit dislocations in epitaxial Gd doped CeO2 thin films deposited on (001)YSZ single crystal substrates

    Science.gov (United States)

    Petrișor, T.; Meledin, A.; Boulle, A.; Moș, R. B.; Gabor, M. S.; Ciontea, L.; Petrișor, T.

    2018-03-01

    Misfit dislocations are ubiquitous in thin film systems, and their presence can profoundly affect the chemical and physical properties of materials. In the present paper, we investigate the misfit dislocation array present at the interface of a Gd doped CeO2 thin film epitaxially grown on a (001) yttria stabilized zirconia (YSZ) single crystal substrate. Because of the large misfit strain (-4.9%), the growth takes place by domain-matching epitaxy with the formation of geometrical misfit dislocations. Transmission electron microscopy (TEM) observations, combined with geometrical phase analysis and strain field calculations (in the case of elastic isotropy), reveal that the misfit dislocations are of purely edge type with Burgers vector b = ½[110] and with the dislocations lines parallel to the [1-10] direction. X-ray diffraction, combined with Monte Carlo simulations, allow to quantify the statistical properties of the dislocations ensemble. It is found that the dislocations are distributed according to a Gamma distribution with a mean dislocation spacing of 7.4 nm and with a spacing ranging from 3.5 to 12 nm, in excellent agreement with TEM observations and with the values expected from the relaxation of the misfit strain.

  18. Passivation of the surfaces of single crystal gadolinium molybdate (Gd2(MoO4)3) against attack by hydrofluoric acid by inert ion beam irradiation

    International Nuclear Information System (INIS)

    Bhalla, A.; Cross, L.E.; Tongson, L.

    1978-01-01

    The passivation effect from inert ion beam bombardment has been studied on a ferroelectric surface. The mechanism in these materials may have some additional contributions because of the polarization charges of the domains and the dipole effect (ion beam and surface species) on the surfaces. For these studies Gd 2 (MoO 4 ) 3 (GMO) crystals were selected. Two possible mechanisms of passivation of GMO surfaces when bombarded with ion beams are discussed

  19. Enhanced flux pinning by BaZrO3 and (Gd,y)2O3 nano-structures in metal organic chemical vapor deposited GdYBCO high temperature superconductor tapes

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Y [SuperPower Incorporated, Schenectady, New York; Selvamanickam, V. [SuperPower Incorporated, Schenectady, New York; Paranthaman, Mariappan Parans [ORNL; Cantoni, Claudia [ORNL; Aytug, Tolga [ORNL; Goyal, Amit [ORNL; Lee, Dominic F [ORNL; Specht, Eliot D [ORNL; Zuev, Yuri L [ORNL; Zhang, Yifei [ORNL

    2009-01-01

    We have formed BaZrO3 nano-columns and (Gd,Y)2O3 nano-precipitates in reel-to-reel MOCVD processed (Gd,Y)Ba2Cu3O7-x coated conductors and increased the critical currents (Ic) of the conductors in applied magnetic fields to remarkable levels. A (Gd,Y)Ba2Cu3O7-x tape of 1m length with 6.5% Zr-additions and 30% composition rich in both Gd and Y showed Ic values of 813 A/cm-width at (self-field, 77K) and above 186 A/cm-width at (1T, 77K). The strongly enhanced flux pinning over a wide range of magnetic field orientations can be attributed to the bidirectionally aligned defect structures of BaZrO3 and (Gd,Y)2O3 created by optimized MOCVD conditions.

  20. Couples Magnetic and Structural Transitions in High-Purity Dy and Gd5SbxGe4-x

    Energy Technology Data Exchange (ETDEWEB)

    Chernyshov, Alexander S. [Iowa State Univ., Ames, IA (United States)

    2006-01-01

    Magnetic materials exhibiting magnetic phase transitions simultaneously with structural rearrangements of their crystal lattices hold a promise for numerous applications including magnetic refrigeration, magnetomechanical devices and sensors. We undertook a detailed study of a single crystal of dysprosium metal, which is a classical example of a system where magnetic and crystallographic sublattices can be either coupled or decoupled from one another. Magnetocaloric effect, magnetization, ac magnetic susceptibility, and heat capacity of high purity single crystals of dysprosium have been investigated over broad temperature and magnetic field intervals with the magnetic field vector parallel to either the a- or c-axes of the crystal. Notable differences in the behavior of the physical properties when compared to Dy samples studied in the past have been observed between 110 K and 125 K, and between 178 K and ~210 K. A plausible mechanism based on the formation of antiferromagnetic clusters in the impure Dy has been suggested in order to explain the reduction of the magnetocaloric effect in the vicinity of the Neel point. Experimental and theoretical investigations of the influence of commensurability effects on the magnetic phase diagram and the value of the magnetocaloric effect have been conducted. The presence of newly found anomalies in the physical properties has been considered as evidence of previously unreported states of Dy. The refined magnetic phase diagram of dysprosium with the magnetic field vector parallel to the a-axis of a crystal has been constructed and discussed. The magnetic and crystallographic properties of Gd5SbxGe4-x pseudo-binary system were studied by x-ray diffraction (at room temperature), heat capacity, ac-magnetic susceptibility, and magnetization in the temperature interval 5-320 K in magnetic fields up to 100 kOe. The magnetic properties of three composition (x = 0.5, 1,2) were examined in detail. The

  1. Luminescent and laser properties of Yb Er:GdCa4O(BO3)3: a new crystal for eye-safe 1.5-μm lasers

    Science.gov (United States)

    Denker, B.; Galagan, B.; Ivleva, L.; Osiko, V.; Sverchkov, S.; Voronina, I.; Hellstrom, J. E.; Karlsson, G.; Laurell, F.

    2004-09-01

    We present for the first time 1.5-μm laser emission in Yb Er:GdCa4O(BO3)3 (GdCOB). The crystals were grown by the Czochralski method from platinum crucibles. Spectroscopic and laser tests of the crystals are described. A continuous-wave output power of 80 mW was achieved in a monolithic microchip cavity under laser-diode pumping.

  2. Minimization of lattice parameter change in Czochralski grown (Gd sub 1-x Y sub x ) sub 3 Ga sub 5 O sub 12 garnet single crystal

    Energy Technology Data Exchange (ETDEWEB)

    Kimura, Hideo; Numazawa, Takenori; Sato, Mitsunori; Maeda, Hiroshi (National Research Inst. for Metals, Ibaraki (Japan)); Sakamoto, Masaru (Nippon Mining Co. Ltd., Saitama (Japan))

    1992-05-01

    Single crystals of (Gd{sub 1-x}Y{sub x}){sub 3}Ga{sub 5}O{sub 12} rare-earth garnet solid solutions were grown by using the Czochralski technique and their lattice parameter change along the growth direction was minimized by means of the combination of a solid solution effect and a nonstoichiometry effect for the garnet. The single crystals are promising magnetic refrigerants for magnetic refrigerators to generate a low temperature atmosphere below 1 K. (orig.).

  3. Synthesis, crystal structure, thermal analysis and dielectric ...

    Indian Academy of Sciences (India)

    In both the materials, the crystal structure has been determined by X-ray single crystal analysis at room temperature (293 K). The compound structures consist of K + (or NH 4 + ) cations and double chains of CdCl 6 octahedra sharing one edge extending along b -axis. The mixture of KA + /NH 4 + cations are located ...

  4. Synthesis, crystal structures, spectroscopic characterization and in ...

    Indian Academy of Sciences (India)

    Both the complexes were structurally characterized by single crystal XRD. The crystal structure of complex 1 displays a distorted square pyramidal geometry in which Schiff base is coordinated to the Cu(II) ion via ONO-donor in the axial mode, whereas, the chelating diamine displays axial and equatorial mode of binding via ...

  5. What makes a crystal structure report valid?

    NARCIS (Netherlands)

    Spek, Anthony L.|info:eu-repo/dai/nl/156517566

    2018-01-01

    Single crystal X-ray crystallography has developed into a unique, highly automated and accessible tool to obtain detailed information on molecular structures. Proper archival makes that referees, readers and users of the results of reported crystal structures no longer need to depend solely on the

  6. Crystal structure analysis of intermetallic compounds

    Science.gov (United States)

    Conner, R. A., Jr.; Downey, J. W.; Dwight, A. E.

    1968-01-01

    Study concerns crystal structures and lattice parameters for a number of new intermetallic compounds. Crystal structure data have been collected on equiatomic compounds, formed between an element of the Sc, Ti, V, or Cr group and an element of the Co or Ni group. The data, obtained by conventional methods, are presented in an easily usable tabular form.

  7. Crystal structure of prethrombin-1

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Zhiwei; Pelc, Leslie A.; Di Cera, Enrico (St. Louis-MED)

    2010-11-15

    Prothrombin is the zymogen precursor of the clotting enzyme thrombin, which is generated by two sequential cleavages at R271 and R320 by the prothrombinase complex. The structure of prothrombin is currently unknown. Prethrombin-1 differs from prothrombin for the absence of 155 residues in the N-terminal domain and is composed of a single polypeptide chain containing fragment 2 (residues 156-271), A chain (residues 272-320), and B chain (residues 321-579). The X-ray crystal structure of prethrombin-1 solved at 2.2-{angstrom} resolution shows an overall conformation significantly different (rmsd = 3.6 {angstrom}) from that of its active form meizothrombin desF1 carrying a cleavage at R320. Fragment 2 is rotated around the y axis by 29{sup o} and makes only few contacts with the B chain. In the B chain, the oxyanion hole is disrupted due to absence of the I16-D194 ion pair and the Na{sup +} binding site and adjacent primary specificity pocket are highly perturbed. A remarkable feature of the structure is that the autolysis loop assumes a helical conformation enabling W148 and W215, located 17 {angstrom} apart in meizothrombin desF1, to come within 3.3 {angstrom} of each other and completely occlude access to the active site. These findings suggest that the zymogen form of thrombin possesses conformational plasticity comparable to that of the mature enzyme and have significant implications for the mechanism of prothrombin activation and the zymogen {yields} protease conversion in trypsin-like proteases.

  8. Growth of Ce-doped Ba3Gd(BO3)3 and Sr3Gd(BO3)3 single crystals by micro-pulling-down method and analysis of luminescence properties

    Science.gov (United States)

    Simura, Rayko; Yagi, Tatsushi; Sugiyama, Kazumasa; Yanagida, Takayuki; Yoshikawa, Akira

    2013-01-01

    Ce-doped double borates Ba3Gd(BO3)3 and Sr3Gd(BO3)3 (Ce:BGB and Ce:SGB, respectively) were grown by the micro-pulling-down method, and the luminescence properties of the crystals were investigated and compared with those of Ce-doped H-Ba3Y(BO3)3(Ce:H-BYB) crystals grown by the same method. Transmittance measurements showed the wavelength of absorption band was around 380 nm for all the samples. Emission bands corresponding to the 5d→4f transition of Ce3+ were observed at around 425 nm for Ce:BGB and Ce:SGB and at 435 nm for Ce:H-BYB. The photoluminescence decay times of Ce:BGB, Ce:SGB, and Ce:BYB were 29.5 ns, 35.2 ns, and 26.8 ns, respectively. The emission spectra obtained by excitation of 241Am (an α-emitter) revealed that the host luminescence was dominant (at around 315 nm) in BGB and SGB and that a very low-intensity Ce3+ 5d→4f luminescence peak appeared at around 430 nm. The relative light yield strength observed under 241Am excitation was corresponding to BGB and Ce:SGB, respectively, and these values were lower than that of Ce:H-BYB (˜400 photons/neutron).

  9. Crystal structure resolution by X-rays

    International Nuclear Information System (INIS)

    Jeannin, Y.

    1998-01-01

    This paper deals with the crystal structure analysis by X-rays. It details the different steps of the crystal structure resolution, the measured parameters and the possible errors with appropriate corrections. The presentation includes the x-rays intensity measurement, the structure factor calculus, the Patterson method, the direct methods, the structure analysis, the parameters refinement by least square fit, the temperature factors, disorder and twinning, the primary and secondary extinctions and a absolute configuration determination. (A.L.B.)

  10. Structural and topographical analysis of Nd:Gd{sub 2}O{sub 3} nanorods

    Energy Technology Data Exchange (ETDEWEB)

    Boopathi, G.; Mohan, R. [Department of Physics, Presidency College, Chennai 600 005 (India); Raj, S. Gokul [Department of Physics, Vel Tech, Dr. RR and Dr. SR Technical University, Avadi, Chennai 600 062 (India); Kumar, G. Ramesh [Department of Physics, University College of Engineering Arni, Anna University Chennai, Arni 632 317 (India)

    2013-06-03

    Nanocrystalline form of pure and Nd doped gadolinium hydroxide [Nd:Gd(OH({sub 3}] nanorods were successfully synthesized at 60 Degree-Sign C through simple co-precipitation method of Gd(NO{sub 3}){sub 3}.6H{sub 2}O and Nd(NO{sub 3}){sub 3}.6H{sub 2}O solutions with a specified pH, adjusted using NH{sub 3} as buffer solution. The dopant percentage was maintained at 5%. The as-synthesized Gd(OH){sub 3} and Nd:Gd(OH({sub 3} nanorods were annealed at 500 Degree-Sign C for 1 h to form the respective Gd{sub 2}O{sub 3} and Nd:Gd{sub 2}O{sub 3} nanorods. Powder X-ray diffraction (XRD) pattern, scanning electron microscopy with energy dispersive X-ray (SEM/EDX) and high-resolution transmission electron microscopy (HRTEM) analyses were used to characterize these as-synthesized [Gd(OH){sub 3} and Nd:Gd(OH({sub 3}] and annealed [Gd{sub 2}O{sub 3} and Nd:Gd{sub 2}O{sub 3}] nanorods.

  11. Method of fabricating patterned crystal structures

    KAUST Repository

    Yu, Liyang

    2016-12-15

    A method of manufacturing a patterned crystal structure for includes depositing an amorphous material. The amorphous material is modified such that a first portion of the amorphous thin-film layer has a first height/volume and a second portion of the amorphous thin-film layer has a second height/volume greater than the first portion. The amorphous material is annealed to induce crystallization, wherein crystallization is induced in the second portion first due to the greater height/volume of the second portion relative to the first portion to form patterned crystal structures.

  12. Crystal structure of benzimidazolium salicylate

    Directory of Open Access Journals (Sweden)

    M. Amudha

    2015-10-01

    Full Text Available In the anion of the title molecular salt, C7H7N2+·C7H5O3− (systematic name: 1H-benzimidazol-3-ium 2-hydroxybenzoate, there is an intramolecular O—H...O hydrogen bond that generates an S(6 ring motif. The CO2 group makes a dihedral angle of 5.33 (15° with its attached ring. In the crystal, the dihedral angle between the benzimidazolium ring and the anion benzene ring is 75.88 (5°. Two cations bridge two anions via two pairs of N—H...O hydrogen bonds, enclosing an R44(16 ring motif, forming a four-membered centrosymmetric arrangement. These units are linked via C—H...O hydrogen bonds, forming chains propagating along the b-axis direction. The chains are linked by C—H...π and π–π interactions [inter-centroid distances = 3.4156 (7 and 3.8196 (8 Å], forming a three-dimensional structure.

  13. Crystal structure of 2-pentyloxybenzamide

    Directory of Open Access Journals (Sweden)

    Bernhard Bugenhagen

    2014-10-01

    Full Text Available In the title molecule, C12H17NO2, the amide NH2 group is oriented toward the pentyloxy substituent and an intramolecular N—H...O hydrogen bond is formed with the pentyloxy O atom. The benzene ring forms dihedral angles of 2.93 (2 and 5.60 (2° with the amide group and the pentyloxy group mean planes, respectively. In the crystal, molecules are linked by pairs of N—H...O hydrogen bonds, forming inversion dimers with their molecular planes parallel, but at an offset of 0.45 (1 Å to each other. These dimers are ordered into two types of symmetry-related columns extended along the a axis, with the mean plane of one set of dimers in a column approximately parallel to (121 and the other in a column approximately parallel to (1-21. The two planes form a dihedral angle of 85.31 (2°, and are linked via C—H...O hydrogen bonds and C—H...π interactions, forming a three-dimensional framework structure.

  14. First principle calculations of structural, electronic and magnetic properties of cubic GdCrO3 Perovskite

    Science.gov (United States)

    Terkhi, Sabria; Bentata, Samir; Aziz, Zoubir; Lantri, Tayeb; Abbar, Boucif

    2018-02-01

    The structural, electronic and magnetic properties of the cubic GdCrO3 perovskite are investigated by mean the full-potential linearized augmented plane wave method based on the density functional theory. We have used three approximations: the generalized gradient (GGA), the GGA + U, where U is on-site Coulomb interaction correction, and the modified Becke-Johnson (mBJ-GGA). Calculated Lattice parameters are where found to be in a very good agreement with experimental measurements. Our results of spin-polarized band structure and density of states show a metallic character of GdCrO3 when using the GGA scheme, whereas a half-metallic ferromagnetic behavior is observed in both cases of GGA + U and mBJ-GGA approaches with an important total magnetic moment of 10.00 μB. The obtained results show that GdCrO3 is an excellent candidate to spintronic applications.

  15. The extended chain compounds Ln12(C 2) 3I 17 ( Ln=Pr, Nd, Gd, Dy): Synthesis, structure and physical properties

    Science.gov (United States)

    Ryazanov, Mikhail; Mattausch, Hansjürgen; Simon, Arndt

    2007-04-01

    The title compounds are obtained in high yield from stoichiometric mixtures of Ln, LnI 3 and graphite, heated at 900-950 °C in welded Ta containers. The crystal structures of new Pr and Nd phases determined by single-crystal X-ray diffraction are related to those of other Ln12(C 2) 3I 17-type compounds ( C 2/ c, a=19.610(1) and 19.574(4) Å, b=12.406(2) and 12.393(3) Å, c=19.062(5) and 19.003(5) Å, β=90.45(3)° and 90.41(3)°, for Pr 12(C 2) 3I 17 and Nd 12(C 2) 3I 17, respectively). All compounds contain infinite zigzag chains of C 2-centered metal atom octahedra condensed by edge-sharing into the [tcc] ∞ sequence (c= cis, t= trans) and surrounded by edge-bridging iodine atoms as well as by apical iodine atoms that bridge between chains. The polycrystalline Gd 12(C 2) 3I 17 sample exhibits semiconducting thermal behavior which is consistent with an ionic formulation ( Ln3+) 12(C 26-) 3(I -) 17(e -) under the assumption that one extra electron is localized in metal-metal bonding. The magnetization measurements on Nd 12(C 2) 3I 17, Gd 12(C 2) 3I 17 and Dy 12(C 2) 3I 17 indicate the coexistence of competing magnetic interactions leading to spin freezing at Tf=5 K for the Gd phase. The Nd and Dy compounds order antiferromagnetically at TN=25 and 29 K, respectively. For Dy 12(C 2) 3I 17, a metamagnetic transition is observed at a critical magnetic field H≈25 kOe.

  16. Exploration of R2XM2 (R=Sc, Y, Ti, Zr, Hf, rare earth; X=main group element; M=transition metal, Si, Ge): Structural Motifs, the novel Compound Gd2AlGe2 and Analysis of the U3Si2 and Zr3Al2 Structure Types

    Energy Technology Data Exchange (ETDEWEB)

    McWhorter, Sean William [Iowa State Univ., Ames, IA (United States)

    2006-01-01

    In the process of exploring and understanding the influence of crystal structure on the system of compounds with the composition Gd5(SixGe1-x)4 several new compounds were synthesized with different crystal structures, but similar structural features. In Gd5(SixGe1-x)4, the main feature of interest is the magnetocaloric effect (MCE), which allows the material to be useful in magnetic refrigeration applications. The MCE is based on the magnetic interactions of the Gd atoms in the crystal structure, which varies with x (the amount of Si in the compound). The crystal structure of Gd5(SixGe1-x)4 can be thought of as being formed from two 32434 nets of Gd atoms, with additional Gd atoms in the cubic voids and Si/Ge atoms in the trigonal prismatic voids. Attempts were made to substitute nonmagnetic atoms for magnetic Gd using In, Mg and Al. Gd2MgGe2 and Gd2InGe2 both possess the same 32434 nets of Gd atoms as Gd5(SixGe1-x)4, but these nets are connected differently, forming the Mo2FeB2 crystal structure. A search of the literature revealed that compounds with the composition R2XM2 (R=Sc, Y, Ti, Zr, Hf, rare earth; X=main group element; M=transition metal, Si, Ge) crystallize in one of four crystal structures: the Mo2FeB2, Zr3Al2, Mn2AlB2 and W2CoB2 crystal structures. These crystal structures are described, and the relationships between them are highlighted. Gd2AlGe2 forms an entirely new crystal structure, and the details of its synthesis and characterization are given. Electronic structure calculations are performed to understand the nature of bonding in this compound and how

  17. Effect of Mg$^{2+}$ ions co-doping on timing performance and radiation tolerance of Cerium doped Gd$_{3}$Al$_{2}$Ga$_{3}$O$_{12}$ crystals

    CERN Document Server

    Lucchini, M.T.; Bohacek, P.; Gundacker, S.; Kamada, K.; Nikl, M.; Petrosyan, A.; Yoshikawa, A.; Auffray, E.

    2016-01-01

    Inorganic scintillators with high density and high light yield are of major interest for applications in medical imaging and high energy physics detectors. In this work, the optical and scintillation properties of Mg co-doped Ce:Gd3Al2Ga3O12 crystals, grown using Czochralski technique, have been investigated and compared with Ce:Gd3Al2Ga3O12 ones prepared with identical technology. Improvements in the timing performance of the Mg co-doped samples with respect to Ce:Gd3Al2Ga3O12 ones have been measured, namely a substantial shortening of the rise time and scintillation decay components and lower afterglow were achieved. In particular, a significantly better coincidence time resolution of 233 ps FWHM, being a fundamental parameter for TOF-PET devices, has been observed in Mg co-doped crystals. The samples have also shown a good radiation tolerance under high doses of γ-rays, making them suitable candidates for applications in harsh radiation environments, such as detectors at future collider experiments.

  18. Thermal, Spectral and Laser Properties of Er3+:Yb3+:GdMgB₅O10: A New Crystal for 1.5 μm Lasers.

    Science.gov (United States)

    Huang, Yisheng; Yuan, Feifei; Sun, Shijia; Lin, Zhoubin; Zhang, Lizhen

    2017-12-25

    A novel laser crystal of Er 3+ :Yb 3+ :GdMgB₅O 10 with dimension of 26 × 16 × 12 mm³ was grown successfully from K₂Mo₃O 10 flux by the top seeded solution growth method. The thermal diffusivity and specific heat capacity were measured to calculate the thermal conductivity of the crystal. The absorption and fluorescence properties of the crystal at room temperature were investigated in detail. The Judd-Ofelt method was used to analyze the polarized absorption spectra. The emission cross-section of the ⁴I 13/2 →⁴I 15/2 transition was calculated by the Füchtbauer-Ladenburg formula and the relevant gain cross-sections were estimated. Continuous-wave laser output of 140 mW at 1569 nm with the slope efficiency of 17.8% was demonstrated in a plano-concave resonator. The results reveal that Er 3+ :Yb 3+ :GdMgB₅O 10 crystal is a promising material for 1.5 μm lasers.

  19. Thermal, Spectral and Laser Properties of Er3+:Yb3+:GdMgB5O10: A New Crystal for 1.5 μm Lasers

    Directory of Open Access Journals (Sweden)

    Yisheng Huang

    2017-12-01

    Full Text Available A novel laser crystal of Er3+:Yb3+:GdMgB5O10 with dimension of 26 × 16 × 12 mm3 was grown successfully from K2Mo3O10 flux by the top seeded solution growth method. The thermal diffusivity and specific heat capacity were measured to calculate the thermal conductivity of the crystal. The absorption and fluorescence properties of the crystal at room temperature were investigated in detail. The Judd-Ofelt method was used to analyze the polarized absorption spectra. The emission cross-section of the 4I13/2→4I15/2 transition was calculated by the Füchtbauer-Ladenburg formula and the relevant gain cross-sections were estimated. Continuous-wave laser output of 140 mW at 1569 nm with the slope efficiency of 17.8% was demonstrated in a plano-concave resonator. The results reveal that Er3+:Yb3+:GdMgB5O10 crystal is a promising material for 1.5 μm lasers.

  20. Effect of Gd doping on the structural, luminescence and magnetic properties of ZnS nanoparticles synthesized by the hydrothermal method

    Science.gov (United States)

    Poornaprakash, B.; Chalapathi, U.; Reddeppa, Maddaka; Park, Si-Hyun

    2016-09-01

    This paper reports the synthesis and characterization of ZnS:Gd nanoparticles prepared by a hydrothermal process using different doping concentrations. The chemical, structural, luminescence and magnetic properties of these nanoparticles were investigated by X-ray diffraction (XRD), high resolution transmission electron microscopy (HRTEM), X-ray photoelectron spectroscopy (XPS), photoluminescence (PL) spectroscopy, and vibrating sample magnetometer (VSM) measurements. XRD confirmed that all the samples had a cubic structure with good crystallinity. HRTEM showed that the particles were polycrystalline with a mean size of 4-6 nm. XPS revealed the oxidation state of Gd in the ZnS lattice to be +3. The PL spectra of all the nanoparticles exhibited broad emission peaks in the visible region. All the Gd doped nanoparticles exhibited well-defined ferromagnetic behavior at room temperature. The saturation magnetization increased significantly with increasing Gd concentration, reaching a maximum for 3 at.% Gd and decreasing for the 5 at.% Gd doped ZnS nanoparticles.

  1. Crystal structures, phase relationships, and magnetic phase transitions of R5M4 compounds (R = rare earths, M = Si, Ge)

    Science.gov (United States)

    Ouyang, Zhong-Wen; Rao, Guang-Hui

    2013-09-01

    Our recent studies of the crystal structures, phase transitions, and magnetic properties of intermetallic compounds R5M4 (R = rare earths; M = Si, Ge) are reviewed briefly. First, crystal structures, phase relationships, and magnetic properties of several 5:4 compounds, including Nd5Si4-xGex, Pr5Si4-xGex, Gd5-xLaxGe4, La5Si4, and Gd5Sn4, are presented. In particular, the canted spin structures as well as the magnetic phase transitions in Pr5Si2Ge2 and Pr5Ge4 investigated by neutron powder diffractions and small-angle neutron scattering are reviewed. Second, the crystal structures and magnetic properties of the most studied compounds Gd5(Si,Ge)4 are summarized. The focus is on the parent compound Gd5Ge4, which is an amazing material exhibiting magnetic anisotropy, angular dependent spin-flop transition, metastable magnetic response, Griffiths-like phase, thermal effect under pulsed fields, antiferromagnetic and ferromagnetic resonances, pronounced effects of impurities, and high-field induced magnetic transitions.

  2. imide, crystal structure, thermal and dielectric studies

    Indian Academy of Sciences (India)

    Abstract. A new geminal di-cationic ionic liquid (IL) containing a central cationic unit methylidene capped by a basic functionality (imidazole) is synthesized. The compound was characterized by means of 1H, 13C, 19F NMR,. IR and Raman spectroscopies and its crystal structure is confirmed by single crystal X-ray diffraction ...

  3. Crystal structures of MBP fusion proteins.

    Science.gov (United States)

    Waugh, David S

    2016-03-01

    Although chaperone-assisted protein crystallization remains a comparatively rare undertaking, the number of crystal structures of polypeptides fused to maltose-binding protein (MBP) that have been deposited in the Protein Data Bank (PDB) has grown dramatically during the past decade. Altogether, 102 fusion protein structures were detected by Basic Local Alignment Search Tool (BLAST) analysis. Collectively, these structures comprise a range of sizes, space groups, and resolutions that are typical of the PDB as a whole. While most of these MBP fusion proteins were equipped with short inter-domain linkers to increase their rigidity, fusion proteins with long linkers have also been crystallized. In some cases, surface entropy reduction mutations in MBP appear to have facilitated the formation of crystals. A comparison of the structures of fused and unfused proteins, where both are available, reveals that MBP-mediated structural distortions are very rare. © 2016 The Protein Society.

  4. Structural, magnetic, and dielectric studies on Gd0.7Y0.3MnO3.

    Science.gov (United States)

    Sarguna, R M; Sridharan, V; Shanmukharao Samatham, S; Ganesan, V; Bhardwaj, S; Awasthi, A M; Mukadam, M D; Yusuf, S M; Sinha, A K; Subramanian, N

    2014-08-27

    Structural, magnetic, specific heat, and dielectric studies were carried out on Y substituted (30 at. %) GdMnO(3) compound as a function of temperature. Anomalies occur at ~41 and 18 K, in the specific heat measurements and are ascribed to paramagnetic, to sinusoidal incommensurate antiferromagnetic transition (ICAFM) and ICAFM to commensurate antiferromagnetic transitions, respectively. Changes in the lattice parameters across these temperatures indicate magneto-elastic coupling present in the compound. However, in the dielectric measurements, an anomaly at 18 K alone is observed and is ascribed to a ferroelectric transition, giving rise to spontaneous ferroelectric ordering at low temperatures. This observation is supported by an anomaly in lattice parameters, across the transition temperature. From the frequency dependent dielectric studies, a strong coupling between Gd(3+) and Mn(3+) magnetic sublattices is inferred and Y substitution results in substantial changes in the relaxation process compared to that of GdMnO(3).

  5. Multiple crossovers between positive and negative magnetoresistance versus field due to fragile spin structure in metallic GdPd3

    Science.gov (United States)

    Pandey, Abhishek; Mazumdar, Chandan; Ranganathan, R.; Johnston, D. C.

    2017-01-01

    Studies on the phenomenon of magnetoresistance (MR) have produced intriguing and application-oriented outcomes for decades–colossal MR, giant MR and recently discovered extremely large MR of millions of percents in semimetals can be taken as examples. We report here the discovery of novel multiple sign changes versus applied magnetic field of the MR in the cubic intermetallic compound GdPd3. Our study shows that a very strong correlation between magnetic, electrical and magnetotransport properties is present in this compound. The magnetic structure in GdPd3 is highly fragile since applied magnetic fields of moderate strength significantly alter the spin arrangement within the system–a behavior that manifests itself in the oscillating MR. Intriguing magnetotransport characteristics of GdPd3 are appealing for field-sensitive device applications, especially if the MR oscillation could materialize at higher temperature by manipulating the magnetic interaction through perturbations caused by chemical substitutions. PMID:28211520

  6. Role of anion doping on electronic structure and magnetism of GdN by first principles calculations

    KAUST Repository

    Zhang, Xuejing

    2014-01-01

    We have investigated the electronic structure and magnetism of anion doped GdN1-yXy (X = B, C, O, F, P, S and As) systems by first-principles calculations based on density functional theory. GdN 1-yXy systems doped by O, C, F, P, and S atoms are more stable than those doped by B and As atoms because of relatively high binding energies. The anion doping and the N defect states modify the density of states at the Fermi level, resulting in a decrease in spin polarization and a slight increase in the magnetic moment at the Gd and N sites. © 2014 The Royal Society of Chemistry.

  7. Holmium polysulfide crystals: Structure, shape and composition

    International Nuclear Information System (INIS)

    Belaya, S.V.; Vasilyeva, I.G.; Naumov, D.Yu.; Podberezskaya, N.V.

    2006-01-01

    The variety of morphology, chemical composition and density of holmium polysulfide crystals grown from the flux in different as well as in the same experiments is observed. It was found that the crystals of different habits have the monoclinic structure, P2 1 /m, a=10.95, b=11.45, c=10.97A, β=91.3 o , as already known, and identical composition HoS 1.837 . All the crystals are twinned by the plane (101-bar ). It is shown that the diversity of crystal compositions and density values are due to the constitution of the flux in a crystal and displacement of a crystal in the growth zone. The formation of non-equilibrium growth forms is discussed

  8. Spherical and rod-like Gd2O3:Eu nanophosphors—Structural and ...

    Indian Academy of Sciences (India)

    6Glass Technology Lab, Central Glass and Ceramic Research Institute (CSIR), Kolkata 700 032, India. MS received 8 ... hydrothermal product shows hexagonal Gd(OH)3:Eu3+ phase and it converts to pure cubic phase of Gd2O3:Eu3+ on calcination ... An improved performance of displays and lamps requires high quality of ...

  9. Synthesis and photoluminescence properties of Eu3+-doped silica@coordination polymer core-shell structures and their calcinated silica@Gd2O3:Eu and hollow Gd2O3:Eu microsphere products.

    Science.gov (United States)

    Lee, Hee Jung; Park, Ju-Un; Choi, Sora; Son, Juhee; Oh, Moonhyun

    2013-02-25

    The conjugation of Eu(3+)-doped coordination polymers constructed from Gd(3+) and isophthalic acid (H(2)IPA) with silica particles is investigated for the production of luminescent microspheres. A series of doping ratio-controlled silica@coordination polymer core-shell spheres is easily synthesized by altering the amounts of metal nodes used in the reactions, where the ratios of Gd(3+) and Eu(3+) are 10:0 (1a), 9:1 (1b), 8:2 (1c), 7:3 (1d), 5:5 (1e), and 0:10 (1f). The formation of monodisperse uniform core-shell structures is achieved throughout the entirety of a series. Investigations of the photoluminescence property of the resulting series of silica@coordination polymer core-shell spheres reveal that 20% Eu(3+)-doped product (1c) has the strongest emission intensity. The subsequent calcination process on the silica@coordination polymer core-shell structures (1a-f) results in the formation of a series of doping ratio-controlled silica@Gd(2)O(3):Eu core-shell microspheres (2a-f) with uniform shell thickness. During the calcination step, the coordination polymers within silica@coordination polymer core-shells are transformed into metal oxides, resulting in silica@Gd(2)O(3):Eu core-shell structures. The final etching process on the silica@Gd(2)O(3):Eu core-shell microspheres (2a-f) produces a series of hollow Gd(2)O(3):Eu microspheres (3a-f) as a result of the elimination of silica cores. The luminescence intensities of silica@Gd(2)O(3):Eu core-shell (2a-f) and hollow Gd(2) O(3):Eu microspheres (3a-f) also vary depending upon the doping ratio of Eu(3+) ions. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Magnetic properties of the filled skutterudite-type structure compounds GdRu4P12 and TbRu4P12 synthesized under high pressure

    OpenAIRE

    Sekine, C; Uchiumi, T; Shirotani, I; Matsuhira, kazuyuki; Sakakibara, T; Goto, T; Yagi, T

    2000-01-01

    We have succeeded in synthesizing filled skutterudite-type structure compounds GdRu4P12 and TbRu4P12 under high pressure. The magnetic properties of GdRu4P12 and TbRu4P12 have been studied by means of electrical resistivity, magnetic susceptibility, and magnetization measurements. Magnetic experiments suggest that the Gd and Tb ions in the compounds have trivalent state. The compound GdRu4P12 displays features that suggest the occurrence of antiferromagnetic ordering below TN=22 K. In TbRu4P1...

  11. Development and measurement of luminescence properties of Ce-doped Cs2LiGdBr6 crystals irradiated with X-ray, γ-ray and proton beam

    Science.gov (United States)

    Jang, Jonghun; Kim, H. J.; Rooh, Gul; Kim, Sunghwan

    2017-12-01

    The effect of higher Ce-concentration on the luminescence and scintillation properties of Cs2LiGdBr6 single crystals are studied. We used the Bridgman method for the growth of Ce-doped Cs2LiGdBr6 single crystals. Luminescence properties of the grown crystals are measured by X-ray and proton excitations. We measured the pulse height and fluorescence decay time spectra of Cs2LiGdBr6:Ce3+ with a bi-alkali photo multiplier tube (PMT) under γ-ray excitation from 137Cs source. Improvements in the scintillation properties are observed with the increase of Ce-concentration in the lattice. Detailed procedure of the crystal growth is also discussed.

  12. Crystal structure prediction accelerated by Bayesian optimization

    Science.gov (United States)

    Yamashita, Tomoki; Sato, Nobuya; Kino, Hiori; Miyake, Takashi; Tsuda, Koji; Oguchi, Tamio

    2018-01-01

    We propose a crystal structure prediction method based on Bayesian optimization. Our method is classified as a selection-type algorithm which is different from evolution-type algorithms such as an evolutionary algorithm and particle swarm optimization. Crystal structure prediction with Bayesian optimization can efficiently select the most stable structure from a large number of candidate structures with a lower number of searching trials using a machine learning technique. Crystal structure prediction using Bayesian optimization combined with random search is applied to known systems such as NaCl and Y2Co17 to discuss the efficiency of Bayesian optimization. These results demonstrate that Bayesian optimization can significantly reduce the number of searching trials required to find the global minimum structure by 30-40% in comparison with pure random search, which leads to much less computational cost.

  13. Nd3(SeO3)4OH: the first rare earth hydroxide selenite with the Gd3(SeO3)4F-type structure

    International Nuclear Information System (INIS)

    Dityat'ev, O. A.; Berdonosov, P. S.; Olenev, A. V.; Dolgikh, V. A.

    2005-01-01

    Monocrystals of a new neodymium hydroxide selenite Nd 3 (SeO 3 ) 4 OH are prepared by hydrothermal synthesis and studied by X-ray diffraction. The compound is found to crystallize in space group P6 3 mc with the unit cell parameters: a = 10.547(1) A, c = 7.134(1) A, Z = 2. The Nd 3 (SeO 3 ) 4 OH structure contains a three-dimensional framework of chains consisting of NdO 9 polyhedra. Selenium(IV) atoms, whose environment includes three oxygen atoms each, are arranged along voids of the framework. The Nd 3 (SeO 3 ) 4 OH structure is isotypical to Gd 3 (SeO 3 ) 4 F. The hydroxide oxygen atom in the new structure plays the role of the F atom in Gd 3 (SeO 3 ) 4 F [ru

  14. Study of the Polarization Behavior of Ce0.9Gd0.1O2-δ Single Crystals below 350°C to Room Temperature

    DEFF Research Database (Denmark)

    Neuhaus, K.; Bernemann, M.; Hansen, Karin Vels

    2016-01-01

    was investigated by mapping the introduced defect gradient and its decay with time using Kelvin probe force microscopy. The generated surface potential gradients were found to have a diameter of up to 1 μm, which is explained by the local ionization of defect associates by the applied high electric field....... Measurements were performed at room temperature and 50°C. The polarization behavior of the Ce0.9Gd0.1O2-δ single crystals was compared to cyclovoltammetry and polarization-relaxation experiments at T ≤ 350°C and in dry air or nitrogen which were performed using a specially suited AFM (Controlled Atmosphere...

  15. Liquid crystal light valve structures

    Science.gov (United States)

    Koda, N. J. (Inventor)

    1985-01-01

    An improved photosensor film and liquid crystal light valves embodying said film is provided. The photosensor film and liquid crystal light valve is characterized by a significant lower image retention time while maintaining acceptable photosensitivity. The photosensor film is produced by sputter depositing CdS onto an ITO substrate in an atmosphere of argon/H2S gas while maintaining the substrate at a temperature in the range of about 130 C to about 200 C and while introducing nitrogen gas into the system to the extent of not more than about 1% of plasma mixture. Following sputter deposition of the CdS, the film is annealed in an inert gas at temperatures ranging from about 300 C to about 425 C.

  16. Structural and dielectric behavior of Cr{sup 3+} and Gd{sup 3+} substituted Ni-Zn nano ferrites

    Energy Technology Data Exchange (ETDEWEB)

    Anupama, M. K.; Angadi, Jagadeesha V.; Matteppanavar, Shidaling; Pattar, Vinayak; Rudraswamy, B., E-mail: brudraswamy@gmail.com [Department of Physics, JB Campus, Bangalore University, Bangalore–560056 (India)

    2016-05-06

    A series of Gd{sup 3+} doped nano crystalline Ni{sub 0.6}Zn{sub 0.4}Cr{sub 0.5}Gd{sub x}Fe{sub 1.5-x}O{sub 4} (where x=0. 00, 0.02, 0.04, 0.06) were prepared by solution combustion method using oxalyl dehydrazide (ODH) as a fuel. The Structural and dielectric behavior of as synthesized material was characterized through X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR). XRD pattern reveals that the formation of single phase with cubic spinel structure. The average crystallite size and lattice parameter were found to increase with increasing Gd{sup 3+} concentration. The FTIR spectra shows two strong absorption bands at 387 cm{sup −1} and 564 cm{sup −1} both represents tetrahedral and octahedral stretching bonds respectively. The dielectric properties were carried out as a function of frequency and composition with the frequency range 40Hz to 10MHz. All the samples show the collective contribution of n-type and p-type carriers. The permittivity were found to decrease with increasing of Gd{sup 3+} concentration this is due to hopping off electrons and charge transport which is typical characteristic of polar dielectrics. Complex impedance was studied to know the contribution of grains and grain boundary resistance has explained according to the Maxwell Wagener type two layer model.

  17. Synthesis, structure and spectroscopic properties of luminescent GdVO4:Dy3+ and DyVO4 particles

    Science.gov (United States)

    Jovanović, Dragana J.; Chiappini, Andrea; Zur, Lidia; Gavrilović, Tamara V.; Lam Tran, Thi Ngoc; Chiasera, Alessandro; Lukowiak, Anna; Smits, Krisjanis; Dramićanin, Miroslav D.; Ferrari, Maurizio

    2018-02-01

    In this work, we focused on the syntheses, structure and spectroscopic properties of GdVO4:Dy3+ and DyVO4 (nano)particles of different sizes and shapes (spherical nanoparticles of 2 nm, 4 nm, and 20 nm in size, nanorods with a few nanometers in diameter and up to 10-20 nm in length and microparticles of 1-8 μm) obtained by four synthetic methods. The size effect on the structure, Raman active modes, and photoluminescence emission intensities was analyzed by X-ray diffraction, Raman and photoluminescence spectroscopy, scanning and transmission electron microscopy, and diffuse reflection spectroscopy. All X-ray diffraction patterns clearly indicated presence of a single tetragonal zircon-type phase; absence of impurity phases indicate that the dopant Dy3+ ions were successfully and uniformly incorporated into the GdVO4 host lattice due to the equal valence and similar ionic radii. Micro-Raman measurements support the XRD measurements and showed Raman-active modes of the REVO4 systems (RE = Gd, Dy). The difference between the two hosts in the diffuse reflectance spectra was observed and it could be attributed to more effective Gd3+ ions on the charge transfer bands and different polarization (compared to bulk material) in smaller nanoparticles. Photoluminescence spectroscopy showed several bands in the visible and near-infrared regions which can be exclusively attributed to the f-f transitions of Dy3+ ions.

  18. Structures of cyano-biphenyl liquid crystals

    Science.gov (United States)

    Chu, Yuan-Chao; Tsang, Tung; Rahimzadeh, E.; Yin, L.

    1989-01-01

    The structures of p-alkyl- p'-cyano- bicyclohexanes, C(n)H(2n+1) (C6H10)(C6H10) CN (n-CCH), and p-alkyl- p'-cyano- biphenyls, C(n)H(2n+1) (C6H4)(C6H4) CN (n-CBP), were studied. It is convenient to use an x ray image intensification device to search for symmetric x ray diffraction patterns. Despite the similarities in molecular structures of these compounds, very different crystal structures were found. For the smectic phase of 2CCH, the structure is close to rhombohedral with threefold symmetry. In contrast, the structure is close to hexagonal close-packed with two molecules per unit cell for 4CCH. Since intermolecular forces may be quite weak for these liquid crystals systems, it appears that crystal structures change considerably when the alkyl chain length is slightly altered. Different structures were also found in the crystalline phase of n-CBP for n = 6 to 9. For n = 7 to 9, the structures are close to monclinic. The structures are reminiscent of the smectic-A liquid crystal structures with the linear molecules slightly tilted away from the c-axis. In contrast, the structure is quite different for n = 6 with the molecules nearly perpendicular to the c-axis.

  19. Ba and Gd doping effect in (Ba{sub x}Sr{sub 1-x}){sub 0.95}Gd{sub 0.05}Co{sub 0.8}Fe{sub 0.2}O{sub 3-{delta}} (x = 0.1-0.9) cathode on the phase structure and electrochemical performance

    Energy Technology Data Exchange (ETDEWEB)

    Li, Z. [Department of Physics, Center for the Condensed-Matter Science and Technology, Harbin Institute of Technology, Harbin (China); Key Laboratory for Photonic and Electric Bandgap Materials, Ministry of Education, School of Physics and Electronic Engineering, Harbin Normal University, Harbin (China); Wei, B.; Lue, Z.; Zhu, X.; Huang, X.; Zhang, Y.; Guo, Z. [Department of Physics, Center for the Condensed-Matter Science and Technology, Harbin Institute of Technology, Harbin (China); Su, W. [Department of Physics, Center for the Condensed-Matter Science and Technology, Harbin Institute of Technology, Harbin (China); International Center for Material Physics, Chinese Academy of Sciences, Shenyang (China)

    2012-08-15

    In this study, Ba{sub x}Sr{sub 1-x}Co{sub 0.8}Fe{sub 0.2}O{sub 3-{delta}} (BSCF) doped with trace of Gd were studied for phase structures and properties about thermal expansion, electrical conductivity, and electrocatalytic activity. The solution range of barium in Ba{sub x}Sr{sub 1-x}Co{sub 0.8}Fe{sub 0.2}O{sub 3-{delta}} can be extended to 0.1 {<=} x {<=} 0.7 after the introduction of small amount of Gd{sup 3+} ions (only for 5%) into the Ba/Sr-site. The calculation results of the crystal structure and the crystal lattice energy show that the ratio of Ba/Sr and doping of Gd{sup 3+} lead to increase the lattice parameter and the Co/Fe ionic average valence state in B-site. Moreover, the ratio of Ba/Sr and doping of Gd{sup 3+} were found to have significant impacts on the high-temperature physical properties and electrochemical characteristics. All oxides exhibited decreases in the thermal expansion coefficient (TEC) and electrical conductivity with increasing Ba/Sr ratio. Barium insertion was found to change the area-specific resistance (ASR) of porous (not dense) cathodes. An ASR values of 0.048, 0.072, 0.064, 0.121, and 0.059 {omega} cm{sup 2} under air condition were observed at 650 C for BSGCF with x = 0.1, 0.2, 0.3, 0.5, and 0.7, respectively. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  20. Magnetic ordering of GdMn2

    International Nuclear Information System (INIS)

    Ouladdiaf, B.; Ritter, C.; Ballou, R.; Deportes, J.

    1999-01-01

    Complete text of publication follows. GdMn 2 crystallizes in the C15 cubic Laves phase structure. Within this structure Mn atoms lie at the vertices of regular tetrahedra stacked in the diamond arrangement connected by sharing vertices, leading to a strong geometric frustration. An antiferromagnetic magnetic order sets in below T N ∼ 105 K. It gives rise to a large magnetovolume effect (ΔV/V ∼ 1%). Thermal expansion data show two anomalies at 105 K and 35 K. The second anomaly was often interpreted as the ferromagnetic ordering of Gd sublattice. Moessbauer data indicate however, that Gd sublattice orders at T N ∼ 105 K as the Mn moments. Elastic neutron scattering measurements were performed using short wavelength neutron beam (λ = 0.5 A) on D9 at ILL. No magnetic contribution to the nuclear peaks was found excluding thereby any K = [0 0 0] component. However antiferromagnetic peaks indexed by a propagation vector [2/3 2/3 0] were observed leading to a non collinear magnetic arrangement of both Mn and Gd sublattices. The results are discussed by invoking the geometric frustration associated with the Mn atomic packing and the singlet state of the Gd ions. (author)

  1. Flux Crystal Growth of the RE2Ru3Ge5 (RE = La, Ce, Nd, Gd, Tb) Series and Their Magnetic and Metamagnetic Transitions

    Energy Technology Data Exchange (ETDEWEB)

    Bugaris, Daniel E. [Materials Science; Malliakas, Christos D. [Materials Science; Department of Chemistry, Northwestern University, Evanston, Illinois 60208, United States; Bud’ko, Sergey L. [Department of Physics and Astronomy, Iowa State University, Ames, Iowa 50011, United States; Division of Materials Science & amp, Engineering, Ames Laboratory, Ames, Iowa 50011, United States; Calta, Nicholas P. [Department of Chemistry, Northwestern University, Evanston, Illinois 60208, United States; Chung, Duck Young [Materials Science; Kanatzidis, Mercouri G. [Materials Science; Department of Chemistry, Northwestern University, Evanston, Illinois 60208, United States

    2017-11-16

    Previously synthesized only as powders, single crystals of the RE2Ru3Ge5 (RE = La, Ce, Nd, Gd, Tb) series of compounds have been now been obtained from molten In. These materials crystallize with the U2Co3Si5-type structure in orthorhombic space group Ibam with lattice parameters a ~ 10.00-9.77 Å (La-Tb), b ~ 12.51-12.35 Å, and c ~ 5.92-5.72 Å. The structure is a three-dimensional framework consisting of RuGe5 and RuGe6 units, as well as Ge-Ge zigzag chains. This structure type, along with the other five (Sc2Fe3Si5, Lu2Co3Si5, Y2Rh3Sn5, Yb2Ir3Ge5, and Yb2Pt3Sn5) to compose the RE2T3X5 phase space, are discussed in depth. For the three compounds with RE = Nd, Gd, and Tb, multiple magnetic transitions and metamagnetic behavior are observed. Electronic band structure calculations performed on La2Ru3Ge5 indicate that these materials have a negative band gap and are semimetallic in nature.

  2. Tailoring quantum structures for active photonic crystals

    DEFF Research Database (Denmark)

    Kuznetsova, Nadezda

    This work is dedicated to the tailoring of quantum structures, with particular attention to the integration of selective area grown (SAG) active material into photonic crystal (PhC) slabs. The platform based on active PhC is vital to the realization of highly efficient elements with low energy......; in particular, the emission control of SAG QW matched the operating wavelength of photonic crystals. A strong photoluminescence signal in the slow light regime with the group index of 18 was demonstrated....

  3. Synthesis, crystal structure, thermal analysis and dielectric ...

    Indian Academy of Sciences (India)

    2.2 X-ray structure determination. Two transparent parallelepipedic crystals with dimensions,. 0.20 × 0.12 × 0.04 and 0.26 × 0.14 × 0.12, were chosen from the preparation. The intensity data were collected on. An APEX II diffractometer with graphite–crystal monochro- mated MoKα radiation (0.71073 Å). Lorentz and polariz-.

  4. Effect of Gd3+- Cr3+ ion substitution on the structural, electrical and magnetic properties of Ni - Zn ferrite nanoparticles

    Science.gov (United States)

    Anupama, M. K.; Rudraswamy, B.

    2016-09-01

    Gd3+ doped nickel zinc nanoceramics with general formula Ni0.4Zn0.6Cr0.5GdxFe1.5 - xO4 (where x=0.00, 0.02, 0.04, 0.06) were synthesized by solution combustion method using oxylyldehydrazine as a fuel. The obtained powder was sintered at 1000°C for 2h. The detailed structural, electrical and magnetic studies were carried out through X-ray diffractometer (XRD), Fourier transform infrared spectroscopy (FTIR), impedance spectroscopy and vibrating sample magnetometer (VSM). The XRD pattern of as prepared sample confirms the formation of single phase with cubic spinel structure. The average crystallite size was found to be 34 to 19 nm and decreases with increasing Gd3+ ion concentration. The IR spectra exhibited two expected absorption bands between 600 to 300 cm-1 corresponding to the stretching vibrations of tetrahedral (A) and octahedral (B) metal oxygen vibrations. The variation of room temperature real (ε') and imaginary (ε") part of dielectric permittivity as a function of frequency and composition have been studied in the frequency range from 40Hz to 10MHz. The real and imaginary dielectric permittivity decreases with increase in frequency as well as Gd3+ concentration, which is normal behaviour of ferrite material and results have been explained on the basis of Maxwell - Wagner's two layer model. The VSM results showed that the Gd3+ concentration had significant impact on the saturation magnetization and coercivity, x = 0.02 shows the highest value of dielectric constant and saturation magnetization, thus the material is becoming low loss dielectric and highly resistive and soft magnetic material due to Gd-Cr doping.

  5. Absorption enhancement in graphene photonic crystal structures.

    Science.gov (United States)

    Khaleque, Abdul; Hattori, Haroldo T

    2016-04-10

    Graphene, a single layer of carbon atoms arranged in a honeycomb lattice, is attracting significant interest because of its potential applications in electronic and optoelectronic devices. Although graphene exhibits almost uniform absorption within a large wavelength range, its interaction with light is weak. In this paper, the enhancement of the optical absorption in graphene photonic crystal structures is studied: the structure is modified by introducing scatterers and mirrors. It is shown that the absorption of the graphene photonic crystal structure can be enhanced about four times (nearly 40%) with respect to initial reference absorption of 9.8%. The study can be a useful tool for investigating graphene physics in different optical settings.

  6. Two-dimensional photonic crystal accelerator structures

    Directory of Open Access Journals (Sweden)

    Benjamin M. Cowan

    2003-10-01

    Full Text Available Photonic crystals provide a method of confining a synchronous speed-of-light mode in an all-dielectric structure, likely a necessary feature in any optical accelerator. We explore computationally a class of photonic crystal structures with translational symmetry in a direction transverse to the electron beam. We demonstrate synchronous waveguide modes and discuss relevant parameters of such modes. We then explore how accelerator parameters vary as the geometry of the structure is changed and consider trade-offs inherent in the design of an accelerator of this type.

  7. Crystal structure of enolase from Drosophila melanogaster.

    Science.gov (United States)

    Sun, Congcong; Xu, Baokui; Liu, Xueyan; Zhang, Zhen; Su, Zhongliang

    2017-04-01

    Enolase is an important enzyme in glycolysis and various biological processes. Its dysfunction is closely associated with diseases. Here, the enolase from Drosophila melanogaster (DmENO) was purified and crystallized. A crystal of DmENO diffracted to 2.0 Å resolution and belonged to space group R32. The structure was solved by molecular replacement. Like most enolases, DmENO forms a homodimer with conserved residues in the dimer interface. DmENO possesses an open conformation in this structure and contains conserved elements for catalytic activity. This work provides a structural basis for further functional and evolutionary studies of enolase.

  8. Correlation between structural, electrical and magnetic properties of GdMnO3 bulk ceramics

    International Nuclear Information System (INIS)

    Samantaray, S.; Mishra, D.K.; Pradhan, S.K.; Mishra, P.; Sekhar, B.R.; Behera, Debdhyan; Rout, P.P.; Das, S.K.; Sahu, D.R.; Roul, B.K.

    2013-01-01

    This paper reports the effect of sintering temperature on ferroelectric properties of GdMnO 3 (GMO) bulk ceramics at room temperature prepared by the conventional solid state reaction route following slow step sintering schedule. Ferroelectric hysteresis loop as well as sharp dielectric anomaly in pure (99.999%) GMO sintered ceramics has been clearly observed. Samples sintered at 1350 °C become orthorhombic with Pbnm space group and showed frequency independent sharp dielectric anomalies at 373 K and a square type of novel ferroelectric hysteresis loop was observed at room temperature. Interestingly, dielectric anomalies and ferroelectric behavior were observed to be dependent upon sintering temperature of GdMnO 3 . Room temperature dielectric constant (ε r ) value at different frequencies is observed to be abnormally high. The magnetic field and temperature dependent magnetization show antiferromagnetic behavior at 40 K for both 1350 °C and 1700 °C sintered GMO. Present findings showed the possibility of application of GdMnO 3 at room temperature as multifunctional materials. - Highlights: • Preparation of single-phasic polycrystalline GdMnO 3 sample by the solid state sintering route. • Observation of square type P–E hysteresis loop with higher saturation and remnant polarization. • Observation of antiferromagnetic behavior at 40 K in polycrystalline GdMnO 3 . • Possibility of room temperature application of GdMnO 3 as multifunctional material

  9. Correlation between structural, electrical and magnetic properties of GdMnO{sub 3} bulk ceramics

    Energy Technology Data Exchange (ETDEWEB)

    Samantaray, S. [Institute of Materials Science, Planetarium Building, Bhubaneswar 751013, Odisha (India); Mishra, D.K. [Department of Physics, Institute of Technical Education and Research, S ‘O’ A University, Bhubaneswar 751030, Odisha (India); Pradhan, S.K. [Institute of Materials Science, Planetarium Building, Bhubaneswar 751013, Odisha (India); Mishra, P.; Sekhar, B.R. [Institue of Physics, Sachivalaya Marg, Bhubaneswar, Odisha (India); Behera, Debdhyan [Advanced Materials Technology Department, CSIR-Institute of Minerals and Materials Technology, Bhubaneswar 751013, Odisha (India); Rout, P.P.; Das, S.K. [Institute of Materials Science, Planetarium Building, Bhubaneswar 751013, Odisha (India); Sahu, D.R. [School of Physics, University of the Witwatersrand, Johannesburg (South Africa); Roul, B.K., E-mail: ims@iopb.res.in [Institute of Materials Science, Planetarium Building, Bhubaneswar 751013, Odisha (India)

    2013-08-15

    This paper reports the effect of sintering temperature on ferroelectric properties of GdMnO{sub 3} (GMO) bulk ceramics at room temperature prepared by the conventional solid state reaction route following slow step sintering schedule. Ferroelectric hysteresis loop as well as sharp dielectric anomaly in pure (99.999%) GMO sintered ceramics has been clearly observed. Samples sintered at 1350 °C become orthorhombic with Pbnm space group and showed frequency independent sharp dielectric anomalies at 373 K and a square type of novel ferroelectric hysteresis loop was observed at room temperature. Interestingly, dielectric anomalies and ferroelectric behavior were observed to be dependent upon sintering temperature of GdMnO{sub 3}. Room temperature dielectric constant (ε{sub r}) value at different frequencies is observed to be abnormally high. The magnetic field and temperature dependent magnetization show antiferromagnetic behavior at 40 K for both 1350 °C and 1700 °C sintered GMO. Present findings showed the possibility of application of GdMnO{sub 3} at room temperature as multifunctional materials. - Highlights: • Preparation of single-phasic polycrystalline GdMnO{sub 3} sample by the solid state sintering route. • Observation of square type P–E hysteresis loop with higher saturation and remnant polarization. • Observation of antiferromagnetic behavior at 40 K in polycrystalline GdMnO{sub 3}. • Possibility of room temperature application of GdMnO{sub 3} as multifunctional material.

  10. Growth, spectral properties, and laser demonstration of Nd:(Lu0.5Gd0.5)2SiO5 crystal

    International Nuclear Information System (INIS)

    Li, D Z; Xu, X D; Wu, F; Xia, C T; Zhang, J; Ma, J; Cong, Z H; Tang, D Y; Zhu, H M; Chen, X Y; Xu, J

    2011-01-01

    A Nd:(Lu 0.5 Gd 0.5 ) 2 SiO 5 (Nd:LGSO) crystal has been grown by the Czochralski method. The cell parameters were analyzed with X-ray diffraction (XRD). The Judd-Ofelt intensity parameters Ω 2,4,6 were obtained to be 5.37, 1.63, and 5.57×10 -20 cm 2 , respectively. The absorption and emission cross sections and branching ratios were calculated. The Nd:LGSO crystal reveals a broadband emission feature (FWHM = 9.8 nm), which shows potential as gain medium for ultrashort pulse lasers. The radiative and fluorescence lifetimes are 299 and 230 μs, respectively, resulting in a quantum efficiency of 77%. Pumped by a laser diode, the maximum continuous wave (CW) output power of 444 mW and a slope efficiency of 17.7% have been obtained

  11. Growth, spectral properties, and laser demonstration of Nd:(Lu0.5Gd0.5)2SiO5 crystal

    Science.gov (United States)

    Li, D. Z.; Xu, X. D.; Zhang, J.; Cong, Z. H.; Tang, D. Y.; Ma, J.; Zhu, H. M.; Chen, X. Y.; Wu, F.; Xia, C. T.; Xu, J.

    2011-09-01

    A Nd:(Lu0.5Gd0.5)2SiO5 (Nd:LGSO) crystal has been grown by the Czochralski method. The cell parameters were analyzed with X-ray diffraction (XRD). The Judd-Ofelt intensity parameters Ω2,4,6 were obtained to be 5.37, 1.63, and 5.57×10-20 cm2, respectively. The absorption and emission cross sections and branching ratios were calculated. The Nd:LGSO crystal reveals a broadband emission feature (FWHM = 9.8 nm), which shows potential as gain medium for ultrashort pulse lasers. The radiative and fluorescence lifetimes are 299 and 230 μs, respectively, resulting in a quantum efficiency of 77%. Pumped by a laser diode, the maximum continuous wave (CW) output power of 444 mW and a slope efficiency of 17.7% have been obtained.

  12. Crystal structure of levomepromazine maleate

    Directory of Open Access Journals (Sweden)

    Gyula Tamás Gál

    2016-05-01

    Full Text Available The asymmetric unit of the title salt, C19H25N2OS+·C4H3O4− [systematic name: (S-3-(2-methoxyphenothiazin-10-yl-N,N,2-trimethylpropanaminium hydrogen maleate], comprises two (S-levomepromazine cations and two hydrogen maleate anions. The conformations of the two cations are similar. The major difference relates to the orientation of the methoxy substituent at the phenothiazine ring system. The crystal components form a three-dimensional supramolecular network via N—H...O, C—H...O and C—H...π interactions. A comparison of the conformations of the levomepromazine cations with those of the neutral molecule and similar protonated molecules reveals significant conformational flexibility of the phenothiazine ring system and the substituent at the phenothiazine N atom.

  13. Nucleation and structural growth of cluster crystals

    International Nuclear Information System (INIS)

    Leitold, Christian; Dellago, Christoph

    2016-01-01

    We study the nucleation of crystalline cluster phases in the generalized exponential model with exponent n = 4. Due to the finite value of this pair potential for zero separation, at high densities the system forms cluster crystals with multiply occupied lattice sites. Here, we investigate the microscopic mechanisms that lead to the formation of cluster crystals from a supercooled liquid in the low-temperature region of the phase diagram. Using molecular dynamics and umbrella sampling, we calculate the free energy as a function of the size of the largest crystalline nucleus in the system, and compare our results with predictions from classical nucleation theory. Employing bond-order parameters based on a Voronoi tessellation to distinguish different crystal structures, we analyze the average composition of crystalline nuclei. We find that even for conditions where a multiply occupied fcc crystal is the thermodynamically stable phase, the nucleation into bcc cluster crystals is strongly preferred. Furthermore, we study the particle mobility in the supercooled liquid and in the cluster crystal. In the cluster crystal, the motion of individual particles is captured by a simple reaction-diffusion model introduced previously to model the kinetics of hydrogen bonds.

  14. The crystal structure and crystal chemistry of fernandinite and corvusite

    Science.gov (United States)

    Evans, H.T.; Post, J.E.; Ross, D.R.; Nelen, J.A.

    1994-01-01

    Using type material of fernandinite from Minasragra, Peru, and corvusite from the Jack Claim, La Sal Mountains, Utah, the properties and crystal chemistry of these minerals have been determined by Rietveld analysis of the powder X-ray-diffraction patterns. The crystal structure of both species is isotypic with the V2O5 -type layer first found for ??-Ag0.68V2O5; it consists of chains of VO6 octahedra linked by opposite corners (parallel to b) condensed by edge-sharing to form the layer. The vanadium has average valence 4.8, and the resulting layer-charge is balanced by varying amounts of Ca, Na, and K in the interlayer region accompanied by labile water. This study has confirmed the validity of fernandinite as a unique mineral species. It is closely related to corvusite, from which it is distinguished on the basis of the dominant interlayer cation: Ca for fernandinite, Na for curvusite. -Authors

  15. Optical and crystal chemistry studies of Na3Ln(PO4)2-K3Ln(PO4)2 (Ln=Eu, Gd)

    International Nuclear Information System (INIS)

    Mesnaoui, M.; Maazaz, M.

    1987-01-01

    In these systems, large single phase domains are separated by two phase regions. The structural evolution as a function of composition is analysed both by X-ray diffraction and by using Eu 3+ and Gd 3+ as luminescent local structural probes. Due to layer type structure of the K 3 Ln(PO 4 ) 2 phases an exchange reaction resulting in total substitution of sodium for potassium can be carried out with formation of metastable Na 3 Ln(PO 4 ) 2 phases, the structure of which is close to those of the potassium compounds. 10 refs.; 18 figs [fr

  16. Influence of Al substitution on the structure and Co-sublattice magnetocrystalline anisotropy of Gd2Co17 compounds

    International Nuclear Information System (INIS)

    Cheng, Z.; Shen, B.; Zhang, J.; Liang, B.; Guo, H.; Kronmueller, H.

    1997-01-01

    The structure and magnetic properties of Gd 2 Co 17-x Al x compounds were investigated. All samples have a rhombohedral Th 2 Zn 17 -type structure and the replacement of Co by Al results in an approximately linear increase in the unit cell volumes at a rate of 8.2 Angstrom 3 /Al. The Curie temperature decreases monotically with the increase of Al concentration. On the basis of magnetization curves at the compensation temperature, the intersublattice-molecular-field coefficient, n RT , and the RT exchange-coupling constant J RT have been determined. It is noteworthy that the substitution of Al has a significant effect on the magnetocrystalline anisotropy of the Co sublattice, and changes the easy magnetization direction of Gd 2 Co 17-x Al x compounds from the basal plane to the c axis. copyright 1997 American Institute of Physics

  17. Structural relaxation of scintillating Ce doped NaGd(PO.sub.3./sub.).sub.4./sub. glass

    Czech Academy of Sciences Publication Activity Database

    Chromčíková, M.; Rodová, Miroslava; Nitsch, Karel; Liška, M.

    2010-01-01

    Roč. 102, č. 3 (2010), 961-964 ISSN 1388-6150 R&D Projects: GA AV ČR KAN300100802 Institutional research plan: CEZ:AV0Z10100521 Keywords : structural relaxation * Tool-Narayanaswamy-Mazurin model * thermo-mechanical analysis * Ce:NaGd(PO 3 ) 4 glass * dynamic viscosity Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.752, year: 2010

  18. Epi-thermal neutron diffraction of Gd alloy, (3)

    International Nuclear Information System (INIS)

    Watanabe, Noboru; Ishikawa, Yoshikazu; Sekine, Hisashi; Suzuki, Michio; Fujii, Hironobu.

    1975-01-01

    Epi-thermal neutron diffraction of Gd alloy was studied. A single crystal of GdZn was made by the Bridgman's method, and the degree of order was 1.00. One of the epi-thermal neutron diffraction patterns from the GdZn single crystal is shown. The nuclear scattering amplitude of Gd was obtained as bsub(Gd)=(1.15 +- 0.15) x 10 -12 cm, which is in good agreement with the value obtained from the comparison with the magnetic diffraction of Gdsub(0.9)Ysub(0.1). The epi-thermal neutron diffraction of Gdsub(0.85)Thsub(0.15) was also studied. The magnetic satellite line was clearly seen at low temperature. Higher order satellite line could not be observed. The magnetic structures in which the satellite is observed at are proper screw, cycloid, transverse sine wave and conical structures. The possibility of the conical structure was eliminated by the observed diffraction patterns at room temperature and at 80 0 K. The magnetic structure factors for the other three structures were obtained. At present, it is unable to determine the magnetic structure for Gdsub(0.85)Thsub(0.15). (Kato, T.)

  19. Shear induced structures in crystallizing cocoa butter

    Science.gov (United States)

    Mazzanti, Gianfranco; Guthrie, Sarah E.; Sirota, Eric B.; Marangoni, Alejandro G.; Idziak, Stefan H. J.

    2004-03-01

    Cocoa butter is the main structural component of chocolate and many cosmetics. It crystallizes in several polymorphs, called phases I to VI. We used Synchrotron X-ray diffraction to study the effect of shear on its crystallization. A previously unreported phase (phase X) was found and a crystallization path through phase IV under shear was observed. Samples were crystallized under shear from the melt in temperature controlled Couette cells, at final crystallization temperatures of 17.5^oC, 20^oC and 22.5^oC in Beamline X10A of NSLS. The formation of phase X was observed at low shear rates (90 s-1) and low crystallization temperature (17.5^oC), but was absent at high shear (720 s-1) and high temperature (20^oC). The d-spacing and melting point suggest that this new phase is a mixture rich on two of the three major components of cocoa butter. We also found that, contrary to previous reports, the transition from phase II to phase V can happen through the intermediate phase IV, at high shear rates and temperature.

  20. Pinning performance of (Nd,Eu,Gd)-123 superconductors: Comparison of melt-textured pellet and single crystal

    Czech Academy of Sciences Publication Activity Database

    Jirsa, Miloš; Rameš, Michal; Jurek, Karel; Muralidhar, M.; Das, P.; Koblischka, M.R.; Wolf, T.

    2008-01-01

    Roč. 151, č. 1 (2008), s. 25-30 ISSN 0921-5107 R&D Projects: GA ČR GA202/05/0173; GA MŠk 1P05ME728 Institutional research plan: CEZ:AV0Z10100520 Keywords : high-temperature superconductors * cuprous oxides * superconductivity perovskites, * (Nd,Eu,Gd)BaCuO * ternary compounds * melt-textured materials Subject RIV: BM - Solid Matter Physics ; Magnetism

  1. Modular crystals as modulated structures

    DEFF Research Database (Denmark)

    Elcoro, L.; Perez-Mato, J.M.; Friese, K.

    2008-01-01

    The use of the superspace formalism is extended to the description and refinement of the homologous series of modular structures with two symmetry-related modules with different orientations. The lillianite homologous series has been taken as a study case. Starting from a commensurate modulated c...

  2. Structure analysis on synthetic emerald crystals

    Science.gov (United States)

    Lee, Pei-Lun; Lee, Jiann-Shing; Huang, Eugene; Liao, Ju-Hsiou

    2013-05-01

    Single crystals of emerald synthesized by means of the flux method were adopted for crystallographic analyses. Emerald crystals with a wide range of Cr3+-doping content up to 3.16 wt% Cr2O3 were examined by X-ray single crystal diffraction refinement method. The crystal structures of the emerald crystals were refined to R 1 (all data) of 0.019-0.024 and w R 2 (all data) of 0.061-0.073. When Cr3+ substitutes for Al3+, the main adjustment takes place in the Al-octahedron and Be-tetrahedron. The effect of substitution of Cr3+ for Al3+ in the beryl structure results in progressively lengthening of the Al-O distance, while the length of the other bonds remains nearly unchanged. The substitution of Cr3+ for Al3+ may have caused the expansion of a axis, while keeping the c axis unchanged in the emerald lattice. As a consequence, the Al-O-Si and Al-O-Be bonding angles are found to decrease, while the angle of Si-O-Be increases as the Al-O distance increases during the Cr replacement.

  3. Synthesis, characterization and crystal structure of a ...

    African Journals Online (AJOL)

    The Mo atom in the complex is in octahedral coordination. Thermal stability of the complex has also been studied. KEY WORDS: Molybdenum complex, Hydrazone ligand, Crystal structure, X-ray diffraction, Thermal property. Bull. Chem. Soc. Ethiop. 2014, 28(3), 409-414. DOI: http://dx.doi.org/10.4314/bcse.v28i3.10 ...

  4. The crystal structure of thiourea nitrate

    NARCIS (Netherlands)

    Feil, D.; Song Loong, W.

    1968-01-01

    The structure of thiourea nitrate has been determined by three-dimensional X-ray methods. Both Cu Ke and Mo K~ data were obtained with a single-crystal diffractometer and the final R values are 4.9% and 5.5% respectively. The space group is P211m and there are two molecules in the unit cell. All

  5. Hydrothermal synthesis, crystal structure and luminescence property ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 127; Issue 12. Hydrothermal synthesis, crystal structure and luminescence property of a three dimensional Sm(III) coordination polymer with 2,5-pyridinedicarboxylic acid. Kranthi Kumar Gangu Anima S Dadhich Saratchandra Babu Mukkamala. Volume 127 Issue 12 ...

  6. Crystal structure from one-electron theory

    DEFF Research Database (Denmark)

    Skriver, H. L.

    1985-01-01

    by the theory, the predicted crystal structures are in accord with experiment in all cases except 79Au. In addition, they have investigated the effect of pressure upon the alkali metals (3Li, 11Na, 37Rb, 55Cs) and selected lanthanide metals (57La, 58Ce, 71Lu) and actinide metals (90Th, 91Pa). In these cases...

  7. Synthesis, crystal structure, thermal analysis and dielectric

    Indian Academy of Sciences (India)

    Annual Meetings · Mid Year Meetings · Discussion Meetings · Public Lectures · Lecture Workshops · Refresher Courses · Symposia · Live Streaming. Home; Journals; Bulletin of Materials Science; Volume 39; Issue 5. Synthesis, crystal structure, thermal analysis and dielectric properties of two mixed trichlorocadmiates (II).

  8. Synthesis, crystal structure, thermal analysis and dielectric ...

    Indian Academy of Sciences (India)

    [13] Perry C H and Lowdes R P 1969 J. Chem. Phys. 51 3648. [14] Sheldrick G M 1997 SHELXS9, Program for the Refinement of Crystal Structures (Germany: University of Gottingen). [15] Loukil M, Kabadou A, Salles Ph and Ben Salah A 2004 Chem. Phys. 300 247. [16] Rolies M M and De Ranter C J 1978 Acta Crystallogr.

  9. SYNTHESIS, CHARACTERIZATION AND CRYSTAL STRUCTURE ...

    African Journals Online (AJOL)

    Preferred Customer

    Cg1, Cg2 and Cg3 are the centroids of Mo1-O2-C8-N2-N1, C9-C14 and. C1-C6 benzene rings. Figure 1. Molecular structure of the complex at 30% probability displacement. IR spectra. The hydrazone ligands showed stretching bands attributed to C=O, C=N, C–OH and NH at. 1656, 1637, 1155 and 1237, and 3211 cm–1, ...

  10. First measurement of the nonlinear coefficient for Gd1-xLux Ca4O(BO3)3 and Gd1-xScxCa4O(BO3)3 crystals

    DEFF Research Database (Denmark)

    Andersen, Martin Thalbitzer; Mortensen, Jesper Liltorp; Germershausen, Sven

    2007-01-01

    The effective nonlinear coefficient and temperature acceptance bandwidth of three Lu and Sc co-doped GdCa4O(B03)3 type nonlinear crystals were measured. NCPM for SHG in to the blue-UV spectral region can be obtained by controlling the co-dopant concentration. Measurements were based on intra-cavi...

  11. Crystal Structure of Human Enterovirus 71

    Energy Technology Data Exchange (ETDEWEB)

    Plevka, Pavel; Perera, Rushika; Cardosa, Jane; Kuhn, Richard J.; Rossmann, Michael G. (Purdue); (Sentinext)

    2013-04-08

    Enterovirus 71 is a picornavirus associated with fatal neurological illness in infants and young children. Here, we report the crystal structure of enterovirus 71 and show that, unlike in other enteroviruses, the 'pocket factor,' a small molecule that stabilizes the virus, is partly exposed on the floor of the 'canyon.' Thus, the structure of antiviral compounds may require a hydrophilic head group designed to interact with residues at the entrance of the pocket.

  12. Recent experiments at Brookhaven: level structure of N = 86 isotones 156Yb and 150Gd

    International Nuclear Information System (INIS)

    Sunyar, A.W.

    1980-01-01

    States of the N = 86 isotones 156 Yb and 150 Gd have been studied by means of the 144 Sm( 16 O,4n) 156 Yb, 113 In( 46 Ti,p2n) 156 Yb, and 124 Sn( 30 Si,4n) 150 Gd reactions. Levels have been established to spin 36 h-bar and over 12.5 MeV in excitation in 150 Gd and to beyond spin 25 h-bar in 156 Yb. The systematics of levels in the N = 86 isotones from 150 Gd to 156 Yb are described, and the near-spherical shell model description for states in this region to near spin 30 h-bar is discussed. A T/sub 1/2/ = 6 ns, 72-keV isomeric transition in 156 Yb has been discovered, and an E1 multipolarity is assigned to this transition. The spin-parity of the isomeric state is established as 11 - . 6 figures

  13. Structural and optical characteristics of Ce, Nd, Gd, and Dy-doped ...

    Indian Academy of Sciences (India)

    2017-06-19

    Jun 19, 2017 ... We present the optical properties of rare earth (RE)-doped A l 2 O 3 thin films and discuss their possible use in applications like gate dielectric material and in coating industry. Aluminum oxide films doped with RE elements such as Ce, Nd, Gd, and Dy are synthesized on glass substrate using ultrasonic ...

  14. Detailed crystallization study of co-precipitated Y1.47 Gd1.53 Fe5 O12 and relevant magnetic properties

    International Nuclear Information System (INIS)

    Serra, Rogerio Arving; Ogasawara, Tsuneharu; Ogasawara, Angelica Soares

    2007-01-01

    The crystallization process of co-precipitated Y 1.5 Gd 1.5 Fe 5 O 12 powder heated up to 1000 deg C at rate of 5 deg C min -1 was investigated. Above 810 deg C crystalline Y 1.47 Gd 1.53 Fe 5 O 12 was obtained with a lattice parameter of 12.41 A and a theoretical density of 5.84 g cm -3 . Dry pressed rings were sintered at 1270 and 1320 deg C, increasing the grain-size from 3.1 to 6.5 μm, the theoretical density by 87.6 to 95.3% and decreasing H c from 2.9725 to 1.4005 Oe. Additionally, Hc increased when the frequency of the hysteresis graph varied from 60 Hz to 10 kHz, the curie temperature was 282.4 deg C and Ms equalled 9.25 emu g -1 (0.17 kG) agreeing well with the B s -value of the hysteresis graph and literature values. (author)

  15. Photonic Crystal Laser-Driven Accelerator Structures

    Energy Technology Data Exchange (ETDEWEB)

    Cowan, Benjamin M

    2007-08-22

    Laser-driven acceleration holds great promise for significantly improving accelerating gradient. However, scaling the conventional process of structure-based acceleration in vacuum down to optical wavelengths requires a substantially different kind of structure. We require an optical waveguide that (1) is constructed out of dielectric materials, (2) has transverse size on the order of a wavelength, and (3) supports a mode with speed-of-light phase velocity in vacuum. Photonic crystals---structures whose electromagnetic properties are spatially periodic---can meet these requirements. We discuss simulated photonic crystal accelerator structures and describe their properties. We begin with a class of two-dimensional structures which serves to illustrate the design considerations and trade-offs involved. We then present a three-dimensional structure, and describe its performance in terms of accelerating gradient and efficiency. We discuss particle beam dynamics in this structure, demonstrating a method for keeping a beam confined to the waveguide. We also discuss material and fabrication considerations. Since accelerating gradient is limited by optical damage to the structure, the damage threshold of the dielectric is a critical parameter. We experimentally measure the damage threshold of silicon for picosecond pulses in the infrared, and determine that our structure is capable of sustaining an accelerating gradient of 300 MV/m at 1550 nm. Finally, we discuss possibilities for manufacturing these structures using common microfabrication techniques.

  16. The Surface Structure of Ground Metal Crystals

    Science.gov (United States)

    Boas, W.; Schmid, E.

    1944-01-01

    The changes produced on metallic surfaces as a result of grinding and polishing are not as yet fully understood. Undoubtedly there is some more or less marked change in the crystal structure, at least, in the top layer. Hereby a diffusion of separated crystal particles may be involved, or, on plastic material, the formation of a layer in greatly deformed state, with possible recrystallization in certain conditions. Czochralski verified the existence of such a layer on tin micro-sections by successive observations of the texture after repeated etching; while Thomassen established, roentgenographically by means of the Debye-Scherrer method, the existence of diffused crystal fractions on the surface of ground and polished tin bars, which he had already observed after turning (on the lathe). (Thickness of this layer - 0.07 mm). Whether this layer borders direct on the undamaged base material or whether deformed intermediate layers form the transition, nothing is known. One observation ty Sachs and Shoji simply states that after the turning of an alpha-brass crystal the disturbance starting from the surface, penetrates fairly deep (approx. 1 mm) into the crystal (proof by recrystallization at 750 C).

  17. Temperature-Dependent Cycloidal Magnetic Structure in GdRu2Al10 Studied by Resonant X-ray Diffraction

    Science.gov (United States)

    Matsumura, Takeshi; Yamamoto, Takayoshi; Tanida, Hiroshi; Sera, Masafumi

    2017-09-01

    We have performed resonant X-ray diffraction experiments on the antiferromagnet GdRu2Al10 and have clarified that the magnetic structure in the ordered state is cycloidal with the moments lying in the bc-plane and propagating along the b-axis. The propagation vector shows a similar temperature dependence to the magnetic order parameter, which can be interpreted as being associated with the gap opening in the conduction band and the resultant change in the magnetic exchange interaction. Although the S = 7/2 state of Gd is almost isotropic, the moments show slight preferential ordering along the b-axis. The c-axis component in the cycloid develops with decreasing temperature through a tiny transition in the ordered phase. We also show that the scattering involves the σ-σ' process, which is forbidden in normal E1-E1 resonance of magnetic dipole origin. We discuss the possibility of the E1-E2 resonance originating from a toroidal moment due to the lack of inversion symmetry at the Gd site. The spin-flop transition in a magnetic field is also described in detail.

  18. Crystal structure of riboflavin synthase

    Energy Technology Data Exchange (ETDEWEB)

    Liao, D.-I.; Wawrzak, Z.; Calabrese, J.C.; Viitanen, P.V.; Jordan, D.B. (DuPont); (NWU)

    2010-03-05

    Riboflavin synthase catalyzes the dismutation of two molecules of 6,7-dimethyl-8-(1'-D-ribityl)-lumazine to yield riboflavin and 4-ribitylamino-5-amino-2,6-dihydroxypyrimidine. The homotrimer of 23 kDa subunits has no cofactor requirements for catalysis. The enzyme is nonexistent in humans and is an attractive target for antimicrobial agents of organisms whose pathogenicity depends on their ability to biosynthesize riboflavin. The first three-dimensional structure of the enzyme was determined at 2.0 {angstrom} resolution using the multiwavelength anomalous diffraction (MAD) method on the Escherichia coli protein containing selenomethionine residues. The homotrimer consists of an asymmetric assembly of monomers, each of which comprises two similar {beta} barrels and a C-terminal {alpha} helix. The similar {beta} barrels within the monomer confirm a prediction of pseudo two-fold symmetry that is inferred from the sequence similarity between the two halves of the protein. The {beta} barrels closely resemble folds found in phthalate dioxygenase reductase and other flavoproteins. The three active sites of the trimer are proposed to lie between pairs of monomers in which residues conserved among species reside, including two Asp-His-Ser triads and dyads of Cys-Ser and His-Thr. The proposed active sites are located where FMN (an analog of riboflavin) is modeled from an overlay of the {beta} barrels of phthalate dioxygenase reductase and riboflavin synthase. In the trimer, one active site is formed, and the other two active sites are wide open and exposed to solvent. The nature of the trimer configuration suggests that only one active site can be formed and be catalytically competent at a time.

  19. Efficient infrared (≈1.9-2.0 μm) laser operation in color-defect-free Tm:NaGd(MoO4)2 crystal

    Science.gov (United States)

    Han, X.; Rico, M.; Serrano, M. D.; Cascales, C.; Zaldo, C.

    2013-04-01

    Color-defect-free 5 at.% Tm:NaGd(MoO4)2 crystals have been grown in a Na2MoO4/Na2Mo2O7 flux. Using a hemispherical optical cavity and pumping at λ = 794.5 nm with a Ti-sapphire laser, up to 850 mW of output power at λ ≈ 1900 nm was obtained at 300 K with an output coupler transmission of 8%. In the cw regime, the slope efficiency versus absorbed power was η = 45% and the pump power laser threshold was ≈180 mW. The laser was tunable from 1875 to 1975 nm and the emission had a FWHM bandwidth ≈20 nm, indicating the potential for ultrashort laser pulse generation.

  20. A new ~1 μm laser crystal Nd:Gd2SrAl2O7: growth, thermal, spectral and lasing properties

    Science.gov (United States)

    Yuan, Feifei; Liao, Wenbin; Huang, Yisheng; Zhang, Lizhen; Sun, Shijia; Wang, Yeqing; Lin, Zhoubin; Wang, Guofu; Zhang, Ge

    2018-03-01

    Nd:Gd2SrAl2O7 crystals were grown by the Czochralski technique; thermal, spectral and laser properties were investigated in detail. The average thermal expansion coefficients along a- and c-axis are 12.6  ×  10-6 K-1 and 14.9  ×  10-6 K-1, respectively. At room temperature, the thermal conductivities are 4.98 and 5.24 W (m-1 * K-1) along the a- and c-axis, respectively. The absorption cross sections at ~808 nm are 13.7  ×  10-20 cm2 with a FWHM of 3.3 nm for π-polarization and 11.84  ×  10-20 cm2 with a FWHM of 3.4 nm for σ-polarization. The emission cross sections at ~1080 nm are 15  ×  10-20 cm2 and 12.7  ×  10-20 cm2 with a FWHM of about 5.1 nm and 12.5 nm for π- and σ-polarization, respectively. The fluorescence lifetime for the 4F3/2  →  4I11/2 transition was fitted to be 118 µs. Pumped by a fiber-coupled 808 nm laser diode, the maximum 1.55 W continuous-wave laser output at ~1.08 µm was achieved with a slope efficiency of 30.5%. All the results show that Nd:Gd2SrAl2O7 crystal is a promising laser material.

  1. Synthesis, electronic structure and luminescent properties of a new red-emitting phosphor GdBiW2O9:Eu3+

    Science.gov (United States)

    Xie, Zhi; Zhou, Weiwei; Zhao, Wang; Zhang, Hao; Hu, Qichang; Xu, Xuee

    2017-10-01

    Red phosphor of GdBiW2O9:Eu3+ was prepared by solid-state reaction method. The phase purity and structure of the samples were characterized by XRD. The electronic structures of GdBiW2O9 host were estimated by DFT calculation. The PLE and PL spectra were also investigated. The optimal luminescent properties of GdBiW2O9:Eu3+ phosphors were obtained at 900 °C with 40 mol% of Eu3+ concentration. The phosphors can be excited efficiently by 396 nm NUV light and emit intense red light peaking at 618 nm. The results indicate GdBiW2O9:Eu3+ can act as a potential red-emitting phosphor for LEDs application.

  2. Lessons from crystal structures of kainate receptors

    DEFF Research Database (Denmark)

    Møllerud, Stine; Frydenvang, Karla Andrea; Pickering, Darryl S

    2017-01-01

    structure and how they bind agonists, antagonists and ions. The first structure of the ligand-binding domain of the GluK1 subunit was reported in 2005, seven years after publication of the crystal structure of a soluble construct of the ligand-binding domain of the AMPA-type subunit GluA2. Today, a full...... synaptic transmission and modulate network excitability by regulating neurotransmitter release. Dysfunction of kainate receptors has been implicated in several neurological disorders such as epilepsy, schizophrenia and depression. Here we provide a review on the current understanding of kainate receptor...

  3. Solving crystal structures from neutron diffraction data

    International Nuclear Information System (INIS)

    Wilson, C.C.

    1987-07-01

    In order to pursue crystal structure determination using neutron diffraction data, and given the wide experience available of solving structures using X-ray data, the codes used in X-ray structural analysis should be adapted to the different requirements of a neutron experiment. Modifications have been made to a direct methods program MITHRIL and to a Patterson methods program PATMET to incorporate into these the features of neutron rather than X-ray diffraction. While to date these modifications have been fairly straightforward and many sophistications remain to be exploited, results obtained from the neutron versions of both programs are promising. (author)

  4. Crystal structure of tris(hydroxylammonium orthophosphate

    Directory of Open Access Journals (Sweden)

    Malte Leinemann

    2015-11-01

    Full Text Available The crystal structure of the title salt, ([H3NOH]+3·[PO4]3−, consists of discrete hydroxylammonium cations and orthophosphate anions. The atoms of the cation occupy general positions, whereas the anion is located on a threefold rotation axis that runs through the phosphorus atom and one of the phosphate O atoms. In the crystal structure, cations and anions are linked by intermolecular O—H...O and N—H...O hydrogen bonds into a three-dimensional network. Altogether, one very strong O—H...O, two N—H...O hydrogen bonds of medium strength and two weaker bifurcated N—H...O interactions are observed.

  5. Single crystal Processing and magnetic properties of gadolinium nickel

    Energy Technology Data Exchange (ETDEWEB)

    Shreve, Andrew John [Iowa State Univ., Ames, IA (United States)

    2012-01-01

    GdNi is a rare earth intermetallic material that exhibits very interesting magnetic properties. Spontaneous magnetostriction occurs in GdNi at T{sub C}, on the order of 8000ppm strain along the c-axis and only until very recently the mechanism causing this giant magnetostriction was not understood. In order to learn more about the electronic and magnetic structure of GdNi, single crystals are required for anisotropic magnetic property measurements. Single crystal processing is quite challenging for GdNi though since the rare-earth transition-metal composition yields a very reactive intermetallic compound. Many crystal growth methods are pursued in this study including crucible free methods, precipitation growths, and specially developed Bridgman crucibles. A plasma-sprayed Gd2O3 W-backed Bridgman crucible was found to be the best means of GdNi single crystal processing. With a source of high-quality single crystals, many magnetization measurements were collected to reveal the magnetic structure of GdNi. Heat capacity and the magnetocaloric effect are also measured on a single crystal sample. The result is a thorough report on high quality single crystal processing and the magnetic properties of GdNi.

  6. Correlation between structural, electrical and magnetic properties of GdMnO3 bulk ceramics

    Science.gov (United States)

    Samantaray, S.; Mishra, D. K.; Pradhan, S. K.; Mishra, P.; Sekhar, B. R.; Behera, Debdhyan; Rout, P. P.; Das, S. K.; Sahu, D. R.; Roul, B. K.

    2013-08-01

    This paper reports the effect of sintering temperature on ferroelectric properties of GdMnO3 (GMO) bulk ceramics at room temperature prepared by the conventional solid state reaction route following slow step sintering schedule. Ferroelectric hysteresis loop as well as sharp dielectric anomaly in pure (99.999%) GMO sintered ceramics has been clearly observed. Samples sintered at 1350 °C become orthorhombic with Pbnm space group and showed frequency independent sharp dielectric anomalies at 373 K and a square type of novel ferroelectric hysteresis loop was observed at room temperature. Interestingly, dielectric anomalies and ferroelectric behavior were observed to be dependent upon sintering temperature of GdMnO3. Room temperature dielectric constant (ɛr) value at different frequencies is observed to be abnormally high. The magnetic field and temperature dependent magnetization show antiferromagnetic behavior at 40 K for both 1350 °C and 1700 °C sintered GMO. Present findings showed the possibility of application of GdMnO3 at room temperature as multifunctional materials.

  7. Predicting polymeric crystal structures by evolutionary algorithms

    Science.gov (United States)

    Zhu, Qiang; Sharma, Vinit; Oganov, Artem R.; Ramprasad, Ramamurthy

    2014-10-01

    The recently developed evolutionary algorithm USPEX proved to be a tool that enables accurate and reliable prediction of structures. Here we extend this method to predict the crystal structure of polymers by constrained evolutionary search, where each monomeric unit is treated as a building block with fixed connectivity. This greatly reduces the search space and allows the initial structure generation with different sequences and packings of these blocks. The new constrained evolutionary algorithm is successfully tested and validated on a diverse range of experimentally known polymers, namely, polyethylene, polyacetylene, poly(glycolic acid), poly(vinyl chloride), poly(oxymethylene), poly(phenylene oxide), and poly (p-phenylene sulfide). By fixing the orientation of polymeric chains, this method can be further extended to predict the structures of complex linear polymers, such as all polymorphs of poly(vinylidene fluoride), nylon-6 and cellulose. The excellent agreement between predicted crystal structures and experimentally known structures assures a major role of this approach in the efficient design of the future polymeric materials.

  8. Glass formation ability, structure and magnetocaloric effect of a heavy rare-earth bulk metallic glassy Gd{sub 55}Co{sub 20}Fe{sub 5}Al{sub 20} alloy

    Energy Technology Data Exchange (ETDEWEB)

    Jo, C.-L. [Shanghai University, School of Materials Science and Engineering, Yanchang Road 149, Zhabei District, 200072 Shanghai (China)], E-mail: jochollong@163.com; Xia Lei; Ding Ding; Dong Yuanda; Gracien, Ekoko [Shanghai University, School of Materials Science and Engineering, Yanchang Road 149, Zhabei District, 200072 Shanghai (China)

    2008-06-30

    The glass formation ability, the structure and the magnetocaloric effect of the bulk metallic glassy Gd{sub 55}Co{sub 20}Fe{sub 5}Al{sub 20} alloy were investigated. Bulk metallic glassy (BMGs) alloys were prepared by a copper-mold casting method. The glass forming ability and their structure were studied by using X-ray diffraction (XRD) and differential scanning calorimeter (DSC). The XRD analysis revealed that the as-cast cylinder of Gd{sub 55}Co{sub 20}Fe{sub 5}Al{sub 20} alloy showed fully amorphous structure in 2 mm diameter. The DSC revealed that the bulk cylinder of the Gd{sub 55}Co{sub 20}Fe{sub 5}Al{sub 20} alloy showed a distinct glass transition temperature and a relatively wide supercooled liquid region before crystallization. SQUID investigated the magnetic properties and the entropy changes. The Curie temperature of Gd{sub 55}Co{sub 20}Fe{sub 5}Al{sub 20} BMGs alloy was about 130 K, but the maximum magnetic entropy changes(-{delta}S{sub M}) showed at about 125 K, a little lower than the Curie temperature 130 K. The reason could probably be due to the presence of a little amount of nanocrystalline particles between amorphous phases. The BMG alloy has the characteristic of second-order transition (SOT) on Arrott plots. The results showed that the amorphous sample had a relatively improved magnetocaloric effect, indicating that the amorphous alloy could be considered as a candidate for magnetic refrigeration applications in the temperature interval range of 100-200 K.

  9. Extracting Crystal Chemistry from Amorphous Carbon Structures.

    Science.gov (United States)

    Deringer, Volker L; Csányi, Gábor; Proserpio, Davide M

    2017-04-19

    Carbon allotropes have been explored intensively by ab initio crystal structure prediction, but such methods are limited by the large computational cost of the underlying density functional theory (DFT). Here we show that a novel class of machine-learning-based interatomic potentials can be used for random structure searching and readily predicts several hitherto unknown carbon allotropes. Remarkably, our model draws structural information from liquid and amorphous carbon exclusively, and so does not have any prior knowledge of crystalline phases: it therefore demonstrates true transferability, which is a crucial prerequisite for applications in chemistry. The method is orders of magnitude faster than DFT and can, in principle, be coupled with any algorithm for structure prediction. Machine-learning models therefore seem promising to enable large-scale structure searches in the future. © 2017 Wiley-VCH Verlag GmbH & Co. KGaA, Weinheim.

  10. Structure and Chemical Bonding of the Li-Doped Polar Intermetallic RE2In1−xLixGe2 (RE = La, Nd, Sm, Gd; x = 0.13, 0.28, 0.43, 0.53 System

    Directory of Open Access Journals (Sweden)

    Junsu Lee

    2018-03-01

    Full Text Available Four polar intermetallic compounds belonging to the RE2In1−xLixGe2 (RE = La, Nd, Sm, Gd; x = 0.13(1, 0.28(1, 0.43(1, 0.53(1 system have been synthesized by the traditional solid-state reaction method, and their crystal structures have been characterized by single-crystal X-ray diffraction (SXRD analyses. The isotypic crystal structures of four title compounds adopt the Mo2FeB2-type structure having the tetragonal space group P4/mbm (Z = 2, Pearson code tP40 with three crystallographically independent atomic sites and can be simply described as a pile of the identical 2-dimensioanl (2D RE2In1-xLixGe2 slabs stacked along the c-axis direction. The substituting Li atom shows a particular site preference for replacing In at the Wyckoff 2a site rather than Ge at the Wyckoff 4g in this crystal structure. As the size of a used rare-earth metal decreases from La3+ to Gd3+ throughout the title system, the Ge-Ge and Ge-In/Li bond distances, both of which consist of the 2D anionic Ge2(In/Li layer, gradually decrease resulting in the reduction of a unit cell volume. A series of theoretical investigations has been performed using a hypothetical structure model Gd2In0.5Li0.5Ge2 by tight-binding linear muffin-tin orbital (TB-LMTO method. The resultant densities of states (DOS value at the Fermi level (EF suggests a metallic conductivity for this particular composition, and this calculation result is in a good agreement with the formal charge distribution assigning two extra valence electrons for a metal-metal bond in the conduction band. The thorough analyses of six crystal orbital Hamilton population (COHP curves representing various interatomic interactions and an electron localization function (ELF diagram indicating the locations of paired-electron densities are also provided in this article.

  11. Fourier Analysis and Structure Determination--Part III: X-ray Crystal Structure Analysis.

    Science.gov (United States)

    Chesick, John P.

    1989-01-01

    Discussed is single crystal X-ray crystal structure analysis. A common link between the NMR imaging and the traditional X-ray crystal structure analysis is reported. Claims that comparisons aid in the understanding of both techniques. (MVL)

  12. Structural, Magnetic and Microwave Absorption Properties of Hydrothermally Synthesized (Gd, Mn, Co) Substituted Ba-Hexaferrite Nanoparticles

    Science.gov (United States)

    Torabi, Z.; Arab, A.; Ghanbari, F.

    2018-02-01

    Gd, Mn and Co substituted barium hexagonal ferrite nanoparticles, according to the formula Ba1- x Gd x Fe12-2 y (MnCo) y O19 and the proportion of y = x/2 (and x = 0, 0.1, 0.3, 0.5, 0.7, 0.9, 1), have been prepared by hydrothermal method. Structural, magnetic and absorption microwave properties of the compositions were evaluated by x-ray diffraction (XRD), field-emission scanning electron microscopy (FE-SEM), vibrating sample magnetometry, and vector network analysis. Studying the XRDs data showed the single-phase structure of all samples without any impurities at 900°C calcination temperature. FE-SEM micrographs demonstrated that the morphology of the nanoparticles has planar and nearly hexagonal morphology. The nanoparticles size calculated within the range of 62-85 nm. Study of the room temperature hysteresis loops of calcined samples indicated that maximum magnetizations and coercivities decreased compared to undoped composite with respect to x. The alterations of magnetizations and coercivities are related to the site occupation of substituted ions, change in grain growth inhibition and the effect of spin canting. Moreover, the results of microwave absorption measurements demonstrated that the maximum reflection loss of substituted Ba-hexaferrite equivalent to - 47 dB in sample x = 0.5 with thickness 5.6 mm at a frequency about 17.2 GHz and a bandwidth of 2 GHz greater than - 10 dB. The results showed that Gd has good potential for use as a rare-earth substitution in permanent magnet hexaferrites and these composites can be employed as absorbers in the gigahertz frequency range.

  13. Synthesis and characterization of {sup 159}Gd-doped hydroxyapatite nanorods for bioapplications as theranostic systems

    Energy Technology Data Exchange (ETDEWEB)

    Cipreste, Marcelo F.; Peres, Anderson M.; Cotta, Alexandre A.C.; Aragón, Fermin H.; Antunes, Alan de M.; Leal, Alexandre S.; Macedo, Waldemar A.A.; Sousa, Edésia M.B. de, E-mail: sousaem@cdtn.br

    2016-09-15

    Gadolinium-doped hydroxyapatite (HA-Gd) nanorods have become promisor theranostic nanoparticles for early stage cancers as radioisotope carriers able to act in the treatment and multi-imaging diagnosis by single photon emission computed tomography and magnetic resonance imaging systems. In this work, gadolinium-doped HA nanorods were synthesized aiming the use as theranostic system for osteosarcomas. The as-prepared HA-Gd nanorods were characterized by XRD with Rietveld refinement method, FTIR, XPS, ICP-AES, TEM, SEM, BET and VSM in order to investigate the physical-chemical, morphology, pore size distribution and magnetic properties. Moreover, phosphorous and gadolinium in the HA-Gd sample were activated by neutron capture, in a nuclear reactor, producing {sup 32}P and {sup 159}Gd radioisotopes, and the surfaces of these nanorods were functionalized with folic acid. The results indicate that Gd{sup 3+} are trapped in the HA nanorods crystal net showing great stability of the HA-Gd interaction. Gadolinium provide paramagnetic properties on HA nanorods and structural phosphorous and gadolinium can be activated to induced gamma and beta activity. The well succeeded production of {sup 159}Gd-{sup 32}P-HA makes this material a promisor agent to act as a theranostic system. - Highlights: • Gd- HA nanorods were synthesized aiming their use as theranostic system. • Gd{sup 3+} ions are trapped in the HA nanorods crystal net showing great stability. • Gd- HA presents paramagnetic behavior indicating their use as contrast agents. • HA-{sup 159}Gd-{sup 32}P were successful produced by neutron activation to act as a theranostic system.

  14. Crystal structure of natural phaeosphaeride A

    Directory of Open Access Journals (Sweden)

    Victoria V. Abzianidze

    2015-08-01

    Full Text Available The asymmetric unit of the title compound, C15H23NO5, contains two independent molecules. Phaeosphaeride A contains two primary sections, an alkyl chain consisting of five C atoms and a cyclic system consisting of fused five- and six-membered rings with attached substituents. In the crystal, the molecules form layered structures. Nearly planar sheets, parallel to the (001 plane, form bilayers of two-dimensional hydrogen-bonded networks with the hydroxy groups located on the interior of the bilayer sheets. The network is constructed primarily of four O—H...O hydrogen bonds, which form a zigzag pattern in the (001 plane. The butyl chains interdigitate with the butyl chains on adjacent sheets. The crystal was twinned by a twofold rotation about the c axis, with refined major–minor occupancy fractions of 0.718 (6:0.282 (6.

  15. EPR spectroscopy of MRI-related Gd(III) complexes: simultaneous analysis of multiple frequency and temperature spectra, including static and transient crystal field effects.

    Science.gov (United States)

    Rast, S; Borel, A; Helm, L; Belorizky, E; Fries, P H; Merbach, A E

    2001-03-21

    For the first time, a very general theoretical method is proposed to interpret the full electron paramagnetic resonance (EPR) spectra at multiple temperatures and frequencies in the important case of S-state metal ions complexed in liquid solution. This method is illustrated by a careful analysis of the measured spectra of two Gd3+ (S = 7/2) complexes. It is shown that the electronic relaxation mechanisms at the origin of the EPR line shape arise from the combined effects of the modulation of the static crystal field by the random Brownian rotation of the complex and of the transient zero-field splitting. A detailed study of the static crystal field mechanism shows that, contrarily to the usual global models involving only second-order terms, the fourth and sixth order terms can play a non-negligible role. The obtained parameters are well interpreted in the framework of the physics of the various underlying relaxation processes. A better understanding of these mechanisms is highly valuable since they partly control the efficiency of paramagnetic metal ions in contrast agents for medical magnetic resonance imaging (MRI).

  16. Angular non-critical phase-matching second-harmonic-generation characteristics of RECOB (RE = Tm, Y, Gd, Sm, Nd and La) crystals.

    Science.gov (United States)

    Liu, Yanqing; Wang, Zhengping; Yu, Fapeng; Qi, Hongwei; Yang, Xiuqin; Yu, Xiaoqiang; Zhao, Xian; Xu, Xinguang

    2017-05-15

    For the first time, the angular non-critical phase-matching (A-NCPM) second-harmonic-generation (SHG) characteristics of a family of monoclinic oxoborate crystals, RECa 4 O(BO 3 ) 3 (RECOB, RE = Tm, Y, Gd, Sm, Nd and La), were comprehensively investigated. For all of the realizable A-NCPM SHG styles, the feature parameters including PM wavelength, angular, wavelength and temperature acceptance bandwidths, have been derived from the theory and verified by the experiments. We discovered that the closer the ion radius between RE 3+ and Ca 2+ , the smaller the birefringence, and the better the A-NCPM SHG properties. As a result, for the Type-I SHG on Y-axis which has the largest effective nonlinear optical coefficient (d eff ) among the three realizable A-NCPM styles, NdCOB crystal presents the longest PM wavelength (927 nm), the largest angular acceptance bandwidth (Δθ⋅l 1/2 = 84.3 mrad·cm 1/2 , Δϕ⋅l 1/2 = 58.8 mrad·cm 1/2 ), and the broadest wavelength acceptance bandwidth (8.7 nm). This discovery will contribute to the design of new NCPM materials, at the same time the parameter formula will be helpful for the theoretical prediction of NCPM performance.

  17. Determining crystal structures through crowdsourcing and coursework

    Science.gov (United States)

    Horowitz, Scott; Koepnick, Brian; Martin, Raoul; Tymieniecki, Agnes; Winburn, Amanda A.; Cooper, Seth; Flatten, Jeff; Rogawski, David S.; Koropatkin, Nicole M.; Hailu, Tsinatkeab T.; Jain, Neha; Koldewey, Philipp; Ahlstrom, Logan S.; Chapman, Matthew R.; Sikkema, Andrew P.; Skiba, Meredith A.; Maloney, Finn P.; Beinlich, Felix R. M.; Caglar, Ahmet; Coral, Alan; Jensen, Alice Elizabeth; Lubow, Allen; Boitano, Amanda; Lisle, Amy Elizabeth; Maxwell, Andrew T.; Failer, Barb; Kaszubowski, Bartosz; Hrytsiv, Bohdan; Vincenzo, Brancaccio; de Melo Cruz, Breno Renan; McManus, Brian Joseph; Kestemont, Bruno; Vardeman, Carl; Comisky, Casey; Neilson, Catherine; Landers, Catherine R.; Ince, Christopher; Buske, Daniel Jon; Totonjian, Daniel; Copeland, David Marshall; Murray, David; Jagieła, Dawid; Janz, Dietmar; Wheeler, Douglas C.; Cali, Elie; Croze, Emmanuel; Rezae, Farah; Martin, Floyd Orville; Beecher, Gil; de Jong, Guido Alexander; Ykman, Guy; Feldmann, Harald; Chan, Hugo Paul Perez; Kovanecz, Istvan; Vasilchenko, Ivan; Connellan, James C.; Borman, Jami Lynne; Norrgard, Jane; Kanfer, Jebbie; Canfield, Jeffrey M.; Slone, Jesse David; Oh, Jimmy; Mitchell, Joanne; Bishop, John; Kroeger, John Douglas; Schinkler, Jonas; McLaughlin, Joseph; Brownlee, June M.; Bell, Justin; Fellbaum, Karl Willem; Harper, Kathleen; Abbey, Kirk J.; Isaksson, Lennart E.; Wei, Linda; Cummins, Lisa N.; Miller, Lori Anne; Bain, Lyn; Carpenter, Lynn; Desnouck, Maarten; Sharma, Manasa G.; Belcastro, Marcus; Szew, Martin; Szew, Martin; Britton, Matthew; Gaebel, Matthias; Power, Max; Cassidy, Michael; Pfützenreuter, Michael; Minett, Michele; Wesselingh, Michiel; Yi, Minjune; Cameron, Neil Haydn Tormey; Bolibruch, Nicholas I.; Benevides, Noah; Kathleen Kerr, Norah; Barlow, Nova; Crevits, Nykole Krystyne; Dunn, Paul; Silveira Belo Nascimento Roque, Paulo Sergio; Riber, Peter; Pikkanen, Petri; Shehzad, Raafay; Viosca, Randy; James Fraser, Robert; Leduc, Robert; Madala, Roman; Shnider, Scott; de Boisblanc, Sharon; Butkovich, Slava; Bliven, Spencer; Hettler, Stephen; Telehany, Stephen; Schwegmann, Steven A.; Parkes, Steven; Kleinfelter, Susan C.; Michael Holst, Sven; van der Laan, T. J. A.; Bausewein, Thomas; Simon, Vera; Pulley, Warwick; Hull, William; Kim, Annes Yukyung; Lawton, Alexis; Ruesch, Amanda; Sundar, Anjali; Lawrence, Anna-Lisa; Afrin, Antara; Maheshwer, Bhargavi; Turfe, Bilal; Huebner, Christian; Killeen, Courtney Elizabeth; Antebi-Lerrman, Dalia; Luan, Danny; Wolfe, Derek; Pham, Duc; Michewicz, Elaina; Hull, Elizabeth; Pardington, Emily; Galal, Galal Osama; Sun, Grace; Chen, Grace; Anderson, Halie E.; Chang, Jane; Hewlett, Jeffrey Thomas; Sterbenz, Jennifer; Lim, Jiho; Morof, Joshua; Lee, Junho; Inn, Juyoung Samuel; Hahm, Kaitlin; Roth, Kaitlin; Nair, Karun; Markin, Katherine; Schramm, Katie; Toni Eid, Kevin; Gam, Kristina; Murphy, Lisha; Yuan, Lucy; Kana, Lulia; Daboul, Lynn; Shammas, Mario Karam; Chason, Max; Sinan, Moaz; Andrew Tooley, Nicholas; Korakavi, Nisha; Comer, Patrick; Magur, Pragya; Savliwala, Quresh; Davison, Reid Michael; Sankaran, Roshun Rajiv; Lewe, Sam; Tamkus, Saule; Chen, Shirley; Harvey, Sho; Hwang, Sin Ye; Vatsia, Sohrab; Withrow, Stefan; Luther, Tahra K.; Manett, Taylor; Johnson, Thomas James; Ryan Brash, Timothy; Kuhlman, Wyatt; Park, Yeonjung; Popović, Zoran; Baker, David; Khatib, Firas; Bardwell, James C. A.

    2016-09-01

    We show here that computer game players can build high-quality crystal structures. Introduction of a new feature into the computer game Foldit allows players to build and real-space refine structures into electron density maps. To assess the usefulness of this feature, we held a crystallographic model-building competition between trained crystallographers, undergraduate students, Foldit players and automatic model-building algorithms. After removal of disordered residues, a team of Foldit players achieved the most accurate structure. Analysing the target protein of the competition, YPL067C, uncovered a new family of histidine triad proteins apparently involved in the prevention of amyloid toxicity. From this study, we conclude that crystallographers can utilize crowdsourcing to interpret electron density information and to produce structure solutions of the highest quality.

  18. Magnetism of manganese in RMn sub 2 and RMn sub 4 Al sub 8 (R=Y, Gd, Er) intermetallics

    CERN Document Server

    Talik, E; Winiarski, A; Neumann, M; Mydlarz, T; Gilewski, A; Böhm, H

    1998-01-01

    The XPS electronic structure was measured for YMn sub 2 , GdMn sub 2 , ErMn sub 2 , YMn sub 4 Al sub 8 and GdMn sub 4 Al sub 8 single crystals and pure Mn. Exchange splitting of Mn 3d and 3s states was found for the compounds with magnetic manganese. The electrical resistivity of the GdMn sub 2 single crystal shows an antiferromagnetic transition at 108 K and the second transition at 32 K. The lattice parameter against temperature of GdMn sub 2 exhibits a large spontaneous magnetostriction at T sub N. The anisotropic character of the GdMn sub 2 magnetization was found. The results were discussed using the Yamada and Shimizu model. (author)

  19. Crystal structure of Cryptosporidium parvum pyruvate kinase.

    Directory of Open Access Journals (Sweden)

    William J Cook

    Full Text Available Pyruvate kinase plays a critical role in cellular metabolism of glucose by serving as a major regulator of glycolysis. This tetrameric enzyme is allosterically regulated by different effector molecules, mainly phosphosugars. In response to binding of effector molecules and substrates, significant structural changes have been identified in various pyruvate kinase structures. Pyruvate kinase of Cryptosporidium parvum is exceptional among known enzymes of protozoan origin in that it exhibits no allosteric property in the presence of commonly known effector molecules. The crystal structure of pyruvate kinase from C. parvum has been solved by molecular replacement techniques and refined to 2.5 Å resolution. In the active site a glycerol molecule is located near the γ-phosphate site of ATP, and the protein structure displays a partially closed active site. However, unlike other structures where the active site is closed, the α6' helix in C. parvum pyruvate kinase unwinds and assumes an extended conformation. In the crystal structure a sulfate ion is found at a site that is occupied by a phosphate of the effector molecule in many pyruvate kinase structures. A new feature of the C. parvum pyruvate kinase structure is the presence of a disulfide bond cross-linking the two monomers in the asymmetric unit. The disulfide bond is formed between cysteine residue 26 in the short N-helix of one monomer with cysteine residue 312 in a long helix (residues 303-320 of the second monomer at the interface of these monomers. Both cysteine residues are unique to C. parvum, and the disulfide bond remained intact in a reduced environment. However, the significance of this bond, if any, remains unknown at this time.

  20. Crystal structure of the human primase.

    Science.gov (United States)

    Baranovskiy, Andrey G; Zhang, Yinbo; Suwa, Yoshiaki; Babayeva, Nigar D; Gu, Jianyou; Pavlov, Youri I; Tahirov, Tahir H

    2015-02-27

    DNA replication in bacteria and eukaryotes requires the activity of DNA primase, a DNA-dependent RNA polymerase that lays short RNA primers for DNA polymerases. Eukaryotic and archaeal primases are heterodimers consisting of small catalytic and large accessory subunits, both of which are necessary for RNA primer synthesis. Understanding of RNA synthesis priming in eukaryotes is currently limited due to the lack of crystal structures of the full-length primase and its complexes with substrates in initiation and elongation states. Here we report the crystal structure of the full-length human primase, revealing the precise overall organization of the enzyme, the relative positions of its functional domains, and the mode of its interaction with modeled DNA and RNA. The structure indicates that the dramatic conformational changes in primase are necessary to accomplish the initiation and then elongation of RNA synthesis. The presence of a long linker between the N- and C-terminal domains of p58 provides the structural basis for the bulk of enzyme's conformational flexibility. Deletion of most of this linker affected the initiation and elongation steps of the primer synthesis. © 2015 by The American Society for Biochemistry and Molecular Biology, Inc.

  1. Structural and optical properties of Gd implanted GaN with various crystallographic orientations

    Czech Academy of Sciences Publication Activity Database

    Macková, Anna; Malinský, Petr; Jagerová, Adéla; Sofer, Z.; Klímová, K.; Sedmidubský, D.; Pristovsek, M.; Mikulics, M.; Lorinčík, Jan; Bottger, R.; Akhmadaliev, S.

    2017-01-01

    Roč. 638, SEP (2017), s. 63-72 ISSN 0040-6090 R&D Projects: GA ČR GA13-20507S; GA ČR GA15-01602S; GA MŠk LM2015056 Institutional support: RVO:67985882 ; RVO:61389005 Keywords : GaN implantation * RBS channelling * optical properties of Gd implanted GaN Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders; BH - Optics, Masers, Lasers (URE-Y) OBOR OECD: 1.3 Physical sciences; Optics (including laser optics and quantum optics) (URE-Y) Impact factor: 1.879, year: 2016

  2. A study of the structural and magnetic properties of ZnO implanted by Gd ions

    Czech Academy of Sciences Publication Activity Database

    Macková, Anna; Malinský, Petr; Sofer, Z.; Šimek, P.; Sedmidubský, D.; Mikulics, M.; Wilhelm, R. A.

    2014-01-01

    Roč. 332, AUG (2014), s. 80-84 ISSN 0168-583X. [21st International Conference on Ion Beam Analysis (IBA). Seattle, 23.06.2013-28.06.2013] R&D Projects: GA MŠk(XE) LM2011019; GA ČR GA13-20507S Institutional support: RVO:61389005 Keywords : ZnO * Gd implantation * depth profiles * RBS Channelling * Raman spectroscopy * AFM Subject RIV: BG - Nuclear, Atomic and Molecular Physics, Colliders Impact factor: 1.124, year: 2014

  3. Cooperative upconversion luminescence of Er3 + in Gd2O3 - xSx phosphor

    Science.gov (United States)

    Wang, Fei; Yang, Bin; Yu, Qingchun; Liu, Dachun; Ma, Wenhui

    2018-02-01

    Gd2O3 - xSx:Er crystals were prepared through high-temperature solid-state reaction method in vacuum, with the vacuum synthesis mechanism determined by thermal analysis. The crystal structure and upconversion luminescence properties were investigated respectively by XRD, TEM and spectrophotometer. Well crystallized Gd2O2S:Er phosphors were prepared under 1000 °C in vacuum with a certain excessive amount of sulfur content than stoichiometric. It is confirmed that with the increasing sulfur content the green emission was enhanced and red emission was weakened. The cooperative upconversion luminescence of Er3 + in non-stoichiometric Gd2O3 - xSx crystals was interpreted as a result of two photon absorption and the photon avalanche process.

  4. Preparation, structural, optical, electrical, and magnetic characterisation of orthorhombic GdCr{sub 0.3}Mn{sub 0.7}O{sub 3} multiferroic nanoparticles

    Energy Technology Data Exchange (ETDEWEB)

    Singh, Deepa; Bamzai, K.K. [Jammu Univ. (India). Crystal Growth and Materials Research Laboratory

    2017-04-01

    In this article, chromium-doped gadolinium manganate (GdCr{sub 0.3}Mn{sub 0.7}O{sub 3}) nanoparticles has been prepared by wet-chemical route in order to investigate their structural, optical, electrical, and room temperature magnetic properties. Microstructural and compositional analyses have been carried out by X-ray diffraction and scanning electron microscopy (SEM). Synthesised material is found to be in orthorhombic crystal structure with Pbnm space group. The spherical morphology of the nanoparticles has been examined from the SEM images. Functional groups have been identified using Fourier transform infrared spectroscopy. Dielectric constant, dielectric loss, AC conductivity (σ{sub ac}), and activation energy in the range of 1 kHz-1 MHz from room temperature to high temperature (400 C) have been investigated. The frequency dependence of AC conductivity obeys the universal power law. The value of activation energy depends on increase in frequency. Room temperature magnetic behaviour suggests the material to be paramagnetic in nature.

  5. Crystal Structure of Pr3MgNi14Dx Studied by in Situ Neutron Diffraction.

    Science.gov (United States)

    Iwase, Kenji; Mori, Kazuhiro; Terashita, Naoyoshi; Tashiro, Suguru; Suzuki, Tetsuya

    2017-06-19

    The crystal structure of Pr 3 MgNi 14 D 18 was determined by neutron diffraction. The determined structure of Pr 3 MgNi 14 D 18 consisted of 89.0% Gd 2 Co 7 -type structure and 11.0% PuNi 3 -type structure. The lattice parameters of a and c of Gd 2 Co 7 -type structure were refined at 0.52903(7) nm and 3.90179(1) nm. The deuterium atoms were distributed among nine deuterium sites in both the CaCu 5 -type and MgZn 2 -type cells. The D2 occupancy in the Pr 2 Ni 4 octahedral sites of the CaCu 5 -type cell was the largest (0.75) when compared with the other deuterium sites (<0.49). The deuterium content of the CaCu 5 -type cell showed 0.75 D/M, but the D/M value of the MgZn 2 -type cell was 1.53. The volume expansions during deuteration of the CaCu 5 -type and MgZn 2 -type cells were nearly equal. The cyclic hydrogenation property of Pr 3 MgNi 14 is comparable to that of LaNi 5 . It is inferred that the similar expansion behavior of the CaCu 5 -type and MgZn 2 -type cells during deuteration is the origin of this cyclic stability.

  6. Effect of Gd substitution on the structural, magnetic, and magnetocaloric properties of HoCrO3

    Science.gov (United States)

    Yin, Shiqi; Zhong, Wei; Guild, Curtis J.; Shi, Jianhang; Suib, Steven L.; Cótica, Luiz Fernando; Jain, Menka

    2018-02-01

    Rare-earth chromites are a new type of magnetoelectric multiferroics. In this work, a Ho0.33Gd0.67CrO3 powder sample was synthesized via a citrate route, and the structural properties were characterized by X-ray diffraction, scanning electron microscopy, and the Raman technique. The UV-Visible optical absorbance spectra were also measured in the wavelength range of 200-800 nm. The valence state of Cr was found to be purely 3+ according to the X-ray photoelectron spectroscopy. The temperature-dependent dielectric constant and loss tangent data measured between the frequencies of 1 kHz and 1 MHz show no anomalies around the magnetic transition temperature of the material. The dc magnetization measurements show that the ordering temperature of Cr3+ ( TNC r) is 155 K for Ho0.33Gd0.67CrO3, which is larger than 140 K for HoCrO3. The positive slope of the Arrott plots from 0 T to 7 T reveals that the antiferromagnetic-paramagnetic phase transition is second-order in nature. At a field of 7 T, the Ho0.33Gd0.67CrO3 sample showed a giant magnetocaloric entropy change, -ΔS, of ˜23.3 J/kg K at 5 K, and a refrigeration capacity of ˜481.2 J/kg, which are much higher than those of pure bulk HoCrO3. This renders this material prospective for magnetic refrigeration in the low temperature (<30 K) range.

  7. Enhanced refrigerant capacity in Gd-Al-Co microwires with a biphase nanocrystalline/amorphous structure

    International Nuclear Information System (INIS)

    Shen, H. X.; Xing, D. W.; Liu, Y. F.; Sun, J. F.; Sánchez Llamazares, J. L.; Sánchez-Valdés, C. F.; Belliveau, H.; Srikanth, H.; Phan, M. H.; Wang, H.; Qin, F. X.

    2016-01-01

    A class of biphase nanocrystalline/amorphous Gd (50+5x) Al (30−5x) Co 20 (x = 0, 1, 2) microwires fabricated directly by melt-extraction is reported. High resolution transmission electron microscopy and Fourier function transform based analysis indicate the presence of a volume fraction (∼20%) of ∼10 nm sized nanocrystallities uniformly embedded in an amorphous matrix. The microwires possess excellent magnetocaloric properties, with large values of the isothermal entropy change (−ΔS M  ∼ 9.7 J kg −1 K −1 ), the adiabatic temperature change (ΔT ad  ∼ 5.2 K), and the refrigerant capacity (RC ∼ 654 J kg −1 ) for a field change of 5 T. The addition of Gd significantly alters T C while preserving large values of the ΔS M and RC. The nanocrystallites allow for enhanced RC as well as a broader operating temperature span of a magnetic bed for energy-efficient magnetic refrigeration.

  8. Enhanced refrigerant capacity in Gd-Al-Co microwires with a biphase nanocrystalline/amorphous structure

    Energy Technology Data Exchange (ETDEWEB)

    Shen, H. X. [School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001 (China); Department of Physics, University of South Florida, Tampa, Florida 33620 (United States); Xing, D. W.; Liu, Y. F.; Sun, J. F. [School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001 (China); Sánchez Llamazares, J. L. [Instituto Potosino de Investigación Científica y Tecnológica A.C., Camino a la Presa San José 2055 Col. Lomas 4a, San Luis Potosí, S.L.P. 78216 (Mexico); Sánchez-Valdés, C. F. [Centro de Nanociencias y Nanotecnología, Universidad Nacional Autónoma de México, AP 14, Ensenada 22860, Baja California (Mexico); Belliveau, H.; Srikanth, H.; Phan, M. H., E-mail: phanm@usf.edu [Department of Physics, University of South Florida, Tampa, Florida 33620 (United States); Wang, H.; Qin, F. X. [Institute for Composites Science and Innovation (InCSI), College of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China)

    2016-02-29

    A class of biphase nanocrystalline/amorphous Gd{sub (50+5x)}Al{sub (30−5x)}Co{sub 20} (x = 0, 1, 2) microwires fabricated directly by melt-extraction is reported. High resolution transmission electron microscopy and Fourier function transform based analysis indicate the presence of a volume fraction (∼20%) of ∼10 nm sized nanocrystallities uniformly embedded in an amorphous matrix. The microwires possess excellent magnetocaloric properties, with large values of the isothermal entropy change (−ΔS{sub M} ∼ 9.7 J kg{sup −1} K{sup −1}), the adiabatic temperature change (ΔT{sub ad} ∼ 5.2 K), and the refrigerant capacity (RC ∼ 654 J kg{sup −1}) for a field change of 5 T. The addition of Gd significantly alters T{sub C} while preserving large values of the ΔS{sub M} and RC. The nanocrystallites allow for enhanced RC as well as a broader operating temperature span of a magnetic bed for energy-efficient magnetic refrigeration.

  9. Hydrothermal syntheses and crystal structure of NH

    International Nuclear Information System (INIS)

    Kang, Z. J.; Wang, Y. X.; You, F. T.; Lin, J. H.

    2001-01-01

    Ammonium rare earth fluorides NH(sub 4)Ln(sub 3)F(sub 10) (Ln=Dy, Ho, Y, Er, Tm) were synthesized by a hydrothermal method. Two polymorphs, of the hexagonal(beta)-KYb(sub 3)F(sub 10) and the cubic(gamma)-KYb(sub 3)F(sub 10) structure types, were formed under hydrothermal conditions for most of the rare earth fluorides except NH(sub 4)Dy(sub 3)F(sub 10), for which only the cubic -phase was obtained. The crystal structures of MLn(sub 3)F(sub 10) (M=alkaline metal, NH(sup+4) and Ln=rare earth) show a strong correlation to the ratio of ionic radii (R(sub M)/R(sub Ln)), which has been expressed in a structure phase diagram of the ionic radii of univalent and rare earth cations

  10. The Crystal Structures of Potentially Tautomeric Compounds

    Science.gov (United States)

    Furmanova, Nina G.

    1981-08-01

    Data on the structures of potentially proto-, metallo-, and carbono-tropic compounds, obtained mainly by X-ray diffraction, are surveyed. The results of neutron and electron diffraction studies have also been partly used. It is shown that a characteristic feature of all the systems considered is the formation of hydrogen or secondary bonds ensuring the contribution of both possible tautomeric forms to the structure. Systematic consideration of the experimental data leads to the conclusion that there is a close relation between the crystal structure and the dynamic behaviour of the molecules in solution and that secondary and hydrogen bonds play a significant role in the tautomeric transition. The bibliography includes 152 references.

  11. Crystal structure of sodium dihydrogen arsenate

    Directory of Open Access Journals (Sweden)

    Joseph Ring

    2017-10-01

    Full Text Available Single crystals of the title compound, Na(H2AsO4, were obtained by partial neutralization of arsenic acid with sodium hydroxide in aqueous solution. The crystal structure of Na(H2AsO4 is isotypic with the phosphate analogue and the asymmetric unit consists of two sodium cations and two tetrahedral H2AsO4− anions. Each of the sodium cations is surrounded by six O atoms of five H2AsO4− groups, defining distorted octahedral coordination spheres. In the extended structure, the sodium cations and dihydrogen arsenate anions are arranged in the form of layers lying parallel to (010. Strong hydrogen bonds [range of O...O distances 2.500 (3–2.643 (3 Å] between adjacent H2AsO4− anions are observed within and perpendicular to the layers. The isotypic structure of Na(H2PO4 is comparatively discussed.

  12. Effect of temperature on optical spectra and relaxation dynamics of Sm{sup 3+} in Gd{sub 3}Ga{sub 5}O{sub 12} single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Lisiecki, Radosław, E-mail: R.Lisiecki@int.pan.wroc.pl [Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Okolna 2, 50-422 Wrocław (Poland); Ryba-Romanowski, Witold; Solarz, Piotr; Strzęp, Adam [Institute of Low Temperature and Structure Research, Polish Academy of Sciences, Okolna 2, 50-422 Wrocław (Poland); Berkowski, Marek [Institute of Physics, Polish Academy of Sciences, Al. Lotnikow 32/46, 02-668 Warsaw (Poland)

    2014-01-05

    Highlights: • Influence of temperature on optical properties of the Gd{sub 3}Ga{sub 5}O{sub 12}:Sm single crystals. • Analysis of absorption and emission spectra as well as luminescence lifetimes. • Estimation of energies of crystal field components of Sm{sup 3+} in the Gd{sub 3}Ga{sub 5}O{sub 12} crystal. • Study on energy transfer phenomena using the classical Inokuti–Hirayama model. -- Abstract: Single crystals of Gd{sub 3}Ga{sub 5}O{sub 12} (GGG) doped with 2 at.% and 10 at.% of Sm{sup 3+} were fabricated by the Czochralski method. Optical absorption and emission spectra as well as luminescence decay curves for these crystals were recorded at different temperatures ranging from 5 K to 300 K. The energies of the crystal field sublevels of selected multiplets were determined based on optical spectra recorded at T = 5 K. It has been found that widths of spectral lines related to transitions between individual crystal field levels of multiplets involved increase by factors of 5–7 when the sample temperature grows from 5 K to 300 K. In contrast to this the positions of spectral lines appear to be independent of temperature. Temperature dependence of the {sup 4}G{sub 5/2} luminescence lifetime was determined for both concentrations of samarium. Luminescence decay curves follow a single-exponential time dependence when Sm{sup 3+} concentration amounts to 2 at.% but a non-exponential decay kinetic and efficient quenching process were observed in highly-doped sample. The Inokuti–Hirayama classical energy transfer model was utilized successfully to account for time dependence of an experimental decay curves recorded for GGG:10 at.% Sm crystal.

  13. Elasticity of some mantle crystal structures. II.

    Science.gov (United States)

    Wang, H.; Simmons, G.

    1973-01-01

    The single-crystal elastic constants are determined as a function of pressure and temperature for rutile structure germanium dioxide (GeO2). The data are qualitatively similar to those of rutile TiO2 measured by Manghnani (1969). The compressibility in the c direction is less than one-half that in the a direction, the pressure derivative of the shear constant is negative, and the pressure derivative of the bulk modulus has a relatively high value of about 6.2. According to an elastic strain energy theory, the negative shear modulus derivative implies that the kinetic barrier to diffusion decreases with increasing pressure.

  14. Pr:Ca1-xRxF2+x (R=Y or Gd) crystals: Modulated blue, orange and red emission spectra with the proportion of R3+ ions

    Science.gov (United States)

    Yu, Hao; Qian, Xiaobo; Guo, Linyang; Jiang, Dapeng; Wu, Qinghui; Tang, Fei; Su, Liangbi; Ju, Qiangwen; Wang, Jingya; Xu, Jun

    2018-04-01

    The spectroscopic properties of 0.6at.%:Pr:Ca1-xRxF2+x (R = Y, Gd; x = 0,0.006, 0.012, 0.03, 0.06) crystals were investigated and compared. The XRD tests were conducted and the cell dimensions of the crystals were calculated. Room temperature absorption spectra have been registered and analyzed. The emission spectra and decay curves of the crystals were obtained at room temperature. Increasing the proportion of the lattice regulators of Y3+ or Gd3+ ions could significantly enhance the luminescence intensity of all visible emission bands with different ratios. Particularly, the emission intensity ratio of orange to red increased from 0.15 to 1.9 in Pr:Ca1-xYxF2+x crystals and to 1.02 in Pr:Ca1-xGdxF2+x crystals, respectively. Furthermore, Pr:Ca1-xGdxF2+x crystals have substantially strong emission at orange and red region of 580-660 nm, comparable with blue light at 482 nm. The quantum efficiency of the crystals increased rapidly with the increment of R3+ concentration, and finally tend to be 100%.

  15. Judd–Ofelt analysis and transition probabilities of Er{sup 3+} doped KY{sub 1−x−y}Gd{sub x}Lu{sub y}(WO{sub 4}){sub 2} crystals

    Energy Technology Data Exchange (ETDEWEB)

    Martínez de Mendívil, Jon, E-mail: jon.martinez@uam.es [Departamento de Física de Materiales, Universidad Autónoma de Madrid, 28049 Madrid (Spain); Lifante, Ginés [Departamento de Física de Materiales, Universidad Autónoma de Madrid, 28049 Madrid (Spain); Pujol, Maria Cinta; Aguiló, Magdalena; Díaz, Francesc [Física i Cristalografia de Materials i Nanomaterials (FiCMA-FiCNA), Universitat Rovira i Virgili, Tarragona (Spain); Cantelar, Eugenio [Departamento de Física de Materiales, Universidad Autónoma de Madrid, 28049 Madrid (Spain)

    2015-09-15

    In this work the transition probabilities, radiative lifetimes and branching ratios of Er{sup 3+} ions in KY{sub 1−x−y}Gd{sub x}Lu{sub y}(WO{sub 4}){sub 2} crystals have been determined. With this aim, Er{sup 3+} doped KY{sub 1−x−y}Gd{sub x}Lu{sub y}(WO{sub 4}){sub 2} crystals have been grown by means of the high temperature Top-Seeded Solution Growth. A spectroscopic analysis of Er{sup 3+} ions in this crystal has been performed following anisotropic Judd–Ofelt analysis to obtain basic spectroscopic properties. A quantum efficiency over 97% has been determined for the {sup 4}I{sub 13/2}→{sup 4}I{sub 15/2} transition, indicating that this material is adequate for the development of lasers and amplifiers working in the third telecommunication window. - Highlights: • Er{sub 0.01}:KY{sub 1−x−y}Gd{sub x}Lu{sub y}(WO{sub 4}){sub 2} crystals have been grown. • Anisotropic Judd Ofelt analysis has been carried out. • Optical transition probabilities and branching ratios have been calculated. • Radiative and non-radiative lifetimes have been obtained.

  16. Preparation and crystal structure of the Er1Si2-x(vacancy)x compound, derivative of the AlB2 type structure

    International Nuclear Information System (INIS)

    Ghetta, V.; Houssay, E.; Rouault, A.; Madar, R.; Lambert, B.

    1989-01-01

    The rare earth silicides are of great interest in applications to semiconductor technolgy and form the subject of studies aiming at a better understanding of their physical properties in relation with their structure and composition. A systematic study of the RSi 2-x compounds, which crystallize in three main structure types ThSi 2 , GdSi 2 , AlB 2 led us to find an orthorhombic superstructure of the hexagonal ErSi 2-x (AlB 2 -type) structure. This superstructure is caused by a particular arrangement of the vacancies in the silicon sub-lattice [fr

  17. Crystal growth and optical properties of Gd admixed Ce-doped Lu.sub.2./sub.Si.sub.2./sub.O.sub.7./sub. single crystals

    Czech Academy of Sciences Publication Activity Database

    Horiai, T.; Kurosawa, S.; Murakami, R.; Yamaji, A.; Shoji, Y.; Ohashi, Y.; Pejchal, Jan; Kamada, K.; Yokota, Y.; Yoshikawa, A.

    2017-01-01

    Roč. 468, Jun (2017), s. 391-394 ISSN 0022-0248 Grant - others:AV ČR(CZ) JSPS-17-18 Program:Bilaterální spolupráce Institutional support: RVO:68378271 Keywords : growth from melt * seed crystals * single crystal growth * oxides * scintillator materials Subject RIV: BM - Solid Matter Physics ; Magnetism OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.) Impact factor: 1.751, year: 2016

  18. Electronic structure of R Sb (R =Y , Ce, Gd, Dy, Ho, Tm, Lu) studied by angle-resolved photoemission spectroscopy

    Science.gov (United States)

    Wu, Yun; Lee, Yongbin; Kong, Tai; Mou, Daixiang; Jiang, Rui; Huang, Lunan; Bud'ko, S. L.; Canfield, P. C.; Kaminski, Adam

    2017-07-01

    We use high-resolution angle-resolved photoemission spectroscopy (ARPES) and electronic structure calculations to study the electronic properties of rare-earth monoantimonides RSb (R = Y, Ce, Gd, Dy, Ho, Tm, Lu). The experimentally measured Fermi surface (FS) of RSb consists of at least two concentric hole pockets at the Γ point and two intersecting electron pockets at the X point. These data agree relatively well with the electronic structure calculations. Detailed photon energy dependence measurements using both synchrotron and laser ARPES systems indicate that there is at least one Fermi surface sheet with strong three-dimensionality centered at the Γ point. Due to the "lanthanide contraction", the unit cell of different rare-earth monoantimonides shrinks when changing the rare-earth ion from CeSb to LuSb. This results in the differences in the chemical potentials in these compounds, which are demonstrated by both ARPES measurements and electronic structure calculations. Interestingly, in CeSb, the intersecting electron pockets at the X point seem to be touching the valence bands, forming a fourfold-degenerate Dirac-like feature. On the other hand, the remaining rare-earth monoantimonides show significant gaps between the upper and lower bands at the X point. Furthermore, similar to the previously reported results of LaBi, a Dirac-like structure was observed at the Γ point in YSb, CeSb, and GdSb, compounds showing relatively high magnetoresistance. This Dirac-like structure may contribute to the unusually large magnetoresistance in these compounds.

  19. Optical and scintillation properties of Sr7%:Ce15%:GdF.sub.3./sub. single crystal

    Czech Academy of Sciences Publication Activity Database

    Fukabori, A.; Kamada, K.; Yanagida, T.; Chani, V.; Aoki, K.; Yokota, Y.; Maeo, S.; Nikl, Martin; Yoshikawa, A.

    2011-01-01

    Roč. 318, č. 1 (2011), s. 1175-1178 ISSN 0022-0248. [International Conference on Crystal Growth (ICCG16) /16./ and International Conference on Vapor Growth and Epitaxy (ICVGE14) /14./. Beijing, 08.08.2010-13.08.2010] Institutional research plan: CEZ:AV0Z10100521 Keywords : radiation * inorganic compounds * scintillator materials * scintillators Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.726, year: 2011

  20. Temperature dependent spin structures in Hexaferrite crystal

    Energy Technology Data Exchange (ETDEWEB)

    Chao, Y.C. [Center for Condensed Matter Sciences, National Taiwan University, Taipei 106, Taiwan (China); Lin, J.G., E-mail: jglin@ntu.edu.tw [Center for Condensed Matter Sciences, National Taiwan University, Taipei 106, Taiwan (China); Chun, S.H.; Kim, K.H. [Department of Physics and Astronomy, Seoul National University, Seoul 151-747 (Korea, Republic of)

    2016-01-01

    In this work, the Hexaferrite Ba{sub 0.5}Sr{sub 1.5}Zn{sub 2}Fe{sub 12}O{sub 22} (BSZFO) is studied due to its interesting characteristics of long-wavelength spin structure. Ferromagnetic resonance (FMR) is used to probe the magnetic states of BSZFO single crystal and its temperature dependence behavior is analyzed by decomposing the multiple lines of FMR spectra into various phases. Distinguished phase transition is observed at 110 K for one line, which is assigned to the ferro(ferri)-magnetic transition from non-collinear to collinear spin state. - Highlights: • For the first time Ferromagnetic Resonance is used to probe the local magnetic structure of Ba{sub 0.5}Sr{sub 1.5}Zn{sub 2}Fe{sub 12}O{sub 22.} • The multiphases in the single crystal is identified, which provides important information toward its future application for the magnetoelectric devices.

  1. The Crystal Structures of Two Novel Cadmium-Picolinic Acid ...

    African Journals Online (AJOL)

    The crystal structures of two novel cadmium-picolinic acid complexes grown in aqueous solutions at selected pH values are reported. The structures are compared to expected solution species under the same conditions. The crystal structure of complex 1 exhibits a seven coordinate structure which contains a protonated ...

  2. Crystal Structure of Human Nicotinamide Riboside Kinase

    Energy Technology Data Exchange (ETDEWEB)

    Khan,J.; Xiang, S.; Tong, L.

    2007-01-01

    Nicotinamide riboside kinase (NRK) has an important role in the biosynthesis of NAD{sup +} as well as the activation of tiazofurin and other NR analogs for anticancer therapy. NRK belongs to the deoxynucleoside kinase and nucleoside monophosphate (NMP) kinase superfamily, although the degree of sequence conservation is very low. We report here the crystal structures of human NRK1 in a binary complex with the reaction product nicotinamide mononucleotide (NMN) at 1.5 {angstrom} resolution and in a ternary complex with ADP and tiazofurin at 2.7 {angstrom} resolution. The active site is located in a groove between the central parallel {beta} sheet core and the LID and NMP-binding domains. The hydroxyl groups on the ribose of NR are recognized by Asp56 and Arg129, and Asp36 is the general base of the enzyme. Mutation of residues in the active site can abolish the catalytic activity of the enzyme, confirming the structural observations.

  3. Crystal structure of human nicotinamide riboside kinase.

    Science.gov (United States)

    Khan, Javed A; Xiang, Song; Tong, Liang

    2007-08-01

    Nicotinamide riboside kinase (NRK) has an important role in the biosynthesis of NAD(+) as well as the activation of tiazofurin and other NR analogs for anticancer therapy. NRK belongs to the deoxynucleoside kinase and nucleoside monophosphate (NMP) kinase superfamily, although the degree of sequence conservation is very low. We report here the crystal structures of human NRK1 in a binary complex with the reaction product nicotinamide mononucleotide (NMN) at 1.5 A resolution and in a ternary complex with ADP and tiazofurin at 2.7 A resolution. The active site is located in a groove between the central parallel beta sheet core and the LID and NMP-binding domains. The hydroxyl groups on the ribose of NR are recognized by Asp56 and Arg129, and Asp36 is the general base of the enzyme. Mutation of residues in the active site can abolish the catalytic activity of the enzyme, confirming the structural observations.

  4. Structural Transition and Enhanced Ferromagnetic Properties of La, Nd, Gd, and Dy-Doped BiFeO3 Ceramics

    Science.gov (United States)

    Kumar, Ashwini; Varshney, Dinesh

    2015-11-01

    The structural, electrical, and magnetic properties of rare-earth-doped Bi0.8 RE0.2FeO3 ceramics (rare-earth (RE) = La, Nd, Gd, and Dy) synthesized by solid-state reaction are reported and discussed. The x-ray diffraction (XRD) patterns of Bi0.8La0.2FeO3 and Bi0.8Nd0.2FeO3 were indexed to rhombohedral ( R3 c) and triclinic ( P1) structures, respectively. Rietveld refinement of the XRD pattern of Bi0.8Dy0.2FeO3 confirmed its biphasic nature ( Pnma + R3 c space groups) whereas for Bi0.8Gd0.2FeO3 the orthorhombic phase with Pna21 symmetry made a major contribution, with minor contributions from the orthorhombic ( Pnma) and rhombohedral ( R3 c) phases. Raman spectroscopy revealed changes in BiFeO3 mode positions, in addition to structural changes, on RE ion substitution. The effect of RE ion substitution on dielectric constant and loss tangent were studied at room temperature in a wide range of frequency, 50 Hz-1 MHz. Room temperature magnetization-magnetic field ( M- H) measurements indicated that magnetization increased with increasing structural distortion and with partial destruction of the spin cycloid as a result of doping of BiFeO3 ceramics with rare earth ions. These compounds, with improved remnant magnetization and coercive field, are suitable for use in spin-based electronic devices.

  5. Effect of Gd{sup 3+} substitution on structural, magnetic, dielectric and optical properties of nanocrystalline CoFe{sub 2}O{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Joshi, Seema [Department of Physics and Materials Science and Engineering, Jaypee Institute of Information Technology, Noida 201307 (India); Kumar, Manoj, E-mail: mkumar.phy@gmail.com [Department of Physics and Materials Science and Engineering, Jaypee Institute of Information Technology, Noida 201307 (India); Chhoker, Sandeep [Department of Physics and Materials Science and Engineering, Jaypee Institute of Information Technology, Noida 201307 (India); Kumar, Arun; Singh, Mahavir [Department of Physics, Himachal Pradesh University, Shimla 5 (India)

    2017-03-15

    Nanoparticles of CoGd{sub x}Fe{sub 2−x}O{sub 4} with x=0.0, 0.03, 0.05, 0.07, 0.10 and 0.15 were synthesized by co-precipitation method. Gd{sup 3+} substitution effect on different properties of nanocrystalline CoFe{sub 2}O{sub 4} has been studied. X-ray diffraction and Raman spectroscopy confirmed the formation of single phase cubic mixed spinel structure. Cation distribution has been proposed from Rietveld refined data. Mössbauer spectra at room temperature showed two ferrimagnetic Zeeman sextets with one superparamagnetic doublet. Mössbauer parameters suggested that Gd{sup 3+} ions occupy the octahedral site in CoFe{sub 2}O{sub 4}. Room temperature magnetic measurements exhibited that the saturation magnetization decreased from 91 emu/gm to 54 emu/gm for x=0.0 to 0.15 samples. The coercivity decreased from 1120 Oe to 340 Oe for x=0.0 to 0.07 samples and increased from 400 Oe to 590 Oe for x=0.10 and 0.15 samples, respectively. Raman analysis showed that the degree of inversion with Gd{sup 3+} substitution supporting the variation of coercivity. Electron spin resonance spectra revealed the dominancy of superexchange interactions in these samples. Optical band gap measurement suggested that all samples are indirect band gap materials and band gap has been decreased with Gd{sup 3+} substitution. Both dielectric constant and dielectric loss is found to decrease because of the decrease in hopping rate with the Gd{sup 3+} substitution for Fe{sup 3+} at the octahedral sites. Low dielectric loss suggested the applicability of Gd{sup 3+} doped CoFe{sub 2}O{sub 4} nanoparticles for high frequency microwave device applications. - Highlights: • Gd{sup 3+} ions were successfully added in to the spinel lattice of CoFe{sub 2}O{sub 4}. • Magnetic hysteresis loss is influenced by Gd{sup 3+} doping. • All doped samples exhibit normal dielectric dispersion behaviour of spinel ferrites. • UV–vis diffuse spectroscopy concludes band gap is reduced by Gd{sup 3+} doping.

  6. Dual-wavelength mid-infrared CW and Q-switched laser in diode end-pumped Tm,Ho:GdYTaO4 crystal

    Science.gov (United States)

    Wang, Beibei; Gao, Congcong; Dou, Renqin; Nie, Hongkun; Sun, Guihua; Liu, Wenpeng; Yu, Haijuan; Wang, Guoju; Zhang, Qingli; Lin, Xuechun; He, Jingliang; Wang, Wenjun; Zhang, Bingyuan

    2018-02-01

    Dual-wavelength continuous-wave and Q-switched lasers are demonstrated in a Tm,Ho:GdYTaO4 crystal under 790 nm laser diode end pumping for the first time to the best of our knowledge. The laser operates with a dual wavelength at 1949.677 nm and 2070 nm for continuous-wave with a spacing of about 120 nm. The maximum output power is 0.332 W with a pump power of 3 W. By using graphene as the saturable absorber, a passively Q-switched operation is performed with a dual-wavelength at 1950.323 nm and 2068.064 nm with a wavelength interval of about 118 nm. The maximum average output power of the Q-switched laser goes up to 200 mW with a minimum pulse duration of 1.2 µs and a maximum repetition rate of 34.72 kHz.

  7. Crystal structure of strontium dinickel iron orthophosphate

    Directory of Open Access Journals (Sweden)

    Said Ouaatta

    2015-10-01

    Full Text Available The title compound, SrNi2Fe(PO43, synthesized by solid-state reaction, crystallizes in an ordered variant of the α-CrPO4 structure. In the asymmetric unit, two O atoms are in general positions, whereas all others atoms are in special positions of the space group Imma: the Sr cation and one P atom occupy the Wyckoff position 4e (mm2, Fe is on 4b (2/m, Ni and the other P atom are on 8g (2, one O atom is on 8h (m and the other on 8i (m. The three-dimensional framework of the crystal structure is built up by [PO4] tetrahedra, [FeO6] octahedra and [Ni2O10] dimers of edge-sharing octahedra, linked through common corners or edges. This structure comprises two types of layers stacked alternately along the [100] direction. The first layer is formed by edge-sharing octahedra ([Ni2O10] dimer linked to [PO4] tetrahedra via common edges while the second layer is built up from a strontium row followed by infinite chains of alternating [PO4] tetrahedra and FeO6 octahedra sharing apices. The layers are held together through vertices of [PO4] tetrahedra and [FeO6] octahedra, leading to the appearance of two types of tunnels parallel to the a- and b-axis directions in which the Sr cations are located. Each Sr cation is surrounded by eight O atoms.

  8. Crystal structures of five 6-mercaptopurine derivatives

    Directory of Open Access Journals (Sweden)

    Lígia R. Gomes

    2016-03-01

    Full Text Available The crystal structures of five 6-mercaptopurine derivatives, viz. 2-[(9-acetyl-9H-purin-6-ylsulfanyl]-1-(3-methoxyphenylethan-1-one (1, C16H14N4O3S, 2-[(9-acetyl-9H-purin-6-ylsulfanyl]-1-(4-methoxyphenylethan-1-one (2, C16H14N4O3S, 2-[(9-acetyl-9H-purin-6-ylsulfanyl]-1-(4-chlorophenylethan-1-one (3, C15H11ClN4O2S, 2-[(9-acetyl-9H-purin-6-ylsulfanyl]-1-(4-bromophenylethan-1-one (4, C15H11BrN4O2S, and 1-(3-methoxyphenyl-2-[(9H-purin-6-ylsulfanyl]ethan-1-one (5, C14H12N4O2S. Compounds (2, (3 and (4 are isomorphous and accordingly their molecular and supramolecular structures are similar. An analysis of the dihedral angles between the purine and exocyclic phenyl rings show that the molecules of (1 and (5 are essentially planar but that in the case of the three isomorphous compounds (2, (3 and (4, these rings are twisted by a dihedral angle of approximately 38°. With the exception of (1 all molecules are linked by weak C—H...O hydrogen bonds in their crystals. There is π–π stacking in all compounds. A Cambridge Structural Database search revealed the existence of 11 deposited compounds containing the 1-phenyl-2-sulfanylethanone scaffold; of these, only eight have a cyclic ring as substituent, the majority of these being heterocycles.

  9. Structural perfection and residual electric resistance of tungsten single crystals

    International Nuclear Information System (INIS)

    Tagirova, D.M.; Dyakina, V.P.; Startsev, V.E.; Esin, V.O.

    1997-01-01

    A study was made into residual relative resistance (RRR) and structural perfection (SP) of tungsten single crystals, grown by electron beam zone melting using seeding crystals of several orientations, namely, , , , . The single crystals were of 99.98 and 99.9995 wt.% purity. The RRR value is found to depend on crystallographic orientation of an axis of crystal growth and to correlate with SP. Single crystals of different purity are differ in the nature of orientational dependences. It is shown that the correlation between RRR and SP of crystals is mainly due to conduction electron scattering by subgrain boundaries (internal size effect)

  10. Niobium hyperfine structure in crystal calcium tungstate

    Science.gov (United States)

    Tseng, D. L.; Kikuchi, C.

    1972-01-01

    A study of the niobium hyperfine structure in single crystal calcium tungstate was made by the combination of the technique of electron paramagnetic resonance and electron nuclear double resonance (EPR/ENDOR). The microwave frequency was about 9.4 GHz and the radio frequency from 20MHz to 70 MHz. The rare earth ions Nd(3+), U(3+), or Tm(3+) were added as the charge compensator for Nb(5+). To create niobium paramagnetic centers, the sample was irradiated at 77 deg K with a 10 thousand curie Co-60 gamma source for 1 to 2 hours at a dose rate of 200 K rads per hour and then transferred quickly into the cavity. In a general direction of magnetic field, the spectra showed 4 sets of 10 main lines corresponding to 4 nonequivalent sites of niobium with I = 9/2. These 4 sets of lines coalesced into 2 sets of 10 in the ab-plane and into a single set of 10 along the c-axis. This symmetry suggested that the tungsten ions are substituted by the niobium ions in the crystal.

  11. Tailoring the Crystal Structure Toward Optimal Super Conductors

    Science.gov (United States)

    2016-06-23

    AFRL-AFOSR-VA-TR-2016-0210 TAILORING THE CRYSTAL STRUCTURE TOWARD OPTIMAL SUPERCONDUCTORS Emilia Morosan WILLIAM MARSH RICE UNIV HOUSTON TX Final...TAILORING THE CRYSTAL STRUCTURE TOWARD OPTIMAL SUPERCONDUCTORS 5a. CONTRACT NUMBER FA9550-11-1-0023 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 6...Form 298 Back (Rev. 8/98) DISTRIBUTION A: Distribution approved for public release. TAILORING THE CRYSTAL STRUCTURE TOWARD OPTIMAL SUPERCONDUCTORS

  12. Autoclave growth, magnetic, and optical properties of GdB6 nanowires

    Science.gov (United States)

    Han, Wei; Wang, Zhen; Li, Qidong; Liu, Huatao; Fan, Qinghua; Dong, Youzhong; Kuang, Quan; Zhao, Yanming

    2017-12-01

    High-quality single crystalline gadolinium hexaboride (GdB6) nanowires have been successfully prepared at very low temperatures of 200-240 °C by a high pressure solid state (HPSS) method in an autoclave with a new chemical reaction route, where Gd, H3BO3, Mg and I2 were used as raw materials. The crystal structure, morphology, valence, magnetic and optical absorption properties were investigated using XRD, FESEM, HRTEM, XPS, SQUID magnetometry and optical measurements. HRTEM images and SAED patterns reveal that the GdB6 nanowires are single crystalline with a preferred growth direction along [001]. The XPS spectrum suggests that the valence of Gd ion in GdB6 is trivalent. The effective magnetic momentum per Gd3+ in GdB6 is about 6.26 μB. The optical properties exhibit weak absorption in the visible light range, but relatively strong absorbance in the NIR and UV range. Low work function and high NIR absorption can make GdB6 nanowires a potential solar radiation shielding material for solar cells or other NIR blocking applications.

  13. Investigation of Ce-doped Gd{sub 2}Si{sub 2}O{sub 7} as a scintillator material

    Energy Technology Data Exchange (ETDEWEB)

    Kawamura, Sohan [Hokkaido University, N13W8, Kita-ku, Sapporo 060-8628 (Japan)], E-mail: k-souhan@eng.hokudai.ac.jp; Kaneko, Junichi H.; Higuchi, Mikio; Fujita, Fumiyuki; Homma, Akira; Haruna, Jun; Saeki, Shohei [Hokkaido University, N13W8, Kita-ku, Sapporo 060-8628 (Japan); Kurashige, Kazuhisa; Ishibashi, Hiroyuki [Hitachi Chemical Co. Ltd., 1380-1 Tarazaki, Hitachinaka-shi 305-0047 (Japan); Furusaka, Michihiro [Hokkaido University, N13W8, Kita-ku, Sapporo 060-8628 (Japan)

    2007-12-21

    As a novel scintillation material, the use of Ce-doped Gd{sub 2}Si{sub 2}O{sub 7} was investigated. In fact, (Gd{sub 0.9}Ce{sub 0.1}){sub 2}Si{sub 2}O{sub 7} powder showed about 1.2 times greater light output than Gd{sub 2}SiO{sub 5} (GSO) single crystals for alpha particles of {sup 241}Am. Furthermore, a fast decay constant of 52 ns was obtained for alpha-particles of {sup 241}Am. Relations between the Ce concentration, crystal structure, and luminescence characteristics were also elucidated. Results of these studies show that heavy Ce doping alters the Gd{sub 2}Si{sub 2}O{sub 7} crystal structure and that the luminescence intensity is dependent not on Ce concentration, but on the triclinic structure formed by heavy Ce doping.

  14. Crystal structure of a snake venom cardiotoxin

    International Nuclear Information System (INIS)

    Rees, B.; Samama, J.P.; Thierry, J.C.; Gilibert, M.; Fischer, J.; Schweitz, H.; Lazdunski, M.; Moras, D.

    1987-01-01

    Cardiotoxin V/sup II/4 from Naja mossambica crystallizes in space group P6 1 (a = b = 73.9 A; c = 59.0 A) with two molecules of toxin (molecular mass = 6715 Da) in the asymmetric unit. The structure was solved by using a combination of multiple isomorphous replacement and density modification methods. Model building and least-squares refinement led to an agreement factor of 27% for a data set to 3-A resolution prior to any inclusion of solvent molecules. The topology of the molecule is similar to that found in short and long snake neurotoxins, which block the nicotinic acetylcholine receptor. Major differences occur in the conformation of the central loop, resulting in a change in the concavity of the molecule. Hydrophobic residues are clustered in two distinct areas. The existence of stable dimeric entities in the crystalline state, with the formation of a six-stranded antiparallel β sheet, may be functionally relevant

  15. New Tricks of the Trade for Crystal Structure Refinement.

    Science.gov (United States)

    Li, Jinjin; Abramov, Yuriy A; Doherty, Michael F

    2017-07-26

    Accurate crystal structures and their experimental uncertainties, determined by X-ray diffraction/neutron diffraction techniques, are vital for crystal engineering studies, such as polymorph stability and crystal morphology calculations. Because of differences in crystal growth and data measurement conditions, crystallographic databases often contain multiple entries of varying quality of the same compound. The choice of the most reliable and best quality crystal structure from many very similar structures remains an unresolved problem, especially for nonexperts. In addition, while crystallographers can make use of some professional software (i.e., Materials Studio ) for structure refinement, noncrystallographers may not have access to it. In the present paper, we propose a simple method to study the sensitivity of the crystal lattice energy to changes in the structural parameters, which creates a diagnostic tool to test the quality of crystal structure files and to improve the low-quality structures based on lattice energy distribution. Thus, noncrystallographers could take the proposed idea and program/optimize crystal structure by themselves. They can have their in-house program to determine the reliability of the selected crystal data and then use the best quality data or carry out structural optimization for low-quality data. The proposed method will benefit a broad cross-section of scientific researchers, especially those in solid-state and physical chemistry.

  16. Isomorph invariance of the structure and dynamics of classical crystals

    DEFF Research Database (Denmark)

    Albrechtsen, Dan; Olsen, Andreas Elmerdahl; Pedersen, Ulf Rørbæk

    2014-01-01

    This paper shows by computer simulations that some crystalline systems have curves in their thermodynamic phase diagrams, so-called isomorphs, along which structure and dynamics in reduced units are invariant to a good approximation. The crystals are studied in a classical-mechanical framework......, which is generally a good description except significantly below melting. The existence of isomorphs for crystals is validated by simulations of particles interacting via the Lennard-Jones pair potential arranged into a face-centered cubic (fcc) crystalline structure; the slow vacancy-jump dynamics...... of a defective fcc crystal is also shown to be isomorph invariant. In contrast, a NaCl crystal model does not exhibit isomorph invariances. Other systems simulated, though in less detail, are the Wahnström binary Lennard-Jones crystal with the MgZn2 Laves crystal structure, monatomic fcc crystals of particles...

  17. Optical emission, shock-induced opacity, temperatures, and melting of Gd3Ga5O12 single crystals shock-compressed from 41 to 290 GPa

    Science.gov (United States)

    Zhou, Xianming; Nellis, William J.; Li, Jiabo; Li, Jun; Zhao, Wanguang; Liu, Xun; Cao, Xiuxia; Liu, Qiancheng; Xue, Tao; Wu, Qiang; Mashimo, T.

    2015-08-01

    Strong oxides at high shock pressures have broad crossovers from elastic solids at ambient to failure by plastic deformation, to heterogeneous deformation to weak solids, to fluid-like solids that equilibrate thermally in a few ns, to melting and, at sufficiently high shock pressures and temperatures, to metallic fluid oxides. This sequence of crossovers in single-crystal cubic Gd3Ga5O12 (Gd-Ga Garnet-GGG) has been diagnosed by fast emission spectroscopy using a 16-channel optical pyrometer in the spectral range 400-800 nm with bandwidths per channel of 10 nm, a writing time of ˜1000 ns and time resolution of 3 ns. Spectra were measured at shock pressures from 40 to 290 GPa (100 GPa = 1 Mbar) with corresponding gray-body temperatures from 3000 to 8000 K. Experimental lifetimes were a few 100 ns. Below 130 GPa, emission is heterogeneous and measured temperatures are indicative of melting temperatures in grain boundary regions rather than bulk temperatures. At 130 GPa and 2200 K, GGG equilibrates thermally and homogeneously in a thin opaque shock front. This crossover has a characteristic spectral signature in going from partially transmitting shock-heated material behind the shock front to an opaque shock front. Opacity is caused by optical scattering and absorption of light generated by fast compression. GGG melts at ˜5000 K in a two-phase region at shock pressures in the range 200 GPa to 217 GPa. Hugoniot equation-of-state data were measured by a Doppler Pin SystemDPS with ps time resolution and are generally consistent with previous data. Extrapolation of previous electrical conductivity measurements indicates that GGG becomes a poor metal at a shock pressure above ˜400 GPa. Because the shock impedance of GGG is higher than that of Al2O3 used previously to make metallic fluid H (MFH), the use of GGG to make MFH will achieve higher pressures and lower temperatures than use of Al2O3. However, maximum dynamic pressures at which emission temperatures of fluid

  18. Influence of compositional variation on structural, electrical and magnetic characteristics of (Ba1‑x Gd) (Ti1‑x Fe x ) O3 (0.2 ≤ x ≤ 0.5)

    Science.gov (United States)

    Sahoo, Sushrisangita; Mahapatra, P. K.; Choudhary, R. N. P.; Alagarsamy, Perumal

    2018-01-01

    The effect of composition variation of (Ba1‑x Gd x )(Ti1‑x Fe x )O3 (0.2 ≤ x ≤ 0.5) on structural, optical, electrical and multiferroic properties was investigated. The polycrystalline samples were fabricated by a chemico-thermal route. While the compound with composition x ≤ 0.3 has a tetragonal structure akin to BaTiO3, the higher compositions (x > 0.3) crystallize in a mixed phase of the tetragonal and orthorhombic structure. The different polarization mechanisms in the compound were analyzed on the basis of ferroelectric–paraelectric phase transition at 120 °C, magnetic reorientation mediated by Gd3+ ↔ Fe3+ exchange interaction at 200 °C and that induced by antiferromagnetic ordering mediated through the Fe3+ ↔ Fe3+ exchange interactions at 380 °C. Analysis of ac conductivity on the basis of Jonscher’s power law indicates the presence of correlated barrier hopping conduction mechanism in the samples. Among the studied samples, the composition with x = 0.3 exhibiting improved material properties like lower optical band gap and higher optical absorption, high dielectric constant (830 at room temperature and peak value of 3944 at 160 °C and 6478 at 377.5 °C), and the room temperature ME coefficient of 1.53 mV cm‑1 Oe‑1 have promising technological applications.

  19. Crystal structure of Deep Vent DNA polymerase.

    Science.gov (United States)

    Hikida, Yasushi; Kimoto, Michiko; Hirao, Ichiro; Yokoyama, Shigeyuki

    2017-01-29

    DNA polymerases are useful tools in various biochemical experiments. We have focused on the DNA polymerases involved in DNA replication including the unnatural base pair between 7-(2-thienyl)imidazo[4,5-b]pyridine (Ds) and 2-nitro-4-propynylpyrrole (Px). Many reports have described the different combinations between unnatural base pairs and DNA polymerases. As an example, for the replication of the Ds-Px pair, Deep Vent DNA polymerase exhibits high efficiency and fidelity, but Taq DNA polymerase shows much lower efficiency and fidelity. In the present study, we determined the crystal structure of Deep Vent DNA polymerase in the apo form at 2.5 Å resolution. Using this structure, we constructed structural models of Deep Vent DNA polymerase complexes with DNA containing an unnatural or natural base in the replication position. The models revealed that the unnatural Ds base in the template-strand DNA clashes with the side-chain oxygen of Thr664 in Taq DNA polymerase, but not in Deep Vent DNA polymerase. Copyright © 2017 The Authors. Published by Elsevier Inc. All rights reserved.

  20. Crystallization of 21.25Gd 2O 3-63.75MoO 3-15B 2O 3 glass induced by femtosecond laser at the repetition rate of 250 kHz

    Science.gov (United States)

    Zhong, M. J.; Han, Y. M.; Liu, L. P.; Zhou, P.; Du, Y. Y.; Guo, Q. T.; Ma, H. L.; Dai, Y.

    2010-12-01

    We report the formation of β'-Gd 2(MoO 4) 3 (GMO) crystal on the surface of the 21.25Gd 2O 3-63.75MoO 3-15B 2O 3 glass, induced by 250 kHz, 800 nm femtosecond laser irradiation. The morphology of the modified region in the glass was clearly examined by scanning electron microscopy (SEM). By micro-Raman spectra, the laser-induced crystals were confirmed to be GMO phases and it is found that these crystals have a strong dependence on the number and power of the femtosecond laser pulses. When the irradiation laser power was 900 mW, not only the Raman peaks of GMO crystals but also some new peaks at 214 cm -1, 240 cm -1, 466 cm -1, 664 cm -1 and 994 cm -1which belong to the MoO 3 crystals were observed. The possible mechanisms are proposed to explain these phenomena.

  1. Crystallization of 21.25Gd2O3-63.75MoO3-15B2O3 glass induced by femtosecond laser at the repetition rate of 250 kHz

    International Nuclear Information System (INIS)

    Zhong, M.J.; Han, Y.M.; Liu, L.P.; Zhou, P.; Du, Y.Y.; Guo, Q.T.; Ma, H.L.; Dai, Y.

    2010-01-01

    We report the formation of β'-Gd 2 (MoO 4 ) 3 (GMO) crystal on the surface of the 21.25Gd 2 O 3 -63.75MoO 3 -15B 2 O 3 glass, induced by 250 kHz, 800 nm femtosecond laser irradiation. The morphology of the modified region in the glass was clearly examined by scanning electron microscopy (SEM). By micro-Raman spectra, the laser-induced crystals were confirmed to be GMO phases and it is found that these crystals have a strong dependence on the number and power of the femtosecond laser pulses. When the irradiation laser power was 900 mW, not only the Raman peaks of GMO crystals but also some new peaks at 214 cm -1 , 240 cm -1 , 466 cm -1 , 664 cm -1 and 994 cm -1 which belong to the MoO 3 crystals were observed. The possible mechanisms are proposed to explain these phenomena.

  2. Solution growth of the Gd-Cu-Al systems in the low-gadolinium concentration range

    International Nuclear Information System (INIS)

    Uhlirova, Klara; Sechovsky, Vladimir

    2009-01-01

    Solution growth of Gd-Cu-Al resulted in the formation of single crystals of GdCu 4 Al 8 with tetragonal ThMn 12 -type structure (a = 8.751 Aa, c = 5.148 Aa), Gd 2 Cu 9.4-6.7 Al 7.6-10.3 with hexagonal Th 2 Zn 17 -type structure (a = 8.83 Aa c = 1.28 Aa), and Gd(Cu, Al) 4 with orthorhombic CeNi 2+x Sb 2-x -type structure. An antiferromagnetic ordering of GdCu 4 Al 8 was found below 35 K, which is in agreement with the previously reported T N = 35 K and T N = 32 K measured on polycrystalline samples. In the temperature range 50-320 K the magnetic susceptibility χ follows the Curie-Weiss law with μ eff = 7.8 μ B /f.u. and θ p = -17 K for B parallel c, μ eff = 7.9 μ B /f.u. and θ p = - 18 K for B perpendicular to c. The a-axis is the easy magnetization direction. The Gd(Cu, Al) 4 and Gd(Cu, Al) 4 compounds order antiferromagnetically below T N = 35 K and T N = 31 K, respectively. (orig.)

  3. Structural elucidation and magnetic behavior evaluation of rare earth (La, Nd, Gd, Tb, Dy) doped BaCoNi-X hexagonal nano-sized ferrites

    Energy Technology Data Exchange (ETDEWEB)

    Majeed, Abdul, E-mail: abdulmajeed2276@gmail.com [Department of Physics, The Islamia University of Bahawalpur, Bahawalpur 63100 (Pakistan); Khan, Muhammad Azhar, E-mail: azhar.khan@iub.edu.pk [Department of Physics, The Islamia University of Bahawalpur, Bahawalpur 63100 (Pakistan); Raheem, Faseeh ur; Hussain, Altaf; Iqbal, F. [Department of Physics, The Islamia University of Bahawalpur, Bahawalpur 63100 (Pakistan); Murtaza, Ghulam [Centre for Advanced Studies in Physics, Government College University, Lahore 54000 (Pakistan); Akhtar, Majid Niaz [Department of Physics, COMSATS Institute of Information Technology, Lahore 54000 (Pakistan); Shakir, Imran [Deanship of Scientific Research, College of Engineering, King Saud University, PO Box 800, Riyadh 11421 (Saudi Arabia); Warsi, Muhammad Farooq [Department of Chemistry, The Islamia University of Bahawalpur, Bahawalpur 63100 (Pakistan)

    2016-06-15

    Rare-earth (RE=La{sup 3+}, Nd{sup 3+}, Gd{sup 3+}, Tb{sup 3+}, Dy{sup 3+}) doped Ba{sub 2}NiCoRE{sub x}Fe{sub 28−x}O{sub 46} (x=0.25) hexagonal ferrites were synthesized for the first time via micro-emulsion route, which is a fast chemistry route for obtaining nano-sized ferrite powders. These nanomaterials were investigated by X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FTIR), as well as vibrating sample magnetometer (VSM). The XRD analysis exhibited that all the samples crystallized into single X-type hexagonal phase. The crystalline size calculated by Scherrer's formula was found in the range 7–19 nm. The variations in lattice parameters elucidated the incorporation of rare-earth cations in these nanomaterials. FTIR absorption spectra of these X-type ferrites were investigated in the wave number range 500–2400 cm{sup −1.} Each spectrum exhibited absorption bands in the low wave number range, thereby confirming the X-type hexagonal structure. The enhancement in the coercivity was observed with the doping of rare-earth cations. The saturation magnetization was lowered owing to the redistribution of rare-earth cations on the octahedral site (3b{sub VI}). The higher values of coercivity (664–926 Oe) of these nanomaterials suggest their use in longitudinal recording media. - Graphical abstract: Nano-sized rare-earth (RE=La{sup 3+}, Nd{sup 3+}, Gd{sup 3+}, Tb{sup 3+}, Dy{sup 3+}) doped Ba{sub 2}NiCoRE{sub x}Fe{sub 28−x}O{sub 46} (x=0.25) hexagonal ferrites were synthesized for the first time via micro-emulsion route and the crystallite size was found in the range 7–19 nm. The enhancement in the coercivity was observed with the doping of rare-earth cations. The higher values of coercivity (664–926 Oe) of these nanomaterials suggest their use in longitudinal recording media. - Highlights: • Micro-emulsion route was used to synthesize Ba{sub 2}NiCoRE{sub x}Fe{sub 28−x}O{sub 46} ferrites. • The crystallite size was found

  4. Luminescence and structural properties of RbGdS.sub.2./sub. compounds doped by rare earth elements

    Czech Academy of Sciences Publication Activity Database

    Jarý, Vítězslav; Havlák, Lubomír; Bárta, J.; Mihóková, Eva; Nikl, Martin

    2013-01-01

    Roč. 35, č. 6 (2013), s. 1226-1229 ISSN 0925-3467 R&D Projects: GA TA ČR TA01011017 Institutional support: RVO:68378271 Keywords : luminescence * X-ray diffraction * crystal structure * optical materials * ternary sulfides * rare earths doping Subject RIV: BH - Optics, Masers, Lasers Impact factor: 2.075, year: 2013

  5. Crystal structures of five 6-mercaptopurine derivatives

    Science.gov (United States)

    Gomes, Lígia R.; Low, John Nicolson; Magalhães e Silva, Diogo; Cagide, Fernando; Borges, Fernanda

    2016-01-01

    The crystal structures of five 6-mercaptopurine derivatives, viz. 2-[(9-acetyl-9H-purin-6-yl)sulfan­yl]-1-(3-meth­oxy­phen­yl)ethan-1-one (1), C16H14N4O3S, 2-[(9-acetyl-9H-purin-6-yl)sulfan­yl]-1-(4-meth­oxy­phen­yl)ethan-1-one (2), C16H14N4O3S, 2-[(9-acetyl-9H-purin-6-yl)sulfan­yl]-1-(4-chloro­phen­yl)ethan-1-one (3), C15H11ClN4O2S, 2-[(9-acetyl-9H-purin-6-yl)sulfan­yl]-1-(4-bromo­phen­yl)ethan-1-one (4), C15H11BrN4O2S, and 1-(3-meth­oxy­phen­yl)-2-[(9H-purin-6-yl)sulfan­yl]ethan-1-one (5), C14H12N4O2S. Compounds (2), (3) and (4) are isomorphous and accordingly their mol­ecular and supra­molecular structures are similar. An analysis of the dihedral angles between the purine and exocyclic phenyl rings show that the mol­ecules of (1) and (5) are essentially planar but that in the case of the three isomorphous compounds (2), (3) and (4), these rings are twisted by a dihedral angle of approximately 38°. With the exception of (1) all mol­ecules are linked by weak C—H⋯O hydrogen bonds in their crystals. There is π–π stacking in all compounds. A Cambridge Structural Database search revealed the existence of 11 deposited compounds containing the 1-phenyl-2-sulfanyl­ethanone scaffold; of these, only eight have a cyclic ring as substituent, the majority of these being heterocycles. PMID:27006794

  6. Perpendicular exchange coupling effects in ferrimagnetic TbFeCo/GdFeCo hard/soft structures

    Science.gov (United States)

    Wang, Ke; Wang, Yahong; Ling, Fujin; Xu, Zhan

    2018-04-01

    Bilayers consisting of magnetically hard TbFeCo and soft GdFeCo alloy were fabricated. Exchange-spring and sharp switching in a step-by-step fashion were observed in the TbFeCo/GdFeCo hard/soft bilayers with increasing GdFeCo thickness. A perpendicular exchange bias field of several hundred Oersteds is observed from the shift of minor loops pinned by TbFeCo layer. The perpendicular exchange energy is derived to be in the range of 0.18-0.30 erg/cm2. The exchange energy is shown to increase with the thickness of GdFeCo layer in the bilayers, which can be attributed to the enhanced perpendicular anisotropy of GdFeCo layer in our experimental range.

  7. Crystal Structure of Human Kynurenine Aminotransferase ll*

    Energy Technology Data Exchange (ETDEWEB)

    Han,Q.; Robinson, H.; Li, J.

    2008-01-01

    Human kynurenine aminotransferase II (hKAT-II) efficiently catalyzes the transamination of knunrenine to kynurenic acid (KYNA). KYNA is the only known endogenous antagonist of N-methyl-d-aspartate (NMDA) receptors and is also an antagonist of 7-nicotinic acetylcholine receptors. Abnormal concentrations of brain KYNA have been implicated in the pathogenesis and development of several neurological and psychiatric diseases in humans. Consequently, enzymes involved in the production of brain KYNA have been considered potential regulatory targets. In this article, we report a 2.16 Angstroms crystal structure of hKAT-II and a 1.95 Angstroms structure of its complex with kynurenine. The protein architecture of hKAT-II reveals that it belongs to the fold-type I pyridoxal 5-phosphate (PLP)-dependent enzymes. In comparison with all subclasses of fold-type I-PLP-dependent enzymes, we propose that hKAT-II represents a novel subclass in the fold-type I enzymes because of the unique folding of its first 65 N-terminal residues. This study provides a molecular basis for future effort in maintaining physiological concentrations of KYNA through molecular and biochemical regulation of hKAT-II.

  8. Property Characterization and Photocatalytic Activity Evaluation of BiGdO3 Nanoparticles under Visible Light Irradiation

    Directory of Open Access Journals (Sweden)

    Jingfei Luan

    2016-09-01

    Full Text Available BiGdO3 nanoparticles were prepared by a solid-state reaction method and applied in photocatalytic degradation of dyes in this study. BiGdO3 was characterized by X-ray powder diffraction, X-ray photoelectron spectroscopy, scanning electron microscopy, Brunauer-Emmett-Teller, UV-Vis diffuse reflectance spectroscopy and transmission electron microscopy. The results showed that BiGdO3 crystallized well with the fluorite-type structure, a face-centered cubic crystal system and a space group Fm3m 225. The lattice parameter of BiGdO3 was 5.465 angstrom. The band gap of BiGdO3 was estimated to be 2.25 eV. BiGdO3 showed a strong optical absorption during the visible light region. Moreover, the photocatalytic activity of BiGdO3 was evaluated by photocatalytic degradation of direct dyes in aqueous solution under visible light irradiation. BiGdO3 demonstrated excellent photocatalytic activity in degrading Direct Orange 26 (DO-26 or Direct Red 23 (DR-23 under visible light irradiation. The photocatalytic degradation of DO-26 or DR-23 followed the first-order reaction kinetics, and the first-order rate constant was 0.0046 or 0.0023 min−1 with BiGdO3 as catalyst. The degradation intermediates of DO-26 were observed and the possible photocatalytic degradation pathway of DO-26 under visible light irradiation was provided. The effect of various operational parameters on the photocatalytic activity and the stability of BiGdO3 particles were also discussed in detail. BiGdO3/(visible light photocatalysis system was confirmed to be suitable for textile industry wastewater treatment.

  9. Property Characterization and Photocatalytic Activity Evaluation of BiGdO3 Nanoparticles under Visible Light Irradiation

    Science.gov (United States)

    Luan, Jingfei; Shen, Yue; Zhang, Lingyan; Guo, Ningbin

    2016-01-01

    BiGdO3 nanoparticles were prepared by a solid-state reaction method and applied in photocatalytic degradation of dyes in this study. BiGdO3 was characterized by X-ray powder diffraction, X-ray photoelectron spectroscopy, scanning electron microscopy, Brunauer-Emmett-Teller, UV-Vis diffuse reflectance spectroscopy and transmission electron microscopy. The results showed that BiGdO3 crystallized well with the fluorite-type structure, a face-centered cubic crystal system and a space group Fm3m 225. The lattice parameter of BiGdO3 was 5.465 angstrom. The band gap of BiGdO3 was estimated to be 2.25 eV. BiGdO3 showed a strong optical absorption during the visible light region. Moreover, the photocatalytic activity of BiGdO3 was evaluated by photocatalytic degradation of direct dyes in aqueous solution under visible light irradiation. BiGdO3 demonstrated excellent photocatalytic activity in degrading Direct Orange 26 (DO-26) or Direct Red 23 (DR-23) under visible light irradiation. The photocatalytic degradation of DO-26 or DR-23 followed the first-order reaction kinetics, and the first-order rate constant was 0.0046 or 0.0023 min−1 with BiGdO3 as catalyst. The degradation intermediates of DO-26 were observed and the possible photocatalytic degradation pathway of DO-26 under visible light irradiation was provided. The effect of various operational parameters on the photocatalytic activity and the stability of BiGdO3 particles were also discussed in detail. BiGdO3/(visible light) photocatalysis system was confirmed to be suitable for textile industry wastewater treatment. PMID:27618018

  10. Undergraduates Improve upon Published Crystal Structure in Class Assignment

    Science.gov (United States)

    Horowitz, Scott; Koldewey, Philipp; Bardwell, James C.

    2014-01-01

    Recently, 57 undergraduate students at the University of Michigan were assigned the task of solving a crystal structure, given only the electron density map of a 1.3 Å crystal structure from the electron density server, and the position of the N-terminal amino acid. To test their knowledge of amino acid chemistry, the students were not given the…

  11. Synthesis, crystal structure, optical and electrochemical properties of ...

    Indian Academy of Sciences (India)

    Its molecular geometry in the ground state has also been calculated using density functional theory (DFT) at the B3LYP/6-31G∗∗ level and compared with its crystal structure. Results show that the optimized geometry can well reproduce the crystal structure. Furthermore, both absorption and emission spectra of 1 and 2 ...

  12. CCDC 1416891: Experimental Crystal Structure Determination : Methyl-triphenyl-germanium

    KAUST Repository

    Bernatowicz, Piotr

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  13. CCDC 1408042: Experimental Crystal Structure Determination : 6,13-dimesitylpentacene

    KAUST Repository

    Shi, Xueliang

    2015-01-01

    An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

  14. Thermal properties of (Dy{sub x}Gd{sub 1-x}){sub 3}Ga{sub 5}O{sub 12} garnet single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Numazawa, T.; Kimura, H.; Maeda, H. [Tsukuba Magnet Labs., Tsukuba (Japan)] [and others

    1997-06-01

    The solid solution (Dy{sub x}Gd{sub 1-x}){sub 3}Ga{sub 5}O{sub 12} garnet is proposed as a high heat capacity material below 2 K for regenerator. A short range order interaction resulting from the magnetic frustration in Gd{sub 3}Ga{sub 5}O{sub 12} gives a considerably high heat capacity below 2 K. At a magnetic field B = {approximately}1 T, Gd{sub 3}Ga{sub 5}O{sub 12} has a sharp anomaly in its specific heat at {approximately}0.37 K related to an antiferromagnetic transition, keeping the large heat capacity. By substituting Gd ion by Dy ion, an anisotropy will be produced in (Dy{sub x}Gd{sub 1-x}){sub 3}Ga{sub 5}O{sub 12} and it enhances the antiferromagnetic long range order interactions. The specific heat measurement for (Dy{sub 0.5}Gd{sub 0.5}){sub 3}Ga{sub 5}O{sub 12} at B = 0 T showed that heat capacity of (Dy{sub 0.5}Gd{sub 0.5}){sub 3}Ga{sub 5}O{sub 12} is comparable largely to that of Gd{sub 3}Ga{sub 5}O{sub 12} and a transition temperature may be found below 0.6 K. From the thermal conductivity measurement, a strong correlation with magnetic field has been found. The reduction in the thermal conductivity caused by the magnetic field is the largest in Dy{sub 3}Ga{sub 5}O{sub 12} and it decreases by increasing the concentration of Gd ion.

  15. Structural transition in Gd doped LaCrO3 isovalent by in-situ ultrasonic measurements

    Science.gov (United States)

    Thamilmaran, P.; Arunachalam, M.; Sankarrajan, S.; Sakthipandi, K.; Sivabharathy, M.; Jebaseelan Samuel, E. James

    2018-02-01

    The Gadolinium substituted LaCrO3 isovalent perovskite was investigated in the present study. The samples of La1-xGdxCrO3 (x = 0, 0.025, 0.05, 0.10, 0.15 and 0.20) were prepared employing solid state reaction method. The X-Ray Diffraction (XRD) patterns confirmed that the prepared samples have orthorhombic structure with pnma space group at room temperature. The crystalline size of the samples is 98, 89, 76, 72, 60 and 55 nm respectively for the composition x = 0, 0.025, 0.05, 0.10, 0.15 and 0.20 and the same is decreasing with an increase in substitution of Gd in the samples. The scanning electron microscope images of the samples have spherical like morphology with a particle size of 150, 131, 129, 120, 116 and 94 nm for the composition x = 0, 0.025, 0.05, 0.10, 0.15 and 0.20 respectively. In-situ ultrasonic measurements were made over a wide range of temperature from 300 to 700 K to determine structural transition. The measured temperature dependent ultrasonic parameters are used to explore the structural phase transition from orthorhombic to rhombohedral phase in the prepared sample at high temperatures.

  16. Use of Pom Pons to Illustrate Cubic Crystal Structures.

    Science.gov (United States)

    Cady, Susan G.

    1997-01-01

    Describes a method that uses olefin pom pons to illustrate cubic crystal structure. Facilitates hands-on examination of different packing arrangements such as hexagonal close-packed and cubic close-packed structures. (JRH)

  17. Spirallike structure in the conoscopic figures of optically active crystals

    Science.gov (United States)

    Pikul', O. Yu.; Rudoi, K. A.; Livashvili, A. I.; Doronin, V. I.; Stroganov, V. I.

    2005-02-01

    This paper discusses a spirallike structure in the conoscopic figures of optically active crystals, differing from the Airy figure. The cause of the appearance of the spirallike structure is circularly polarized radiation.

  18. PLANAR OPTICAL WAVEGUIDES WITH PHOTONIC CRYSTAL STRUCTURE

    DEFF Research Database (Denmark)

    2003-01-01

    Planar optical waveguide comprising a core region and a cladding region comprising a photonic crystal material, said photonic crystal material having a lattice of column elements, wherein at least a number of said column elements are elongated substantially in an axial direction for said core...

  19. Structural and microstructural analysis of the U-Gd-O system using X-Ray diffraction data

    Energy Technology Data Exchange (ETDEWEB)

    Darin, Gaspar; Imakuma, Kengo; Martinez, Luis G.; Turrrilas, Xabier M.; Ichikawa, Rodrigo U.; Silva, André S.B.; Durazzo, Michelangelo; Riella, Humberto G.; Urano, Elita, E-mail: gaspardarin@gmail.com, E-mail: kimakuma@ipen.br, E-mail: lgallego@ipen.br, E-mail: ichikawa@usp.br, E-mail: andre.santos.silva@ipen.br, E-mail: mdurazzo@ipen.br, E-mail: riella@enq.ufsc.br, E-mail: elitaucf@ipen.br [Instituto de Pesquisas Energeticas e Nucleares (IPEN/CNEN-SP), Sao Paulo, SP (Brazil). Centro de Combustíveis Nuclear; Institute of Material Science of Barcelona (ICMAB) Barcelona (Spain)

    2017-11-01

    Gadolinium is one of the best neutron absorber materials and its usage can be considered as a burnable poison for Light Water Reactors (LWR) and as a sacrificial material in Sodium Fast Reactor (SFR). Most of the experiments in the literature focus on nuclear fuel with up to 12 wt% Gd{sub 2}O{sub 3}. Recently, the phase diagram and melting point has been investigated for high contents of Gd{sub 2}O{sub 3} in the U-Gd-O system, that means a solid solution of the composition (U{sub 1-x}, Gd{sub x})O{sub 2} for 0Gd-O system for high contents of Gd{sub 2}O{sub 3} using X-ray diffraction data. Rietveld analysis was applied to obtain cell parameters, atomic positions and atomic displacement factors and compared with literature available. Also, the quantification of phases was performed for the different contents of Gd{sub 2}O{sub 3} in the system. Finally, mean crystallite sizes were determined and correlated with the weight fraction of the phases. (author)

  20. Structural and microstructural analysis of the U-Gd-O system using X-Ray diffraction data

    International Nuclear Information System (INIS)

    Darin, Gaspar; Imakuma, Kengo; Martinez, Luis G.; Turrrilas, Xabier M.; Ichikawa, Rodrigo U.; Silva, André S.B.; Durazzo, Michelangelo; Riella, Humberto G.; Urano, Elita

    2017-01-01

    Gadolinium is one of the best neutron absorber materials and its usage can be considered as a burnable poison for Light Water Reactors (LWR) and as a sacrificial material in Sodium Fast Reactor (SFR). Most of the experiments in the literature focus on nuclear fuel with up to 12 wt% Gd 2 O 3 . Recently, the phase diagram and melting point has been investigated for high contents of Gd 2 O 3 in the U-Gd-O system, that means a solid solution of the composition (U 1-x , Gd x )O 2 for 0Gd-O system for high contents of Gd 2 O 3 using X-ray diffraction data. Rietveld analysis was applied to obtain cell parameters, atomic positions and atomic displacement factors and compared with literature available. Also, the quantification of phases was performed for the different contents of Gd 2 O 3 in the system. Finally, mean crystallite sizes were determined and correlated with the weight fraction of the phases. (author)

  1. Crystal structure of Clostridium difficile toxin A

    Energy Technology Data Exchange (ETDEWEB)

    Chumbler, Nicole M.; Rutherford, Stacey A.; Zhang, Zhifen; Farrow, Melissa A.; Lisher, John P.; Farquhar, Erik; Giedroc, David P.; Spiller, Benjamin W.; Melnyk, Roman A.; Lacy, D. Borden

    2016-01-11

    Clostridium difficile infection is the leading cause of hospital-acquired diarrhoea and pseudomembranous colitis. Disease is mediated by the actions of two toxins, TcdA and TcdB, which cause the diarrhoea, as well as inflammation and necrosis within the colon. The toxins are large (308 and 270 kDa, respectively), homologous (47% amino acid identity) glucosyltransferases that target small GTPases within the host. The multidomain toxins enter cells by receptor-mediated endocytosis and, upon exposure to the low pH of the endosome, insert into and deliver two enzymatic domains across the membrane. Eukaryotic inositol-hexakisphosphate (InsP6) binds an autoprocessing domain to activate a proteolysis event that releases the N-terminal glucosyltransferase domain into the cytosol. Here, we report the crystal structure of a 1,832-amino-acid fragment of TcdA (TcdA1832), which reveals a requirement for zinc in the mechanism of toxin autoprocessing and an extended delivery domain that serves as a scaffold for the hydrophobic α-helices involved in pH-dependent pore formation. A surface loop of the delivery domain whose sequence is strictly conserved among all large clostridial toxins is shown to be functionally important, and is highlighted for future efforts in the development of vaccines and novel therapeutics.

  2. Thermal expansion of the magnetorefrigerant Gd5(Si,Ge)4

    NARCIS (Netherlands)

    Brück, E.H.; Nazih, M.; de Visser, A.; Zhang, L.; Tegus, O.

    2003-01-01

    We report thermal expansion measurements carried out on a single-crystal of the giant magnetocaloric effect material Gd5(Si0.43Ge0.57)4. At the magneto-structural phase transition at T0~240 K, large steps in the relative length change ÄL/L along the principle crystallographic axes are observed. The

  3. Crystallization and Characterization of Galdieria sulphuraria RUBISCO in Two Crystal Forms: Structural Phase Transition Observed in P21 Crystal Form

    Directory of Open Access Journals (Sweden)

    Boguslaw Stec

    2007-10-01

    Full Text Available We have isolated ribulose-1,5-bisphosphate-carboxylase/oxygenase (RUBISCOfrom the red algae Galdieria Sulphuraria. The protein crystallized in two different crystalforms, the I422 crystal form being obtained from high salt and the P21 crystal form beingobtained from lower concentration of salt and PEG. We report here the crystallization,preliminary stages of structure determination and the detection of the structural phasetransition in the P21 crystal form of G. sulphuraria RUBISCO. This red algae enzymebelongs to the hexadecameric class (L8S8 with an approximate molecular weight 0.6MDa.The phase transition in G. sulphuraria RUBISCO leads from two hexadecamers to a singlehexadecamer per asymmetric unit. The preservation of diffraction power in a phasetransition for such a large macromolecule is rare.

  4. Band structures in fractal grading porous phononic crystals

    Science.gov (United States)

    Wang, Kai; Liu, Ying; Liang, Tianshu; Wang, Bin

    2018-05-01

    In this paper, a new grading porous structure is introduced based on a Sierpinski triangle routine, and wave propagation in this fractal grading porous phononic crystal is investigated. The influences of fractal hierarchy and porosity on the band structures in fractal graidng porous phononic crystals are clarified. Vibration modes of unit cell at absolute band gap edges are given to manifest formation mechanism of absolute band gaps. The results show that absolute band gaps are easy to form in fractal structures comparatively to the normal ones with the same porosity. Structures with higher fractal hierarchies benefit multiple wider absolute band gaps. This work provides useful guidance in design of fractal porous phononic crystals.

  5. Structural Color Patterns by Electrohydrodynamic Jet Printed Photonic Crystals.

    Science.gov (United States)

    Ding, Haibo; Zhu, Cun; Tian, Lei; Liu, Cihui; Fu, Guangbin; Shang, Luoran; Gu, Zhongze

    2017-04-05

    In this work, we demonstrate the fabrication of photonic crystal patterns with controllable morphologies and structural colors utilizing electrohydrodynamic jet (E-jet) printing with colloidal crystal inks. The final shape of photonic crystal units is controlled by the applied voltage signal and wettability of the substrate. Optical properties of the structural color patterns are tuned by the self-assembly of the silica nanoparticle building blocks. Using this direct printing technique, it is feasible to print customized functional patterns composed of photonic crystal dots or photonic crystal lines according to relevant printing mode and predesigned tracks. This is the first report for E-jet printing with colloidal crystal inks. Our results exhibit promising applications in displays, biosensors, and other functional devices.

  6. Magnetic field effect on Gd2(MoO4)3 domain structure formation in the phase transformation range

    International Nuclear Information System (INIS)

    Flerova, S.A.; Tsinman, I.L.

    1987-01-01

    The behaviour of ferroelastic-ferroelectric domain structure of gadolinium molybdate crystal (GMO)during its formation in the magnetic field in the vicinity of phase transformation is studied.It is shown that the formation of domain structure in the presence of a temperature gradient occurs in the field of mechanical stresses whose mainly stretching effect is concentrated near phase boundaries.The magnetic field intensifies summary mechanical stresses where a domain structure in a ferroelectric phase is formed due to interaction with the elements of inhomogeneous and differently oriented currents near phase boundaries

  7. Synthesis, crystal structure and properties of magnesium and ...

    Indian Academy of Sciences (India)

    2015-04-01

    Apr 1, 2015 ... 2.3 X-ray crystal structure determination. Single crystal X-ray analysis of compounds 1 and 2 was done at the Sophisticated Analytical Instrument. Table 1. Crystal data and selected refinement results for (1) and (2). Empirical formula. C16H30MgO14 (1). C16H16CaO7 (2). Formula weight (g mol−1). 470.71.

  8. Crystal structure and characterization of pyrroloquinoline quinone disodium trihydrate

    Directory of Open Access Journals (Sweden)

    Ikemoto Kazuto

    2012-06-01

    Full Text Available Abstract Background Pyrroloquinoline quinone (PQQ, a tricarboxylic acid, has attracted attention as a growth factor, and its application to supplements and cosmetics is underway. The product used for these purposes is a water-soluble salt of PQQ disodium. Although in the past, PQQ disodiumpentahydrates with a high water concentration were used, currently, low hydration crystals of PQQ disodiumpentahydrates are preferred. Results We prepared a crystal of PQQ disodium trihydrate in a solution of ethanol and water, studied its structure, and analyzed its properties. In the prepared crystal, the sodium atom interacted with the oxygen atom of two carboxylic acids as well as two quinones of the PQQ disodium trihydrate. In addition, the hydration water of the prepared crystal was less than that of the conventional PQQ disodium crystal. From the results of this study, it was found that the color and the near-infrared (NIR spectrum of the prepared crystal changed depending on the water content in the dried samples. Conclusions The water content in the dried samples was restored to that in the trihydrate crystal by placing the samples in a humid environment. In addition, the results of X-ray diffraction (XRD and X-ray diffraction-differential calorimetry (XRD-DSC analyses show that the phase of the trihydrate crystal changed when the crystallization water was eliminated. The dried crystal has two crystalline forms that are restored to the original trihydrate crystals in 20% relative humidity (RH. This crystalline (PQQ disodium trihydrate is stable under normal environment.

  9. Structure and Properties of Liquid Crystals

    CERN Document Server

    Blinov, Lev M

    2011-01-01

    This book by Lev M. Blinov is ideal to guide researchers from their very first encounter with liquid crystals to the level where they can perform independent experiments on liquid crystals with a thorough understanding of their behaviour also in relation to the theoretical framework. Liquid crystals can be found everywhere around us. They are used in virtually every display device, whether it is for domestic appliances of for specialized technological instruments. Their finely tunable optical properties make them suitable also for thermo-sensing and laser technologies. There are many monographs written by prominent scholars on the subject of liquid crystals. The majority of them presents the subject in great depth, sometimes focusing on a particular research aspect, and in general they require a significant level of prior knowledge. In contrast, this books aims at an audience of advanced undergraduate and graduate students in physics, chemistry and materials science. The book consists of three parts: the firs...

  10. Studies on growth, crystal structure and characterization of novel organic nicotinium trifluoroacetate single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Dhanaraj, P.V. [Centre for Crystal Growth, SSN College of Engineering, Kalavakkam 603 110 (India); Rajesh, N.P., E-mail: rajeshnp@hotmail.com [Centre for Crystal Growth, SSN College of Engineering, Kalavakkam 603 110 (India); Sundar, J. Kalyana; Natarajan, S. [Department of Physics, Madurai Kamaraj University, Madurai 625 021 (India); Vinitha, G. [Department of Physics, Crescent Engineering College, Chennai 600 048 (India)

    2011-09-15

    Highlights: {yields} Good quality crystals of nicotinium trifluoroacetate in monoclinic system were grown for first time. {yields} Nicotinium trifluoroacetate crystal exhibits third order nonlinear optical properties. {yields} The optical spectrum of nicotinium trifluoroacetate crystal reveals the wide transmission in the entire range with cutoff wavelength at 286 nm. {yields} Nicotinium trifluoroacetate is a low dielectric constant material. - Abstract: An organic material, nicotinium trifluoroacetate (NTF) was synthesized and single crystals in monoclinic system were grown from aqueous solution for the first time. Its solubility and metastable zone width were estimated. The crystal structure of NTF was analyzed to reveal the molecular arrangements and the formation of hydrogen bonds in the crystal. High-resolution X-ray diffraction rocking curve measurements were performed to analyze the structural perfection of the grown crystals. Functional groups in NTF were identified by Fourier transform infrared spectral analysis. Thermal behaviour and stability of NTF were studied by thermogravimetric and differential thermal analysis and differential scanning calorimetry. Mechanical and dielectric properties of NTF crystals were analyzed. Optical studies reveal that NTF crystals are transparent in the wavelength range 286-1100 nm. The third order nonlinear optical parameters of NTF were derived by the Z-scan technique.

  11. Structural, spectral and mechanical studies of bimetallic crystal: cadmium manganese thiocyanate single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Manikandan, M.; Vijaya Prasath, G.; Mahalingam, T.; Ravi, G. [Alagappa University, Department of Physics, Karaikudi (India); Bhagavannarayan, G.; Vijayan, N. [National Physical Laboratory, Materials Characterization Division, New Delhi (India)

    2012-09-15

    A nonlinear optical bimetallic thiocyanate complex crystal, cadmium manganese thiocyanate (CMTC) has been successfully synthesized. The growth of single crystals of cadmium manganese thiocyanate has been accomplished from aqueous solution using slow evaporation method. The presence of manganese and cadmium in the synthesized material was confirmed through energy dispersive spectrum (EDS) analysis. Structural analysis was carried out using powder X-ray diffractometer (PXRD) and crystalline perfection of the grown crystals was ascertained by high-resolution X-ray diffraction (HRXRD) analysis. Fourier transform infrared (FTIR) spectrum was taken to confirm the functional groups. The transmittance spectrum of the crystal in the UV-visible region has been recorded and the cutoff wavelength has been determined. The dielectric measurements for the crystals were performed for various frequencies and temperatures. The mechanical properties were evaluated by Vickers microhardness testing, which reveals hardness and stiffness constant of the crystals. (orig.)

  12. Magnetotransport properties of Gd sub 2 (Mo sub 1 sub - sub x V sub x) sub 2 O sub 7 with pyrochlore structure

    CERN Document Server

    Troyanchuk, I O; Khalyavin, D D; Szymczak, H; Nabialek, A

    1998-01-01

    Magnetization and magnetoresistance (MR) measurements were performed on pyrochlores Gd sub 2 Mo sub 2 O sub 7 and Gd sub 2 (Mo sub 0 sub . sub 6 V sub 0 sub . sub 4) sub 2 O sub 7. It was shown that both compounds are ferromagnets below T sub C =80 K with the same alignment of magnetic moments of 4f and 4d ions. The substitution of Mo ions by V leads to the increase of the resistivity without changes in the magnetic state. Gd sub 2 Mo sub 2 O sub 7 exhibits a large negative magnetoresistance ratio, especially in the low-magnetic-field regime, which increases strongly with decreasing temperature. In Gd sub 2 (Mo sub 0 sub . sub 6 V sub 0 sub . sub 4) sub 2 O sub 7 below T sub C the magnetoresistance ratio changes from negative to positive with decreasing temperature. These data indicate that the mechanism of the magnetoresistance effect in the molybdates differs markedly from that for manganites studied in detail with perovskite and pyrochlore structures. (author)

  13. Synthesis, structural characterization, luminescent properties and theoretical study of three novel lanthanide metal-organic frameworks of Ho(III), Gd(III) and Eu(III) with 2,5-thiophenedicarboxylate anion

    Energy Technology Data Exchange (ETDEWEB)

    Marques, Lippy F. [Instituto de Química, Universidade do Estado do Rio de Janeiro, Rio de Janeiro 20550-013 (Brazil); Correa, Charlane C. [Departamento de Química-ICE, Universidade Federal de Juiz de Fora, Juiz de Fora-MG, 36036-330 (Brazil); Ribeiro, Sidney J.L.; Santos, Molíria V. dos [Institute of Chemistry, São Paulo State University − UNESP, CP 355 Araraquara-SP 14801-970 Brazil (Brazil); Dutra, José Diogo L.; Freire, Ricardo O. [Pople Computational Chemistry Laboratory, Departamento de Química, Universidade Federal de Sergipe, São Cristóvão-SE 49100-000 (Brazil); Machado, Flávia C., E-mail: flavia.machado@ufjf.edu.br [Departamento de Química-ICE, Universidade Federal de Juiz de Fora, Juiz de Fora-MG, 36036-330 (Brazil)

    2015-07-15

    In this paper, the synthesis of three new metal-organic frameworks of lanthanides (LnMOFs) ([Ln{sub 2}(2,5-tdc){sub 3}(dmso){sub 2}]·H{sub 2}O){sub n} (Ln=Ho (1); Gd (2); Eu (3); 2,5-tdc=2,5-thiophenedicarboxylate anion; dmso=dimethylsulfoxide), and their complete characterization, including single crystal X-ray diffraction, FTIR spectroscopy and thermogravimetric analysis are reported. In especial, photophysical properties of Eu(III) complex have been studied in detail via both theoretical and experimental approaches. Crystal structure of (1) reveals that each lanthanide ion is seven-coordinated by oxygen atoms in an overall distorted capped trigonal – prismatic geometry. The 2,5-tdc{sup 2−} ligands connect four Ln(III) centers, adopting (κ{sup 1}–κ{sup 1})–(κ{sup 1}–κ{sup 1})–μ{sub 4} coordination mode, generating an 8-connected uninodal 3D network. In addition, theoretical studies for Eu(III) complex were performed using the Sparkle model for lanthanide complexes. - Graphical abstract: Three new metal-organic frameworks of lanthanides (LnMOFs) ([Ln{sub 2}(2,5-tdc){sub 3}(dmso){sub 2}]·H{sub 2}O){sub n} (Ln=Ho (1); Gd (2); Eu (3); 2,5-tdc=2,5-thiophenedicarboxylate anion; dmso=dimethylsulfoxide), were synthesized and their complete characterization, including single crystal X-ray diffraction, FTIR spectroscopy and thermogravimetric analysis are reported. In especial, photophysical properties of Eu(III) complex have been studied in detail via both theoretical and experimental approaches. - Highlights: • Three new LnMOFs were synthesized and fully characterized. • Ho{sup 3+}, Gd{sup 3+} and Eu{sup 3+} complexes photoluminescence properties were investigated. • Theoretical approaches for Eu{sup 3+} complex luminescence has been performed. • An energy level diagram is used to establish the ligand-to-metal energy transfer. • These metal−organic frameworks can act as light conversion molecular devices.

  14. Elastic properties of Ti-24Nb-4Zr-8Sn single crystals with bcc crystal structure

    International Nuclear Information System (INIS)

    Zhang, Y.W.; Li, S.J.; Obbard, E.G.; Wang, H.; Wang, S.C.; Hao, Y.L.; Yang, R.

    2011-01-01

    Research highlights: → The single crystals of Ti2448 alloy with the bcc crystal structure were prepared. → The elastic moduli and constants were measured by several resonant methods. → The crystal shows significant elastic asymmetry in tension and compression. → The crystal exhibits weak nonlinear elasticity with large elastic strain ∼2.5%. → The crystal has weak atomic interactions against crystal distortion to low symmetry. - Abstract: Single crystals of Ti2448 alloy (Ti-24Nb-4Zr-8Sn in wt.%) were grown successfully using an optical floating-zone furnace. Several kinds of resonant methods gave consistent Young's moduli of 27.1, 56.3 and 88.1 GPa and shear moduli of 34.8, 11.0 and 14.6 GPa for the , and oriented single crystals, and C 11 , C 12 and C 44 of 57.2, 36.1 and 35.9 GPa respectively. Uniaxial testing revealed asymmetrical elastic behaviors of the crystals: tension caused elastic softening with a large reversible strain of ∼4% and a stress plateau of ∼250 MPa, whereas compression resulted in gradual elastic stiffening with much smaller reversible strain. The crystals exhibited weak nonlinear elasticity with a large elastic strain of ∼2.5% and a high strength, approaching ∼20% and ∼30% of its ideal shear and ideal tensile strength respectively. The crystals showed linear elasticity with a small elastic strain of ∼1%. These elastic deformation characteristics have been interpreted in terms of weakened atomic interactions against crystal distortion to low crystal symmetry under external applied stresses. These results are consistent with the properties of polycrystalline Ti2448, including high strength, low elastic modulus, large recoverable strain and weak strengthening effect due to grain refinement.

  15. Photonic Crystal Structures with Tunable Structure Color as Colorimetric Sensors

    Directory of Open Access Journals (Sweden)

    Ke-Qin Zhang

    2013-03-01

    Full Text Available Colorimetric sensing, which transduces environmental changes into visible color changes, provides a simple yet powerful detection mechanism that is well-suited to the development of low-cost and low-power sensors. A new approach in colorimetric sensing exploits the structural color of photonic crystals (PCs to create environmentally-influenced color-changeable materials. PCs are composed of periodic dielectrics or metallo-dielectric nanostructures that affect the propagation of electromagnetic waves (EM by defining the allowed and forbidden photonic bands. Simultaneously, an amazing variety of naturally occurring biological systems exhibit iridescent color due to the presence of PC structures throughout multi-dimensional space. In particular, some kinds of the structural colors in living organisms can be reversibly changed in reaction to external stimuli. Based on the lessons learned from natural photonic structures, some specific examples of PCs-based colorimetric sensors are presented in detail to demonstrate their unprecedented potential in practical applications, such as the detections of temperature, pH, ionic species, solvents, vapor, humidity, pressure and biomolecules. The combination of the nanofabrication technique, useful design methodologies inspired by biological systems and colorimetric sensing will lead to substantial developments in low-cost, miniaturized and widely deployable optical sensors.

  16. Photonic Crystal Structures with Tunable Structure Color as Colorimetric Sensors

    Science.gov (United States)

    Wang, Hui; Zhang, Ke-Qin

    2013-01-01

    Colorimetric sensing, which transduces environmental changes into visible color changes, provides a simple yet powerful detection mechanism that is well-suited to the development of low-cost and low-power sensors. A new approach in colorimetric sensing exploits the structural color of photonic crystals (PCs) to create environmentally-influenced color-changeable materials. PCs are composed of periodic dielectrics or metallo-dielectric nanostructures that affect the propagation of electromagnetic waves (EM) by defining the allowed and forbidden photonic bands. Simultaneously, an amazing variety of naturally occurring biological systems exhibit iridescent color due to the presence of PC structures throughout multi-dimensional space. In particular, some kinds of the structural colors in living organisms can be reversibly changed in reaction to external stimuli. Based on the lessons learned from natural photonic structures, some specific examples of PCs-based colorimetric sensors are presented in detail to demonstrate their unprecedented potential in practical applications, such as the detections of temperature, pH, ionic species, solvents, vapor, humidity, pressure and biomolecules. The combination of the nanofabrication technique, useful design methodologies inspired by biological systems and colorimetric sensing will lead to substantial developments in low-cost, miniaturized and widely deployable optical sensors. PMID:23539027

  17. Synthesis, characterization and crystal structure of new nickel ...

    Indian Academy of Sciences (India)

    Abstract. A novel nickel molybdenum complex with the 2,6-pyridine dicarboxylic acid ligand was successfully synthesized and characterized by thermogravimetric analysis and single crystal X-ray crystallography. The single-crystal X-ray data revealed that the structure is a hydrated 1-D polymer with two different Ni sites.

  18. Colloidal hard dumbbells under gravity: structure and crystallization

    NARCIS (Netherlands)

    Marechal, M.A.T.; Dijkstra, M.

    2011-01-01

    We study the structure and phase behavior of hard dumbbells under gravity. The fluid shows layering near the wall, where subsequent layers of dumbbells align alternatingly parallel or perpendicular to the wall. We observe coexistence of a fluid with a plastic crystal (PC) and an aligned crystal

  19. Mathematical aspects of Rietveld refinement and crystal structure ...

    Indian Academy of Sciences (India)

    Administrator

    Abstract. The core mathematics, goodness-of-fit parameters of Rietveld refinement technique is introduced for structural analysis of crystalline materials not available as single crystals. X-ray diffraction (XRD) pat- terns of PbTiO3 compound prepared by following solid-state route, suggests it to be in single crystal form. All.

  20. Crystal structure of vanadite: Refinement of anisotropic displacement parameters

    Czech Academy of Sciences Publication Activity Database

    Laufek, F.; Skála, Roman; Haloda, J.; Císařová, I.

    2006-01-01

    Roč. 51, 3-4 (2006), s. 271-275 ISSN 1210-8197 Institutional research plan: CEZ:AV0Z30130516 Keywords : anisotropic displacement parameter * crystal structure * single-crystal X-ray refinement * vanadinite Subject RIV: DB - Geology ; Mineralogy

  1. Synthesis, Characterization, Crystal Structure and Keto-enol Kinetics

    African Journals Online (AJOL)

    A crystal structure determination of Hbth (orthorhombic, Pbca, Z=8, R=0.0290) shows asymmetrical enolization on the side of the phenyl group. The preferred enol isomer of β-diketones containing more than one aromatic moiety that crystallizes in the solid state is determined by the resonance driving force stabilization of the ...

  2. Nucleation of colloidal crystals on configurable seed structures

    NARCIS (Netherlands)

    Hermes, M; Vermolen, E.C.M.; Leunissen, M.E.; Vossen, D.L.J.; van Oostrum, P.D.J.; Dijkstra, M.; van Blaaderen, A.

    2011-01-01

    Nucleation is an important stage in the growth of crystals. During this stage, the structure and orientation of a crystal are determined. However, short time- and length-scales make nucleation poorly understood. Micrometer-sized colloidal particles form an ideal model system to study nucleation due

  3. Electronic structure and magnetic properties of GdM2 compounds

    International Nuclear Information System (INIS)

    Kantorovich, S.S.

    2003-01-01

    The formation of chain-like aggregates is studied theoretically on the basis of the model bidisperse ferrofluid, consisting of two fractions of small and large particles. Various topological structures of chains, containing particles of both fractions, are considered. The equilibrium chain distribution is obtained with the help of density functional approach. This model results are evidence of the fact that in spite of the small particle magnetic moment value being low, the presence of the latter fraction exerts a considerable influence on the ferrofluid microstructure. The chain aggregate structure appearance probabilities are calculated and the phase diagram allowing one to find the most probable chain structure in real ferrofluid, knowing only the continuous particle size distribution, is built

  4. Structural and optical characteristics of Ce, Nd, Gd, and Dy-doped ...

    Indian Academy of Sciences (India)

    Ashwini S Varpe

    2017-06-19

    Jun 19, 2017 ... Our optimized parameters are as follows: the nozzle to substrate distance = 16 cm, flow rate = 7 ml/min, and spray time = 20min. The glass substrate temperature is maintained at 400. ◦. C. The RE doping level is varied by changing the concentration of the. RE element by 0.5, 1, 3, and 5 mol%. The structural.

  5. Crystal structure of ?-d,l-psicose

    OpenAIRE

    Ishii, Tomohiko; Sakane, Genta; Yoshihara, Akihide; Fukada, Kazuhiro; Senoo, Tatsuya

    2015-01-01

    The title compound, C6H12O6, a C-3 position epimer of fructose, was crystallized from an aqueous solution of equimolar mixture of d- and l-psicose (1,3,4,5,6-penta?hydroxy?hexan-2-one, ribo-2-hexulose, allulose), and it was confirmed that d-psicose (or l-psicose) formed ?-pyran?ose with a 2 C 5 (or 5 C 2) conformation. In the crystal, an O?H?O hydrogen bond between the hy?droxy groups at the C-3 and C-2 positions connects homochiral mol?ecules into a column along the b axis. The columns are l...

  6. Improving nanocavity switching using Fano resonances in photonic crystal structures

    DEFF Research Database (Denmark)

    Heuck, Mikkel; Kristensen, Philip Trøst; Elesin, Yuriy

    2013-01-01

    We present a simple design for achieving Fano resonances in photonic crystal coupled waveguide-cavity structures. A coupled mode theory analysis shows an order of magnitude reduction in switching energy compared to conventional Lorentz resonances....

  7. Crystal structure and pair potentials: A molecular-dynamics study

    Energy Technology Data Exchange (ETDEWEB)

    Parrinello, M.; Rahman, A.

    1980-10-06

    With use of a Lagrangian which allows for the variation of the shape and size of the periodically repeating molecular-dynamics cell, it is shown that different pair potentials lead to different crystal structures.

  8. Synthesis and crystal structure of a wheel-shaped supramolecular ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 126; Issue 5. Synthesis and crystal structure of a wheel-shaped supramolecular coordination complex. Deepak Gupta Palanisamy Rajakannu Bhaskaran Shankar Firasat Hussain Malaichamy Sathiyendiran. Special issue on Chemical Crystallography Volume 126 ...

  9. Study the effect of Gd{sup 3+} incorporation into nanocrystalline (Ni–Ti) substituted Mn–Zn ferrites on its structure and functional properties

    Energy Technology Data Exchange (ETDEWEB)

    Rady, K.E., E-mail: k_rady_2001@yahoo.com [Engineering Basic Sciences Department, Faculty of Engineering, Menoufia University, Shebin El-El, Kom (Egypt); Shams, M.S. [Department of Physics and Engineering Mathematics, Faculty of Electronic Engineering, Menoufia University, Menouf (Egypt)

    2017-03-15

    Ferrite samples with general chemical formula Mn{sub 0.9}Zn{sub 0.1}Ni{sub 0.05}Ti{sub 0.05}Gd{sub t}Fe{sub 1.9−t}O{sub 4}; (0.0≤ t≤0.05; step 0.01) were prepared using solid state reaction technique and the effect of Gd{sup 3+} ions incorporation on its physical properties has been studied. From the obtained results, XRD analysis reveals that the samples have a cubic spinel single phase structure for 0.0≤ t≤0.02; while for t≥0.03 a small peak of secondary phase (Gd{sub 3}Fe{sub 5}O{sub 12}) appears and becomes more noticeable with increasing Gd content. The lattice parameter (a) of the prepared samples was found to be initially increases and then decreases with increasing Gd content which may be attributed to the difference in the ionic radii of the cations involved and the solubility limit of Gd{sup 3+} ions. The crystallite size of the samples was estimated using Scherrer's equation and ranged from 96 nm to 107 nm. A vibrating sample magnetometer (VSM) was used at room temperature in order to study the effect of Gd content on the magnetic hysteresis parameters of the prepared ferrites such as saturation magnetization and coercivity. DC molar magnetic susceptibility (χ{sub M}) for the prepared samples was measured using Faraday's method as a function of temperature and the Curie temperature was calculated from the magnetic susceptibility measurements. Also the DC resistivity of the samples was measured at room temperature. The obtained results show that, the substitution by Gd{sup 3+} ions improves the electrical properties of the samples by increasing it DC electrical resistivity by 118% and consequently decreases it eddy current loss while the saturation magnetization slightly decreased by 14% only. The sample of t=0.01 shows a high dc magnetic susceptibility, high saturation magnetization (43.1 emu/g), high electric resistivity 12×10{sup 3} Ω.m and high Curie temperature (496 K), which is useful in some technological applications such

  10. Catalytic Intermediate Crystal Structures of Cysteine Desulfurase from the Archaeon Thermococcus onnurineus NA1

    Directory of Open Access Journals (Sweden)

    Thien-Hoang Ho

    2017-01-01

    Full Text Available Thermococcus onnurineus NA1 is an anaerobic archaeon usually found in a deep-sea hydrothermal vent area, which can use elemental sulfur (S0 as a terminal electron acceptor for energy. Sulfur, essential to many biomolecules such as sulfur-containing amino acids and cofactors including iron-sulfur cluster, is usually mobilized from cysteine by the pyridoxal 5′-phosphate- (PLP- dependent enzyme of cysteine desulfurase (CDS. We determined the crystal structures of CDS from Thermococcus onnurineus NA1 (ToCDS, which include native internal aldimine (NAT, gem-diamine (GD with alanine, internal aldimine structure with existing alanine (IAA, and internal aldimine with persulfide-bound Cys356 (PSF structures. The catalytic intermediate structures showed the dihedral angle rotation of Schiff-base linkage relative to the PLP pyridine ring. The ToCDS structures were compared with bacterial CDS structures, which will help us to understand the role and catalytic mechanism of ToCDS in the archaeon Thermococcus onnurineus NA1.

  11. Construction of crystal structure prototype database: methods and applications.

    Science.gov (United States)

    Su, Chuanxun; Lv, Jian; Li, Quan; Wang, Hui; Zhang, Lijun; Wang, Yanchao; Ma, Yanming

    2017-04-26

    Crystal structure prototype data have become a useful source of information for materials discovery in the fields of crystallography, chemistry, physics, and materials science. This work reports the development of a robust and efficient method for assessing the similarity of structures on the basis of their interatomic distances. Using this method, we proposed a simple and unambiguous definition of crystal structure prototype based on hierarchical clustering theory, and constructed the crystal structure prototype database (CSPD) by filtering the known crystallographic structures in a database. With similar method, a program structure prototype analysis package (SPAP) was developed to remove similar structures in CALYPSO prediction results and extract predicted low energy structures for a separate theoretical structure database. A series of statistics describing the distribution of crystal structure prototypes in the CSPD was compiled to provide an important insight for structure prediction and high-throughput calculations. Illustrative examples of the application of the proposed database are given, including the generation of initial structures for structure prediction and determination of the prototype structure in databases. These examples demonstrate the CSPD to be a generally applicable and useful tool for materials discovery.

  12. Construction of crystal structure prototype database: methods and applications

    International Nuclear Information System (INIS)

    Su, Chuanxun; Lv, Jian; Wang, Hui; Wang, Yanchao; Ma, Yanming; Li, Quan; Zhang, Lijun

    2017-01-01

    Crystal structure prototype data have become a useful source of information for materials discovery in the fields of crystallography, chemistry, physics, and materials science. This work reports the development of a robust and efficient method for assessing the similarity of structures on the basis of their interatomic distances. Using this method, we proposed a simple and unambiguous definition of crystal structure prototype based on hierarchical clustering theory, and constructed the crystal structure prototype database (CSPD) by filtering the known crystallographic structures in a database. With similar method, a program structure prototype analysis package (SPAP) was developed to remove similar structures in CALYPSO prediction results and extract predicted low energy structures for a separate theoretical structure database. A series of statistics describing the distribution of crystal structure prototypes in the CSPD was compiled to provide an important insight for structure prediction and high-throughput calculations. Illustrative examples of the application of the proposed database are given, including the generation of initial structures for structure prediction and determination of the prototype structure in databases. These examples demonstrate the CSPD to be a generally applicable and useful tool for materials discovery. (paper)

  13. Synthesis crystal structure, photoluminescence and photocatalytic ...

    Indian Academy of Sciences (India)

    photoluminescence and photocatalytic properties of 1 were also been investigated. Keywords. Zinc; 5-(pyridyl)tetrazolato (PTZ); Single-Crystal X-Ray Crystallography. 1. Introduction. In last few years tetrazole ligands have been widely used to synthesize metal–organic and H-bonded frameworks of various topologies.1–5 ...

  14. Crystal structure, thermal behavior, vibrational spectroscopy and ...

    Indian Academy of Sciences (India)

    64

    SHELXL-97 programs included in WINGX package [6, 7, and 8]. ... Elmer software. 2.6. Absorption and photoluminescence measurements. A PerkinElmer LS 55 spectrometer and exciting with 350 nm radiation were used to record ..... [8] Farrugia LJ, 1999, WinGX suite for small-molecule single-crystal crystallography. J.of.

  15. Formation of structured nanophases in halide crystals

    Czech Academy of Sciences Publication Activity Database

    Kulveit, Jan; Demo, Pavel; Polák, Karel; Sveshnikov, Alexey; Kožíšek, Zdeněk

    2013-01-01

    Roč. 5, č. 6 (2013), s. 561-564 ISSN 2164-6627 R&D Projects: GA ČR GAP108/12/0891 Institutional support: RVO:68378271 Keywords : halide crystals * nucleation Subject RIV: BM - Solid Matter Physics ; Magnetism http://www.aspbs.com/asem.html#v5n6

  16. Stability of orientationally disordered crystal structures of colloidal hard dumbbells.

    Science.gov (United States)

    Marechal, Matthieu; Dijkstra, Marjolein

    2008-06-01

    We study the stability of orientationally disordered crystal phases in a suspension of colloidal hard dumbbells using Monte Carlo simulations. For dumbbell bond length L/sigmadumbbell and sigma the diameter of the spheres, we determine the difference in Helmholtz free energy of a plastic crystal with a hexagonal-close-packed (hcp) and a face-centered-cubic (fcc) structure using thermodynamic integration and the lattice-switch Monte Carlo method. We find that the plastic crystal with the hcp structure is more stable than the one with the fcc structure for a large part of the stable plastic crystal regime. In addition, we study the stability of an orientationally disordered aperiodic crystal structure in which the spheres of the dumbbells are on a random-hexagonal-close-packed lattice, and the dumbbells are formed by taking random pairs of neighboring spheres. Using free-energy calculations, we determine the fluid-aperiodic crystal and periodic-aperiodic crystal coexistence regions for L/sigma>0.88 .

  17. The Crystal Structures of Two Novel Cadmium-Picolinic Acid ...

    African Journals Online (AJOL)

    NICO

    The structures are compared to expected solution species under the same conditions. The crystal structure of complex 1 exhibits a seven coordinate structure which contains a protonated picolinic acid ligand that bonds bidentately to the cadmium ion via both carboxylate oxygens. Two nitrates coordinate to the metal centre ...

  18. The crystal structure of the phosphatidylinositol 4-kinase IIalpha

    Czech Academy of Sciences Publication Activity Database

    Bäumlová, Adriana; Chalupská, Dominika; Rozycki, B.; Jovic, M.; Wisniewski, E.; Klíma, Martin; Dubánková, Anna; Kloer, D. P.; Nencka, Radim; Balla, T.; Bouřa, Evžen

    2015-01-01

    Roč. 22, č. 1 (2015), s. 5 ISSN 1211-5894. [Discussions in Structural Molecular Biology. Annual Meeting of the Czech Society for Structural Biology /13./. 19.03.2015-21.03.2015, Nové Hrady] EU Projects: European Commission(XE) 333916 - STARPI4K Institutional support: RVO:61388963 Keywords : PI4K IIalpha * crystal structure Subject RIV: CE - Biochemistry

  19. Synthesis and characterization of the structural and magnetic properties of new uranium and copper-based silicides and germanides: study of the physical and hydridation properties of some compounds belonging to the Gd-Ni-X systems, where X = Ga, Al, Sn

    International Nuclear Information System (INIS)

    Pechev, St.

    1998-01-01

    Three novel phases, U 3 Cu 4 Si 4 , U 3 Cu 4 Ge 4 and UCuGe 1,77 , were prepared in the U - Cu - X (X = Si or Ge) ternary system. Their structural and magnetic properties were investigated. The magnetic structures of the first two compounds were determined by neutron diffraction. Structural and magnetic behaviour transitions occur as copper substitutes silicon atoms in the UCu x Si 2-x (0,28 ≤ x ≤ 0,96) solid solution. Thus, the structure of the compositions changes in the α-ThSi 2 (tetragonal) → AlB 2 (hexagonal) → Ni 2 In(hexagonal) sequence while a transition from a nonmagnetic to ferromagnetic then antiferromagnetic behaviour is observed. The magnetic properties of the different compositions are governed by a Kondo - RKKY -type interactions competition. Crystallographic disorder and magnetic frustrations are at the origin of a spin glass state between the ferro- and antiferromagnetic areas. The investigations of the GdNi 3 X 2 (X =Ga, Al, Sn) compounds revealed that their structural and magnetic properties are strongly dependent on the nature of the X element as well as the on thermal treatment. A CaCu 5 → HoNi 2,6 Ga 2,4 - type structure transition and a ferro - to antiferromagnetic behaviour evolution are favoured by the increase of the X - atom size. A commensurate modulated crystal structure (described also as a a HoNi 2,6 Ga 2,4 x a HoNi 2,6 Ga 2,4 x 2c HoNi 2,6 Ga 2,4 -type superstructure) has been observed for GdNi 3 Al 2 . Hydrogen absorption in Gd 3 Ni 6 Al 2 and GdNi 3 Al 2 weakens the strength of the magnetic interactions. (author)

  20. Chiral Liquid Crystals: Structures, Phases, Effects

    Directory of Open Access Journals (Sweden)

    Ingo Dierking

    2014-06-01

    Full Text Available The introduction of chirality, i.e., the lack of mirror symmetry, has a profound effect on liquid crystals, not only on the molecular scale but also on the supermolecular scale and phase. I review these effects, which are related to the formation of supermolecular helicity, the occurrence of novel thermodynamic phases, as well as electro-optic effects which can only be observed in chiral liquid crystalline materials. In particular, I will discuss the formation of helical superstructures in cholesteric, Twist Grain Boundary and ferroelectric phases. As examples for the occurrence of novel phases the Blue Phases and Twist Grain Boundary phases are introduced. Chirality related effects are demonstrated through the occurrence of ferroelectricity in both thermotropic as well as lyotropic liquid crystals. Lack of mirror symmetry is also discussed briefly for some biopolymers such as cellulose and DNA, together with its influence on liquid crystalline behavior.

  1. Preparation and physical properties of the GdPr-123 system

    International Nuclear Information System (INIS)

    Yamani, Z.; Akhavan, M.

    1997-01-01

    The Gd-Pr solid solution of the '123' crystal structure, Gd 1-x Pr x Ba 2 Cu 3 O 7-y (GdPr-123) with 0.0 ≤ x ≤ 1.0 has been prepared by the standard solid-state reaction technique. Details of sample preparation and results of XRD, SEM, TGA, DT, M(μ 0 H), and X(T) measurements are reported. For x ≥ 0.45, GdPr-123 is non-superconducting down to 10 K and does not show 'metallic' conduction. Samples have a predominantly single-phase orthorhombic structure with Pmmm symmetry and a small percentage (approx. 1%) of the Ba sites are occupied by Pr ions in some Pr-rich samples. The lower critical field value measured lies in the range of 10 mT. The nominal valence of the Cu ion in the whole range of x is determined; at the metal - semiconductor boundary x cr approx. 0.45, which is smaller by only 0.18 than the value 2.33 of the fully oxygenated GdBa 2 Cu 3 O 7-y (Gd-123) system. However, the valence of Pr is 3.86+. We suggest that the increasing band filling and localization of states due to the disorder effects together with Pr doping could cause the observed metal-semiconducting transition; qualitatively this is the same as the oxygen depletion case. (author)

  2. Study on the thermoluminescent properties of K2YF5 and K2GdF5 crystals doped with optically active trivalent ions for gamma and neutrons dosimetry

    International Nuclear Information System (INIS)

    Silva, Edna Carla da

    2008-01-01

    In this work, the thermoluminescent (TL) properties of both double potassium yttrium fluoride (K 2 YF 5 ) and double potassium gadolinium fluoride (K 2 GdF 5 ) crystals doped with optically active rare earth ions were investigated from the point of view of gamma and neutron dosimetry. Crystalline platelets with thickness of about 1 mm, synthesized under hydrothermal conditions, were irradiated in order to study TL sensitivity, as well as dose and energy response, reproducibility and fading, in terms of Ce 3+ , Tb 3+ , Dy 3+ , e Pr 3+ concentrations. The K 2 YF 5 crystals doped with 1.0 at por cent Dy 3+ have been found to have an excellent linear TL response to X and gamma photons, in the range of 0.01 to 10 mGy. The TL output is comparable to that of CaS0 4 :Mn dosemeters. The main peak at 130 deg C has been found to have a TL response for 41.1 keV X-ray energy 32 times higher than that for 662 keV gamma rays. This fact points out that the K 2 Y 0.99 Dy 0.01 F 5 crystals have great potential for X-rays diagnostic and/or industrial radiography. On the other hand, the K 2 GdF 5 crystals doped with 5.0 at por cent Dy 3+ have been found to have the better TL response for gamma and fast neutron radiation, among the dopants studied. For gamma fields the TL response was linear for doses ranging from 0.1 to 200 mGy. The TL peak around 200 deg C can be deconvoluted into four individual peaks, all of them with linear behavior. For fast neutron radiation produced by an 241 Am B e source, the TL responses for doses ranging from 0.6 to 12 mSv were also linear and comparable to that of commercial TLD-600, irradiated at same conditions. The TL emission due to neutrons was in the high temperature range, above 200 deg C. These results points out that K 2 Gd 0.95 Dy 0.05 F 5 crystals are good candidates for use in neutron dosimetry applications. (author)

  3. The Structural Evolution of (Gd, Y)Ba2Cu3Ox Tapes With Zr Addition Made by Metal Organic Chemical Vapor Deposition

    Energy Technology Data Exchange (ETDEWEB)

    Lei, CH; Galstyan, E; Chen, YM; Shi, T; Liu, YH; Khatri, N; Liu, JF; Xiong, XM; Majkic, G; Selvamanickam, V

    2013-06-01

    Structural analysis of (Gd, Y) Ba2Cu3Ox tapes with Zr addition made by metal organic chemical vapor deposition has been conducted with transmission electron microscopy and X-ray diffraction. Zr content in the films was varied from 0 to 25% in the precursor. In all Zr-doped films, self-assembled nanocolumnar structures of BaZrO3 (BZO) were observed along the c-axis. The amount of BaZrO3 was found to increase steadily with Zr content. Additionally, planar BZO plates were found on the (001) plane of (Gd, Y) Ba2Cu3Ox film. The size and thickness of BZO plates were seen to increase with Zr doping level. Rare-earth copper oxide phases were observed to begin to emerge in the 20% Zr-doped film. Cross-sectional study of the interface between (Gd, Y)Ba2Cu3Ox and LaMnO3 cap layer revealed a thin discrete BZO layer on the LaMnO3 in the 20% Zr doped film.

  4. Luminescence characteristics of undoped and Eu-doped GdCa.sub.4./sub.O(BO.sub.3./sub.).sub.3./sub. single crystals and nanopowders

    Czech Academy of Sciences Publication Activity Database

    Solarz, P.; Nikl, Martin; Klos, A.; Lisiecki, R.; Ryba-Romanowski, W.; Rzepka, A.; Ganschow, S.; Pajaczkowska, A.

    2007-01-01

    Roč. 42, č. 12 (2007), s. 1308-1313 ISSN 0232-1300 R&D Projects: GA MŠk(CZ) 1M06002 Institutional research plan: CEZ:AV0Z10100521 Keywords : VUV * energy transfer * luminiscence * GdCOB Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.768, year: 2007

  5. Crystal growth and characterization of Tm doped mixed rare-earth aluminum perovskite

    Energy Technology Data Exchange (ETDEWEB)

    Totsuka, Daisuke, E-mail: totsuka@imr.tohoku.ac.jp [Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577 (Japan); Nihon Kessho Kogaku Co., Ltd., 810-5 Nobe-cho, Tatebayashi, Gunma 374-0047 (Japan); Yanagida, Takayuki [New Industry Creation Hatchery Center (NICHe), 6-6-10 Aoba, Aramaki, Aoba-ku, Sendai, Miyagi 980-8579 (Japan); Sugiyama, Makoto; Fujimoto, Yutaka; Yokota, Yuui [Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577 (Japan); Yoshikawa, Akira [Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, Miyagi 980-8577 (Japan); New Industry Creation Hatchery Center (NICHe), 6-6-10 Aoba, Aramaki, Aoba-ku, Sendai, Miyagi 980-8579 (Japan)

    2012-04-15

    Highlights: Black-Right-Pointing-Pointer (Lu{sub x}Gd{sub y}Y{sub 0.99-x-y}Tm{sub 0.01})AP single crystals were grown by the {mu}-PD method. Black-Right-Pointing-Pointer The grown crystals were single phase with perovskite structure (Pbnm). Significant segregation of Lu and Gd was detected in the growth direction. Black-Right-Pointing-Pointer Some absorption bands due to Tm{sup 3+}, Gd{sup 3+} and color centers were exhibited. Black-Right-Pointing-Pointer Radioluminescence spectra showed several emission peaks ascribed to Tm{sup 3+} and Gd{sup 3+}. -- Abstract: In this work, we present results of structural characterization and optical properties including radio luminescence of (Lu{sub x}Gd{sub y}Y{sub 0.99-x-y}Tm{sub 0.01})AP single crystal scintillators for (x, y) = (0.30, 0.19), (0, 0.19) and (0, 0) grown by the micro-pulling-down ({mu}-PD) method. The grown crystals were single phase materials with perovskite structure (Pbnm) as confirmed by XRD and had a good crystallinity. The distribution of the crystal constituents in growth direction was evaluated, and significant segregation of Lu and Gd was detected in (Lu{sub 0.30}Gd{sub 0.19}Y{sub 0.50}Tm{sub 0.01})AP sample. The crystals demonstrated 70% transmittance in visible wavelength range and some absorption bands due to Tm{sup 3+}, Gd{sup 3+} and color centers were exhibited in 190-900 nm. The radioluminescence measurement under X-ray irradiation demonstrated several emission peaks ascribed to 4f-4f transitions of Tm{sup 3+} and Gd{sup 3+}. The ratio of emission intensity in longer wavelength range was increased when Y was replaced by Lu or Gd.

  6. Synthesis, crystal and molecular structure of two biologically active aromatic sulfonamides and their hydrochloride salts

    Science.gov (United States)

    Remko, Milan; Kožíšek, Jozef; Semanová, Jana; Gregáň, Fridrich

    2010-06-01

    4-Sulfamoyl-N-(3-morpholinopropyl) benzamide (P10), N-(3-morpholinopropyl)benzene-1,4-disulfonamide (P20) and their hydrochloride salts (P11 and P22) were prepared. The X-ray molecular structure of these compounds was determined. The gas-phase structure of these drugs was computed using Becke3LYP/6-31G(d) and Becke3LYP/6-311 + G(d,p) model chemistries. The conformational behavior of these systems in water was examined using the solvation CPCM model. In the solid state, gas phase and in solution the conformations of the basic compounds P10 and P20 possess a characteristic L-shaped structure stabilized via an intramolecular hydrogen bonding system of the N sbnd H⋯N type. This hydrogen bond is not present in P11 and P22. A network of intermolecular hydrogen bonds mediated by the Cl atoms and crystal-packing forces in P11 and P22 stabilize a more extended structure in the solid state.

  7. Azo dicarboxylates are not conjugated: X-ray crystal structure and theoretical calculations on di-t-butylazodicarboxylate

    Science.gov (United States)

    Goh, Mean See; Rintoul, Llew; Pfrunder, Michael C.; McMurtrie, John C.; Arnold, Dennis P.

    2015-10-01

    The X-ray crystal structure of trans-di-t-butyl azodicarboxylate (DTBAD, 2) was determined and this revealed that the torsion angle between the Ndbnd N and Cdbnd O double bonds is 84.0(2)°, and that between the anti-disposed Cdbnd O vectors is 180°. This is the first report of the solid state structure of an azodicarboxylate ester. The molecule was subjected to Density Functional Theory geometry optimization at the B3LYP/6-31G(d) level in cyclohexane medium, and the global minimum structure agreed in principle with that determined in the solid state by crystallography. The N-C(O) torsion angle in the optimized structure is 107.7°, and the Cdbnd O vectors lie in an anti relationship. Similar calculations on the unknown cis-Ndbnd N isomer revealed an optimum geometry whose energy is predicted to lie only 11.9 kJ/mol higher than that of the trans isomer. M062X/6-311+G(d) model chemistry was used to determine relative electronic energies and to conduct Natural Bond Orbital (NBO) calculations. Exploration of the energetics of rotations about the N-C(O) bonds revealed a clear preference for near-orthogonality in azodicarboxylates, and suggests almost complete absence of classical conjugation between the neighbouring π bonds. Electronic transitions were simulated using the time-dependent DFT (TD-DFT) approach at the B3LYP/6-311+G(d) level, and the weak band in the near-UV for 2 in cyclohexane was reproduced in the calculations. The electronic isolation of the Ndbnd N bond may be important in the numerous applications of azodicarboxylates in organic synthesis, and the small energy difference between the trans and cis isomers implies the likely involvement of the latter in the successful photochemical diaza-Diels-Alder reaction of diethyl azodicarboxylate with 1,3-cyclohexadiene.

  8. Synthesis, crystal structures, hydrogen bonding graph-sets and ...

    African Journals Online (AJOL)

    Synthesis, crystal structures, hydrogen bonding graph-sets and theoretical studies of nickel (+II) co-ordinations with pyridine-2,6-dicarboxamide oxime. ... which crystallized in the monoclinic space group C2/c with a = 14.915(2), b = 0.895(2), c = 8.205(1) Å, β = 114.69(1), and Z = 4. The complex consists of discrete cations ...

  9. Crystal structures of two thiacalix[4]arene derivatives anchoring four ...

    Indian Academy of Sciences (India)

    Administrator

    Abstract. The crystal structures of two thiacalixarene derivatives anchoring thiadiazole functional groups at lower rim, C60H72O4S12N8 (1), C64H80O4S12N8 (2), have been determined by single crystal X-ray diffraction. The thiacalix[4]arene framework in both 1 and 2 adopts the 1,3-alternate conformation. Com- pound 1 ...

  10. Crystal structures of two thiacalix [4] arene derivatives anchoring ...

    Indian Academy of Sciences (India)

    The crystal structures of two thiacalixarene derivatives anchoring thiadiazole functional groups at lower rim, C60H72O4S12N8 (1), C64H80O4S12N8 (2), have been determined by single crystal X-ray diffraction. The thiacalix[4]arene framework in both 1 and 2 adopts the 1,3-alternate conformation. Compound 1 forms a 1-D ...

  11. Synthesis and crystal structure of [chlorobis(triphenylphospino) (p ...

    Indian Academy of Sciences (India)

    X-ray Structure of new copper(I)-thiosemicarbazone complex. 187. Table 1. Crystallographic data of complex 3. Empirical Formula. C44H38Cl2CuN3P2S. Formula Weight. 837.21. Temperature (K). 293(2). Wavelength (Å). 0.71073. Crystal system. Triclinic. Crystal size (mm). 0.3 x 0.2 x 0.2. Space group. P-1. Z, calculated. 2.

  12. Crystal structure and theoretical studies on quinoline phosphate

    Science.gov (United States)

    Ben Issa, T.; Ghalla, H.; Marzougui, S.; Benhamada, L.

    2017-12-01

    The crystal structure of (C9H7N) H3PO4 (QP) was determined from single crystals obtained by slow evaporation methods (space group Pī; a = 7.5508(3) Å, b = 7.9705(3) Å, c = 8.6849(3) Å; α = 77.3725(18)°, β = 82.6225(19)°, γ = 74.9829(19)°). The crystal structure of QP is built up from infinite hydrogen bonding inorganic chains of (H3PO4)n lay parallel to the an axis, which are also connected to the quinoline rings through hydrogen bonds in a 3D arrangement. The structure was examined through atoms in molecules (AIM) topological and Hirshfeld surface (HS) analyses and its molecular structure optimized by theoretical density functional (DFT) calculations. The QP observed IR absorptions between 4000 and 400 cm-1 were assigned on the basis of the calculated theoretical vibrational modes.

  13. Isolation, crystallization and crystal structure determination of bovine kidney Na(+),K(+)-ATPase.

    Science.gov (United States)

    Gregersen, Jonas Lindholt; Mattle, Daniel; Fedosova, Natalya U; Nissen, Poul; Reinhard, Linda

    2016-04-01

    Na(+),K(+)-ATPase is responsible for the transport of Na(+) and K(+) across the plasma membrane in animal cells, thereby sustaining vital electrochemical gradients that energize channels and secondary transporters. The crystal structure of Na(+),K(+)-ATPase has previously been elucidated using the enzyme from native sources such as porcine kidney and shark rectal gland. Here, the isolation, crystallization and first structure determination of bovine kidney Na(+),K(+)-ATPase in a high-affinity E2-BeF3(-)-ouabain complex with bound magnesium are described. Crystals belonging to the orthorhombic space group C2221 with one molecule in the asymmetric unit exhibited anisotropic diffraction to a resolution of 3.7 Å with full completeness to a resolution of 4.2 Å. The structure was determined by molecular replacement, revealing unbiased electron-density features for bound BeF3(-), ouabain and Mg(2+) ions.

  14. Band structures and localization properties of aperiodic layered phononic crystals

    Energy Technology Data Exchange (ETDEWEB)

    Yan Zhizhong, E-mail: zzyan@bit.edu.cn [Department of Applied Mathematics, Beijing Institute of Technology, Beijing 100081 (China); Zhang Chuanzeng [Department of Civil Engineering, University of Siegen, D-57078 Siegen (Germany)

    2012-03-15

    The band structures and localization properties of in-plane elastic waves with coupling of longitudinal and transverse modes oblique propagating in aperiodic phononic crystals based on Thue-Morse and Rudin-Shapiro sequences are studied. Using transfer matrix method, the concept of the localization factor is introduced and the correctness is testified through the Rytov dispersion relation. For comparison, the perfect periodic structure and the quasi-periodic Fibonacci system are also considered. In addition, the influences of the random disorder, local resonance, translational and/or mirror symmetries on the band structures of the aperiodic phononic crystals are analyzed in this paper.

  15. First-principles calculation of structural and energetic properties for A2Ti2O7 (A = Lu, Er, Y, Gd, Sm, Nd, La)

    International Nuclear Information System (INIS)

    Zhang, Z.L.; Xiao, H.Y.; Zu, Xiaotao T.; Gao, Fei; Weber, William J.

    2009-01-01

    A first-principles method has been employed to investigate the structural and energetic properties for A2Ti2O7 (A = Lu, Er, Y, Gd, Sm, Nd, La), including the formation energies of the cation antisite-pair, the anion Frenkel pair that defines anion-disorder, and the coupled cation antisite-pair/anion-Frenkel. It is proposed that the interaction may have more significant influence on the radiation resistance behavior of titanate pyrochlores, although the interactions are relatively much stronger than the interactions. It is found that the defect formation energies are not simple functions of the A-site cation radii. The formation energy of the cation antisite-pair increases continuously as the A-site cation varies from Lu to Gd, and then decreases continuously with the variation of the A-site cation from Gd to La, in excellent agreement with the radiation-resistance trend of the titanate pyrochlores. The band gaps in these pyrochlores were also measured, and the band gap widths changed continuously with cation radius.

  16. Structural characterization of Er(3+),Yb(3+)-doped Gd2O3 phosphor, synthesized using the solid-state reaction method, and its luminescence behavior.

    Science.gov (United States)

    Tamrakar, Raunak Kumar; Bisen, D P; Brahme, Nameeta

    2016-02-01

    We report the synthesis and structural characterization of Er(3+),Yb(3+)-doped Gd2O3 phosphor. The sample was prepared using the conventional solid-state reaction method, which is the most suitable method for large-scale production. The prepared phosphor sample was characterized using X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), Fourier transform infrared spectroscopy (FTIR), thermoluminescence (TL), photoluminescence (PL) and CIE techniques. For PL studies, the excitation and emission spectra of Gd2O3 phosphor doped with Er(3+) and Yb(3+) were recorded. The excitation spectrum was recorded at a wavelength of 551 nm and showed an intense peak at 276 nm. The emission spectrum was recorded at 276 nm excitation and showed peaks in all blue, green and red regions, which indicate that the prepared phosphor may act as a single host for white light-emitting diode (WLED) applications, as verified by International de I'Eclairage (CIE) techniques. From the XRD data, the calculated average crystallite size of Er(3+) and Yb(3+) -doped Gd2O3 phosphor is ~ 38 nm. A TL study was carried out for the phosphor using UV irradiation. The TL glow curve was recorded for UV, beta and gamma irradiations, and the kinetic parameters were also calculated. In addition, the trap parameters of the prepared phosphor were also studied using computerized glow curve deconvolution (CGCD). Copyright © 2015 John Wiley & Sons, Ltd.

  17. Orange-red emitting Gd2Zr2O7:Sm3+: Structure-property correlation, optical properties and defect spectroscopy

    Science.gov (United States)

    Gupta, Santosh K.; Reghukumar, C.; Sudarshan, K.; Ghosh, P. S.; Pathak, Nimai; Kadam, R. M.

    2018-05-01

    Local structure analysis of dopant ion, understanding host to dopant energy transfer dynamics and defects characterization in a doped material which plays an important role in the designing a highly efficient opto-electronic material. In this connection a new Sm3+ doped Gd2Zr2O7 pyrochlore material was synthesized using gel-combustion technique and was characterized systematically using X-ray diffraction (XRD), time resolved photoluminescence spectroscopy (TRPLS), positron annihilation lifetime spectroscopy (PALS) and density functional theory (DFT) based ab-initio calculation. Based on DFT site selective energetics calculation and luminescence decay measurement, it was observed that the Sm3+ was distributed at both Gd3+ and Zr4+ site with higher Sm3+ fraction at the Gd3+ site. PALS was used to probe the presence of defects in the phosphor. In this work intense orange-red emission is realized through manipulating the energy transfer from host defect emission (oxygen vacancies) to Sm3+ which allows color emission from green in undoped to orange-red in doped samples. Effect of dopant concentration and annealing temperature was probed using TRPLS and PALS. These all information is highly important for researcher looking to achieve pyrochlore based phosphor materials with high quantum yield.

  18. Crystal structure and thermal property of polyethylene glycol octadecyl ether

    International Nuclear Information System (INIS)

    Meng, Jie-yun; Tang, Xiao-fen; Li, Wei; Shi, Hai-feng; Zhang, Xing-xiang

    2013-01-01

    Highlights: ► The crystal structure of C18En for n ≥ 20 is a monoclinic system. ► Polyethylene glycol octadecyl ether crystallizes perfectly. ► The number of repeat units has significant effect on the melting, crystallizing temperature and enthalpy. ► The thermal stable temperature increases rapidly with increasing the number of repeat unit. - Abstract: The crystal structure, phase change property and thermal stable temperature (T d ) of polyethylene glycol octadecyl ether [HO(CH 2 CH 2 O) n C 18 H 37 , C18En] with various numbers of repeat units (n = 2, 10, 20 and 100) as phase change materials (PCMs) were investigated using temperature variable Fourier transformed infrared spectroscopy (FTIR), wide-angle X-ray diffraction (XRD), differential scanning calorimetry (DSC), and thermogravimetric analysis (TG). C18En crystallizes perfectly at 0 °C; and the crystal structure for n ≥ 20 is a monoclinic system. The number of repeat units has great effect on the phase change properties of C18En. The thermal stable temperature increases rapidly with increasing the number of repeat units. They approach to that of PEG-2000 as the number of repeat units is more than 10. T d increases rapidly with increasing the number of repeat units. C18En are a series of promising polymeric PCMs

  19. Structural and magnetic properties of melt-spun Y{sub 1−x}Gd{sub x}Co{sub 2} (0 ⩽ x ⩽ 1) alloys

    Energy Technology Data Exchange (ETDEWEB)

    Wisniewski, A.; Puzniak, R. [Institute of Physics, Polish Academy of Sciences, Aleja Lotnikow 32/46, PL-02-668 Warsaw (Poland); Śniadecki, Z. [Institute of Molecular Physics, Polish Academy of Sciences, ul. M. Smoluchowskiego 17, PL-60-179 Poznan (Poland); Institute of Nanotechnology, Karlsruhe Institute of Technology, 76 344 Eggenstein-Leopoldshafen (Germany); Musiał, A. [Institute of Molecular Physics, Polish Academy of Sciences, ul. M. Smoluchowskiego 17, PL-60-179 Poznan (Poland); NanoBioMedical Centre, Adam Mickiewicz University, ul. Umultowska 85, PL-61-614 Poznan (Poland); Jarek, M. [NanoBioMedical Centre, Adam Mickiewicz University, ul. Umultowska 85, PL-61-614 Poznan (Poland); Idzikowski, B. [Institute of Molecular Physics, Polish Academy of Sciences, ul. M. Smoluchowskiego 17, PL-60-179 Poznan (Poland)

    2015-01-05

    Highlights: • Substitution of Gd leads to a significant, linear increase in the Curie temperature. • Origin of the low temperature magnetic susceptibility maximum is due to the ordering induced by microstructure effects. • Melt-spun samples exhibit features both of superparamagnets and spin glasses. - Abstract: Structural and magnetic properties of a series of melt spun alloys Y{sub 1−x}Gd{sub x}Co{sub 2}, with x = 0, 0.2, 0.4, 0.5, 0.6, 0.8 and 1, were investigated. The studied samples were prepared by arc melting in argon atmosphere and next were synthesized in the melt-spinning process in the form of flakes. During the synthesis, large number of defects such as free volumes, vacancies, and alloyed atoms were introduced into the samples. It was found that magnetic properties of the studied samples are determined by two factors: the effect of Y substitution by Gd and by the impact of microstructure defects. The substitution of gadolinium leads to a significant, linear increase in the Curie temperature, T{sub C}, at which transition to paramagnetic phase occurs, T{sub C} = 75, 195, 245, 280 K, for the samples with x = 0.2, 0.4, 0.5, 0.6, respectively, and is above 340 K for the samples with x = 0.8 and 1. At lower temperatures, of about 20–30 K, an additional peak in ac susceptibility is observed. Position of this peak depends both on frequency and on Gd content. The origin of the low temperature maximum appears to be due to magnetic ordering induced by microstructure effects.

  20. Structural, electrical, dielectric and magnetic properties of Gd-Sn substituted Sr-hexaferrite synthesized by sol–gel combustion method

    Energy Technology Data Exchange (ETDEWEB)

    Ashiq, Muhammad Naeem, E-mail: naeemashiqqau@yahoo.com [Institute of Chemical Sciences, Bahauddin Zakariya University, Multan 60800 (Pakistan); Shakoor, Sajeela; Najam-ul-Haq, Muhammad [Institute of Chemical Sciences, Bahauddin Zakariya University, Multan 60800 (Pakistan); Warsi, Muhammad Farooq [Department of Chemistry, The Islamia University, Bahawalpur (Pakistan); Ali, Irshad [Department of Physics, Bahauddin Zakariya University, Multan 60800 (Pakistan); Shakir, Imran [BK 21 Physics Research Division, Department of Energy Science, Institute of Basic Science, Sungkyunkwan University, Suwon 440746 (Korea, Republic of); College of Engineering, King Saud University, PO Box 800, Riyadh 11421 (Saudi Arabia)

    2015-01-15

    The effect of Gd-Sn substitution on the structural, electrical and magnetic properties of Sr{sub 1−x}Gd{sub x} Fe{sub 12−y}Sn{sub y} O{sub 19} (where x=0.00, 0.025, 0.05, 0.075, 0.1) and (y=0.00, 0.25, 0.5, 0.75, 1) prepared by the sol–gel combustion method has been investigated. The XRD analysis shows the presence of Fe{sub 2}O{sub 3} phase at higher substitution. The average crystallite size obtained lies between 19–42 nm which is beneficial in obtaining suitable signal-to-noise ratio in high density recording media. The FTIR spectra of annealed samples of SrFe{sub 12}O{sub 19}, Sr{sub 0.95}Gd{sub 0.05} Fe{sub 11.5}Sn{sub 0.5}O{sub 19} show that strontium hexaferrite nanoparticles have been synthesized successfully. DC electrical resistivity shows metal-to-semiconductor transition with temperature. The value of transition temperature increases with dopant content. Room temperature dc resistivity and energy of activation decreases while drift mobility increases on increasing the dopant concentration. The magnetic properties such as saturation magnetization (Ms), remanence (Mr) and coercivity (Hc) decreases with increasing the dopant concentration. - Highlights: • Sol–gel method has been employed for the synthesis of single phase hexaferrites nanomaterials. • Dielectric parameters show some relaxation behavior at high frequencies. • Electrical resistivity decrease with the Gd-Sn content. • The synthesized materials are beneficial for recording media.

  1. Ytterbium- and neodymium-doped vanadate laser hose crystals having the apatite crystal structure

    Science.gov (United States)

    Payne, Stephen A.; Kway, Wayne L.; DeLoach, Laura D.; Krupke, William F.; Chai, Bruce H. T.

    1994-01-01

    Yb.sup.3+ and Nd.sup.3+ doped Sr.sub.5 (VO.sub.4).sub.3 F crystals serve as useful infrared laser media that exhibit low thresholds of oscillation and high slope efficiencies, and can be grown with high optical quality. These laser media possess unusually high absorption and emission cross sections, which provide the crystals with the ability to generate greater gain for a given amount of pump power. Many related crystals such as Sr.sub.5 (VO.sub.4).sub.3 F crystals doped with other rare earths, transition metals, or actinides, as well as the many structural analogs of Sr.sub.5 (VO.sub.4).sub.3 F, where the Sr.sup.2+ and F.sup.- ions are replaced by related chemical species, have similar properties.

  2. On the influence of crystal structure on the electromagnetic shower development in the lead tungstate crystals

    Science.gov (United States)

    Baryshevsky, V. G.; Haurylavets, V. V.; Korjik, M. V.; Lobko, A. S.; Mechinsky, V. A.; Sytov, A. I.; Tikhomirov, V. V.; Uglov, V. V.

    2017-07-01

    The development of high-energy electromagnetic showers in long oriented lead tungstate crystals, accelerated by the effects induced by the strong field of atomic strings, is simulated for the first time. For that the characteristics of pair production and gamma-radiation by electrons or positrons were first simulated by the direct application of Baier-Katkov formulae in a thin PWO crystal to derive the scaling coefficients of the corresponding Bethe-Heitler cross sections to be incorporated into GEANT4 for the simulation of the electromagnetic shower development in a long crystal. Simulation results demonstrate the significant influence of the crystal structure on the e± and gamma-quanta registration processes in the existing homogeneous electromagnetic calorimeters and gamma-telescopes as well as wide possibilities of improving their performance in future developments.

  3. The crystal structure of tRNA

    Indian Academy of Sciences (India)

    Madhu

    determination of the 3D structure of the tRNA (in 1974) has not been recognized with such distinction. ... structure: these being led by Aaron Klug at the MRC. Laboratory of Molecular Biology (LMB), Cambridge, UK, ..... by-product of the tRNAPhe structure was the first detailed chemical picture of a G–U base pair in a double ...

  4. Synthesis, crystal structure and Thermogravimetry of ortho-phthalic ...

    Indian Academy of Sciences (India)

    Abstract. Coordination polymer of Cu(II) bridged by o-phthalic acid alone is not known. The reaction of. CuCl2.2H2O with (2-butoxycarbonyl)benzoic acid yielded three dimensional coordination polymer bridged by o-phthalic acid. X-ray crystal structure shows structure with monoclinic P21/c space group. o-Phthalic acid.

  5. Crystal structure, characterization and magnetic properties of a 1D ...

    Indian Academy of Sciences (India)

    Single crystal X-ray structural characterization revealsthat the side arm carboxylate group of the coordinated Schiff base exhibits a μ 1 , 3 -bridging mode and connectsthe neighbouring copper(II) ions leading to a zigzag 1D chain structure where the copper(II) ions displaydistorted square pyramidal geometries. Variable ...

  6. Crystal structure and elastic constants of Dharwar cotton fibre using ...

    Indian Academy of Sciences (India)

    Wide-angle X-ray scattering (WAXS) recordings were carried out on raw Dharwar cotton fibres available in Karnataka. Using this data and employing linked atom least squares (LALS) method, we report here the molecular and crystal structure of these cotton fibres. Employing structural data, we have computed elastic ...

  7. Crystal structure and ionic conductivity of a new bismuth tungstate,

    Indian Academy of Sciences (India)

    Unknown

    43. Dedicated to Prof J Gopalakrishnan on his 62nd birthday. *For correspondence. Crystal structure and ionic conductivity of a new bismuth tungstate,. Bi3W2O10⋅5. B MUKTHA and T N GURU ROW*. Solid State and Structural Chemistry Unit, Indian Institute of Science, Bangalore 560 012 e-mail: ssctng@sscu.iisc.ernet.in.

  8. Crystal structure and elastic constants of Dharwar cotton fibre using ...

    Indian Academy of Sciences (India)

    WINTEC

    Abstract. Wide-angle X-ray scattering (WAXS) recordings were carried out on raw Dharwar cotton fibres available in Karnataka. Using this data and employing linked atom least squares (LALS) method, we report here the molecular and crystal structure of these cotton fibres. Employing structural data, we have computed.

  9. Band structure peculiarities of magnetic photonic crystals

    Science.gov (United States)

    Gevorgyan, A. H.; Golik, S. S.

    2017-10-01

    In this work we studied light diffraction in magneto-photonic crystals (MPC) having large magneto-optical activity and modulation large depth. The case of arbitrary angles between the direction of the external static magnetic field and the normal to the border of the MPC layer is considered. The problem is solved by Ambartsumian's modified layer addition method. It is found that there is a new type of non-reciprocity, namely, the relation R (α) ≠ R (- α) takes place, where R is the reflection coefficient, and α is the incidence angle. It is shown the formation of new photonic band gap (PBG) at oblique incidence of light, which is not selective for the polarization of the incident light, in the case when the external magnetic field is directed along the medium axis. Such a system can be used as: a tunable polarization filter, polarization mirror, circular (elliptical) polarizer, tunable optical diode, etc.

  10. Crystal structure of 4-methylsulfanyl-2-phenylquinazoline

    Directory of Open Access Journals (Sweden)

    Mohammed B. Alshammari

    2014-08-01

    Full Text Available In the title compound, C15H12N2S, the methylthioquinazoline group is planar with the methyl C displaced by only 0.116 (3 Å from the plane of the quinazoline moiety. The dihedral angle between the phenyl ring and the quinazoline ring system is 13.95 (5°. In the crystal, each molecule is linked by π–π stacking between to two adjacent inversion-related molecules. On one side, the inverted quinazoline groups interact with a centroid–centroid distance of 3.7105 (9 Å. On the other side, the quinazoline group interacts with the pyrimidine and phenyl rings of the second neighbour with centroid–centroid distances of 3.5287 (8 and 3.8601 (9 Å, respectively.

  11. Cambridge Structural Database as a tool for studies of general structural features of organic molecular crystals

    International Nuclear Information System (INIS)

    Kuleshova, Lyudmila N; Antipin, Mikhail Yu

    1999-01-01

    The review surveys and generalises data on the use of the Cambridge Structural Database (CSD) for studying and revealing general structural features of organic molecular crystals. It is demonstrated that software and facilities of the CSD allow one to test the applicability of a number of known concepts of organic crystal chemistry (the principle of close packing, the frequency of occurrence of space groups, the preferred formation of centrosymmetrical molecular crystals, etc.) on the basis of abundant statistical data. Examples of the use of the Cambridge Structural Database in engineering of molecular crystals and in the systematic search for compounds with specified properties are given. The bibliography includes 122 references.

  12. Thermal properties of UO2 - Gd2O3 fuel

    International Nuclear Information System (INIS)

    Kim, G. S.; Yang, J. H.; Kang, K. W.; Kim, Y. M.; Song, G. W.

    2000-01-01

    The thermal properties (thermal conductivity, oxygen potential and thermal expansion) of UO 2 -Gd 2 O 3 fuels were measured by the laser-flash, TGA and dilatometry method. The thermal conductivity decreased with Gd content, but the oxygen potential and thermal expansion increased with Gd content. Substitution of Gd +3 ion in UO 2 structure increases the scattering site for thermal phonon propagation and thereby decreases the thermal conductivity. The oxygen potential of Gd-doped UO 2 increase mainly because the Gd +3 ions, which are inert to oxidation, make it difficult for oxygen interstitials to access just near them

  13. Structure and properties of MTiOXO sub 4 crystals

    CERN Document Server

    Latham, T J

    2000-01-01

    linked to chains of particular atoms along the three crystallographic axes. Dielectric measurements of a series of arsenate crystals and various doped phosphate crystals demonstrate that MTiOXO sub 4 isomorphs exhibit dielectric relaxation of a non-Debye type and appear to conform to the hopping charge-carrier and low frequency dispersion response models. A reduction in the ionic conductivity is observed in the arsenate crystals and phosphate crystals doped with trivalent ions. Arrhenius plots indicate that the activation energies of the mixed cation arsenate crystals are significantly higher than the other KTiOPO sub 4 isomorphs. This observation suggests that the modified oxygen framework in these mixed arsenate crystals contributes intrinsically to the large activation energies required for ionic conduction. This thesis is a study of the structural, optical and electrical properties of MTiOXO sub 4 crystals, where M is a monovalent cation such as K, Rb etc and X is P or As. Low and high-temperature single-...

  14. Crystal chemistry and thermal expansion studies of [(U{sub 0.1}Th{sub 0.9}){sub 1−y}Gd{sub y}]O{sub 2+x}, (y = 0.1–0.4)

    Energy Technology Data Exchange (ETDEWEB)

    Keskar, Meera [Fuel Chemistry Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Kasar, U.M. [Product Development Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Krishnan, K.; Dahale, N.D. [Fuel Chemistry Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Sali, S.K., E-mail: sksali@barc.gov.in [Fuel Chemistry Division, Bhabha Atomic Research Centre, Mumbai 400085 (India); Kannan, S. [Fuel Chemistry Division, Bhabha Atomic Research Centre, Mumbai 400085 (India)

    2014-09-15

    Phase relations and defect structures in (U{sub 0.1}Th{sub 0.9})O{sub 2}–GdO{sub 1.5} quaternary system were studied at 1673 K. Different phases and their compositions, obtained on heating the oxides in different atmospheres were examined by powder X-ray diffraction and chemical analysis, respectively. The region of existence of fluorite type solid solutions was determined. The cubic lattice parameter of the solid solution, [(U{sub 0.1}Th{sub 0.9}){sub 1−y}Gd{sub y}]O{sub 2+x}, in single phase region (0 ⩽ y ⩽ 0.4) could be expressed in a linear equation of x and y as: a{sub 0} (Å) = 5.581 − 0.228x − 0.198y for x < 0 O/U analysis and simple ionic model of the quaternary solid solutions indicate the oxidation of U{sup +4} to a mixture of U{sup +5} and U{sup +6}. High temperature XRD studies of FCC structured [(U{sub 0.1}Th{sub 0.9}){sub 1−y}Gd{sub y}]O{sub 2+x} showed positive thermal expansion between 298 K and 1273 K.

  15. Survey and analysis of crystal polymorphism in organic structures

    Directory of Open Access Journals (Sweden)

    Kortney Kersten

    2018-03-01

    Full Text Available With the intention of producing the most comprehensive treatment of the prevalence of crystal polymorphism among structurally characterized materials, all polymorphic compounds flagged as such within the Cambridge Structural Database (CSD are analysed and a list of crystallographically characterized organic polymorphic compounds is assembled. Classifying these structures into subclasses of anhydrates, salts, hydrates, non-hydrated solvates and cocrystals reveals that there are significant variations in polymorphism prevalence as a function of crystal type, a fact which has not previously been recognized in the literature. It is also shown that, as a percentage, polymorphic entries are decreasing temporally within the CSD, with the notable exception of cocrystals, which continue to rise at a rate that is a constant fraction of the overall entries. Some phenomena identified that require additional scrutiny include the relative prevalence of temperature-induced phase transitions among organic salts and the paucity of polymorphism in crystals with three or more chemical components.

  16. Static and Dynamic Structure Analyses of Polymer Crystals

    Science.gov (United States)

    Tashiro, Kohji

    Recent development in static and dynamic structure analyses of polymer crystals has been reviewed. Various methods were developed to enhance the reliability of static structure analysis. Usage of synchrotron high-energy X-ray beam allowed us to increase the total number of observed X-ray reflections by one order. Wide-angle neutron diffraction revealed the hydrogen atomic positions accurately, making it possible to evaluate the mechanical property of polymer crystals quantitatively. Time-resolved measurements of wide-angle and small-angle X-ray scatterings as well as infrared and Raman spectra have revealed the structural revolution processes as seen in the studies of isothermal crystallization and mechanical deformation processes.

  17. Static and dynamic structure analyses of polymer crystals

    International Nuclear Information System (INIS)

    Tashiro, Kohji

    2011-01-01

    Recent development in static and dynamic structure analyses of polymer crystals has been reviewed. Various methods were developed to enhance the reliability of static structure analysis. Usage of synchrotron high-energy X-ray beam allowed us to increase the total number of observed X-ray reflections by one order. Wide-angle neutron diffraction revealed the hydrogen atomic positions accurately, making it possible to evaluate the mechanical property of polymer crystals quantitatively. Time-resolved measurements of wide-angle and small-angle X-ray scatterings as well as infrared and Raman spectra have revealed the structural revolution processes as seen in the studies of isothermal crystallization and mechanical deformation processes. (author)

  18. Crystal structure of TlU3OF11 oxyfluoride

    International Nuclear Information System (INIS)

    Hsini, S.; Caignol, E.; Metin, J.; Avignant, D.; Cousseins, J.C.

    1986-01-01

    The TlU 3 OF 11 oxyfluoride crystallizes in the monoclinic system with unit-cell parameters a=14.051, A, b=8.106, A, c=8.389, A, β=90.00 and space group Cm (No.8), Z=4. Its crystal structure has been determined from single crystal X-ray diffraction data collected with a Nonius Cad 4 automatic diffractometer and refined to a conventional R=0.060 from 1526 independent reflections. The structure consists of double layers of edge-shared and corner-shared UOF 8 distorted tricapped trigonal prisms running perpendicularly to the c axis. This stacking delimits channels within lie the Tl + ions. The structure analysis using different methods for evaluating the valence-bond distributions has been carried out and has shown an ordered oxygen-fluorine distribution within the anionic sublattice [fr

  19. High-Q microwave resonators with a photonic crystal structure

    International Nuclear Information System (INIS)

    Schuster, M.

    2001-08-01

    The localisation of electromagnetic energy at a defect in a photonic crystal is similar to a well known effect employed to construct high-Q microwave resonators: In a whispering gallery (WHG-) mode resonator the high Q-factor is achieved by localisation of the electromagnetic field energy by total reflection inside a disk made of dielectric material. The topic of this work is to demonstrate, that WHG-like modes can exist in an air defect in a photonic crystal that extends over several lattice periods; and that a high-Q microwave resonator can be made, utilizing these resonant modes. In numerical simulations, the transmission properties of a photonic crystal structure with hexagonal lattice symmetry have been investigated with a transfer-matrix-method. The eigenmodes of a defect structure in a photonic crystal have been calculated with a quasi-3d finite element integration technique. Experimental results confirm the simulated transmission properties and show the existence of modes inside the band gap, when a defect is introduced in the crystal. Resonator measurements show that a microwave resonator can be operated with those defect modes. It was found out that the main losses of the resonator were caused by bad microwave properties of the used dielectric material and by metal losses on the top and bottom resonator walls. Furthermore, it turned out that the detection of the photonic crystal defect mode was difficult because of a lack of simulation possibilities and high housing mode density in the resonator. (orig.)

  20. A crystal structure prediction enigma solved

    DEFF Research Database (Denmark)

    Hoser, Anna Agnieszka; Sovago, Ioana; Lanzac, A.

    2017-01-01

    The seemingly unpredictable structure of gallic acid monohydrate form IV has been investigated using accurate X-ray diffraction measurements at temperatures of 10 and 123 K. The measurements demonstrate that the structure is commensurately modulated at 10 K and disordered at higher temperatures...

  1. Solving Crystal Structures from Powder Diffraction Data

    DEFF Research Database (Denmark)

    Christensen, A. Nørlund; Lehmann, M. S.; Nielsen, Mogens

    1985-01-01

    High resolution powder data from both neutron and X-ray (synchrotron) sources have been used to estimate the possibility of direct structure determination from powder data. Two known structures were resolved by direct methods with neutron and X-ray data. With synchrotron X-ray data, the measured ...

  2. The crystal structure of urea nitrate

    NARCIS (Netherlands)

    Harkema, Sybolt; Feil, D.

    1969-01-01

    The structure of urea nitrate has been solved, by the use of three-dimensional X-ray data. Data were collected using Cu Ke and Mo K0~ radiations. The structure consists of layers with urea and nitrate groups held together by hydrogen bonds. The positions of all hydrogen atoms were found. The final R

  3. Crystal structure of aspartame anhydrate from powder diffraction data. Structural aspects of the dehydration process of aspartame

    NARCIS (Netherlands)

    Guguta, C.; Meekes, H.L.M.; Gelder, R. de

    2006-01-01

    Aspartame has three pseudo-polymorphic forms, two hydrates and a hemi-hydrate, for which crystal structures were determined from single-crystal diffraction data. This paper presents the crystal structure of the anhydrate, which was obtained by dehydrating the hemi-hydrate. The crystal structure of

  4. Polymorph identification and crystal structure determination by a combined crystal structure prediction and transmission electron microscopy approach.

    Science.gov (United States)

    Eddleston, Mark D; Hejczyk, Katarzyna E; Bithell, Erica G; Day, Graeme M; Jones, William

    2013-06-10

    Electron diffraction offers advantages over X-ray based methods for crystal structure determination because it can be applied to sub-micron sized crystallites, and picogram quantities of material. For molecular organic species, however, crystal structure determination with electron diffraction is hindered by rapid crystal deterioration in the electron beam, limiting the amount of diffraction data that can be collected, and by the effect of dynamical scattering on reflection intensities. Automated electron diffraction tomography provides one possible solution. We demonstrate here, however, an alternative approach in which a set of putative crystal structures of the compound of interest is generated by crystal structure prediction methods and electron diffraction is used to determine which of these putative structures is experimentally observed. This approach enables the advantages of electron diffraction to be exploited, while avoiding the need to obtain large amounts of diffraction data or accurate reflection intensities. We demonstrate the application of the methodology to the pharmaceutical compounds paracetamol, scyllo-inositol and theophylline. Copyright © 2013 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  5. Crystal-Size-Dependent Structural Transitions in Nanoporous Crystals: Adsorption-Induced Transitions in ZIF-8

    KAUST Repository

    Zhang, Chen

    2014-09-04

    © 2014 American Chemical Society. Understanding the crystal-size dependence of both guest adsorption and structural transitions of nanoporous solids is crucial to the development of these materials. We find that nano-sized metal-organic framework (MOF) crystals have significantly different guest adsorption properties compared to the bulk material. A new methodology is developed to simulate the adsorption and transition behavior of entire MOF nanoparticles. Our simulations predict that the transition pressure significantly increases with decreasing particle size, in agreement with crystal-size-dependent experimental measurements of the N2-ZIF-8 system. We also propose a simple core-shell model to examine this effect on length scales that are inaccessible to simulations and again find good agreement with experiments. This study is the first to examine particle size effects on structural transitions in ZIFs and provides a thermodynamic framework for understanding the underlying mechanism.

  6. Crystal Structure-Ionic Conductivity Relationships in Doped Ceria Systems

    DEFF Research Database (Denmark)

    Omar, Shobit; Wachsman, Eric D.; Jones, Jacob L.

    2009-01-01

    In the past, it has been suggested that the maximum ionic conductivity is achieved in ceria, when doped with an acceptor cation that causes minimum distortion in the cubic fluorite crystal lattice. In the present work, this hypothesis is tested by measuring both the ionic conductivity and elastic...... lattice strain of 10 mol% trivalent cation-doped ceria systems at the same temperatures. A consistent set of ionic conductivity data is developed, where the samples are synthesized under similar experimental conditions. On comparing the grain ionic conductivity, Nd0.10Ce0.90O2−δ exhibits the highest ionic...... conductivity among other doped ceria systems. The grain ionic conductivity is around 17% higher than that of Gd0.10Ce0.90O2−δ at 500°C, in air. X-ray diffraction profiles are collected on the sintered powder of all the compositions, from room temperature to 600°C, in air. From the lattice expansion data...

  7. The crystal structure of GXGD membrane protease FlaK

    Energy Technology Data Exchange (ETDEWEB)

    Hu, Jian; Xue, Yi; Lee, Sangwon; Ha, Ya (Yale-MED)

    2011-09-20

    The GXGD proteases are polytopic membrane proteins with catalytic activities against membrane-spanning substrates that require a pair of aspartyl residues. Representative members of the family include preflagellin peptidase, type 4 prepilin peptidase, presenilin and signal peptide peptidase. Many GXGD proteases are important in medicine. For example, type 4 prepilin peptidase may contribute to bacterial pathogenesis, and mutations in presenilin are associated with Alzheimer's disease. As yet, there is no atomic-resolution structure in this protease family. Here we report the crystal structure of FlaK, a preflagellin peptidase from Methanococcus maripaludis, solved at 3.6 {angstrom} resolution. The structure contains six transmembrane helices. The GXGD motif and a short transmembrane helix, helix 4, are positioned at the centre, surrounded by other transmembrane helices. The crystal structure indicates that the protease must undergo conformational changes to bring the GXGD motif and a second essential aspartyl residue from transmembrane helix 1 into close proximity for catalysis. A comparison of the crystal structure with models of presenilin derived from biochemical analysis reveals three common transmembrane segments that are similarly arranged around the active site. This observation reinforces the idea that the prokaryotic and human proteases are evolutionarily related. The crystal structure presented here provides a framework for understanding the mechanism of the GXGD proteases, and may facilitate the rational design of inhibitors that target specific members of the family.

  8. The Crystal Structure of GXGD Membrane Protease FlaK

    Energy Technology Data Exchange (ETDEWEB)

    J Hu; Y Xue; S Lee; Y Ha

    2011-12-31

    The GXGD proteases are polytopic membrane proteins with catalytic activities against membrane-spanning substrates that require a pair of aspartyl residues. Representative members of the family include preflagellin peptidase, type 4 prepilin peptidase, presenilin and signal peptide peptidase. Many GXGD proteases are important in medicine. For example, type 4 prepilin peptidase may contribute to bacterial pathogenesis, and mutations in presenilin are associated with Alzheimer's disease. As yet, there is no atomic-resolution structure in this protease family. Here we report the crystal structure of FlaK, a preflagellin peptidase from Methanococcus maripaludis, solved at 3.6 {angstrom} resolution. The structure contains six transmembrane helices. The GXGD motif and a short transmembrane helix, helix 4, are positioned at the centre, surrounded by other transmembrane helices. The crystal structure indicates that the protease must undergo conformational changes to bring the GXGD motif and a second essential aspartyl residue from transmembrane helix 1 into close proximity for catalysis. A comparison of the crystal structure with models of presenilin derived from biochemical analysis reveals three common transmembrane segments that are similarly arranged around the active site. This observation reinforces the idea that the prokaryotic and human proteases are evolutionarily related. The crystal structure presented here provides a framework for understanding the mechanism of the GXGD proteases, and may facilitate the rational design of inhibitors that target specific members of the family.

  9. Fine structure of fields in 2D photonic crystal waveguides

    DEFF Research Database (Denmark)

    Lavrinenko, Andrei; Volkov, V. S.; Bozhevolnyi, S. I.

    2006-01-01

    We resolve fine structure of fields in a single-row missing photonic crystal waveguide by finite-difference time-domain modelling and SNOM measurements. Both linear dispersion and slow-light regimes in proximity of the cutoff are addressed in the analysis.......We resolve fine structure of fields in a single-row missing photonic crystal waveguide by finite-difference time-domain modelling and SNOM measurements. Both linear dispersion and slow-light regimes in proximity of the cutoff are addressed in the analysis....

  10. Synthesis, crystal structure and biological activity of novel diester cyclophanes

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Pengfei; Yang, Bingqin; Fang, Xianwen; Cheng, Zhao; Yang, Meipan, E-mail: yangbq@nwu.edu.cn [Department of Chemistry, Key Laboratory of Synthetic and Natural Functional Molecule Chemistry, Northwest University, Shaanxi (China)

    2012-10-15

    A series of novel diester cyclophanes was synthesized by esterification of 1,2-benzenedicarbonyl chloride with eight different diols under high dilution conditions. The structures of the compounds were verified by elemental analysis, {sup 1}H nuclear magnetic resonance (NMR), IR spectroscopy and high resolution mass spectrometry (HRMS). The crystal structures of two compounds were characterized by single crystal X-ray diffractometry (XRD). All the new cyclophanes were evaluated for biological activities and the results showed that some of these compounds have low antibacterial or antifungal activities (author)

  11. On structure of some laminated crystals with organic molecules

    International Nuclear Information System (INIS)

    Volodina, G.F.; Ivanova, V.Ya.; Malinovskij, T.I.

    1982-01-01

    A survey is made of papers dealing with intercalation of organic molecules into crystals of dihalcogenides of some transition metals (TaS 2 , TiS 2 , NbS 2 , ZrS 2 , TaSe 2 ), variation of their structure and physical properties. Among the used intercalates ammonia, pyridine, aniline and other aromatic amines proved to be most satisfactory from the viewpoint of reaction rate and product stability. A possibility is discussed of intercalation into PbI 2 and CdI 2 crystals that are of the same structural type as dihalcogenides

  12. Crystal structure of 2-methoxy-1-nitronaphthalene

    Directory of Open Access Journals (Sweden)

    Hasna Yassine

    2015-10-01

    Full Text Available The asymmetric unit of the title compound, C11H9NO3, contains two molecules, A and B. In molecule A, the dihedral angle between the planes of the naphthalene ring system (r.m.s. deviation = 0.003 Å and the nitro group is 89.9 (2°, and the C atom of the methoxy group deviates from the naphthyl plane by 0.022 (2 Å. Equivalent data for molecule B are 0.008 Å, 65.9 (2° and −0.198 (2 Å, respectively. In the crystal, molecules are linked by weak C—H...O interactions, forming [100] chains of alternating A and B molecules. Weak aromatic π–π stacking contacts, with a range of centroid–centroid distances from 3.5863 (9 to 3.8048 (9 Å, are also observed.

  13. Systematic analysis of crystal and molecular structures

    Czech Academy of Sciences Publication Activity Database

    Hašek, Jindřich; Dohnálek, Jan

    2012-01-01

    Roč. 19, č. 2 (2012), s. 86-87 ISSN 1211-5894. [Struktura 2012. Kolokvium Krystalografické společnosti. 11.06.2012-14.06.2012, Klatovy] R&D Projects: GA ČR GA310/09/1407 Institutional research plan: CEZ:AV0Z40500505 Institutional support: RVO:61389013 Keywords : structure databases * structure-function relations * organic and inorganic materials Subject RIV: EE - Microbiology, Virology

  14. Photonics of liquid-crystal structures: A review

    Energy Technology Data Exchange (ETDEWEB)

    Palto, S. P., E-mail: palto@online.ru; Blinov, L. M.; Barnik, M. I.; Lazarev, V. V.; Umanskii, B. A.; Shtykov, N. M. [Russian Academy of Sciences, Shubnikov Institute of Crystallography (Russian Federation)

    2011-07-15

    The original results of studies of the electro-optical and laser effects which have been performed at the Laboratory of Liquid Crystals of the Institute of Crystallography, Russian Academy of Sciences, over the last few years are reviewed. Cholesteric liquid crystals as vivid representatives of photonic structures and their behavior in an electric field are considered in detail. The formation of higher harmonics in the periodic distribution of the director field in a helical liquid crystal structure and, correspondingly, the new (anharmonic) mode of electro-optical effects are discussed. Another group of studies is devoted to bistable light switching by an electric field in chiral nematics. Polarization diffraction gratings controlled by an electric field are also considered. The results of studies devoted to microlasers on various photonic structures with cholesteric and nematic liquid crystals are considered in detail. Particular attention is given to the new regime: leaky-mode lasing. Designs of liquid crystal light amplifiers and their polarization, field, and spectral characteristics are considered in the last section.

  15. Investigation of Gd compounds using synchrotron radiation

    International Nuclear Information System (INIS)

    Tyszka, B.; Szade, J.; Burian, W.; Skorek, G.; Deniszczyk, J.; Sikora, M.; Zajac, D.; Kapusta, Cz.; Matteucci, M.; Bondino, F.; Zacchigna, M.; Zangrando, M.

    2005-01-01

    The electronic structure of ferromagnetic compound GdTiGe has been investigated using element sensitive methods-X-ray absorption spectroscopy (XAS), X-ray magnetic circular dichroism (XMCD) and resonant inelastic X-ray scattering (RIXS). Additionally, another ferromagnet GdTiSi has been studied using XMCD. XMCD revealed a strong dichroic signal at Gd L 2 and L 3 edges, which can be related to polarisation of Gd 5d band. XAS at Ti L 2,3 edges has exhibited a structure which appeared to be in general agreement with the LAPW calculations. RIXS spectra have shown some resonance features for photon energies close to Ti L 2 and Gd M 5 edges

  16. CRYSTAL STRUCTURE ANALYSIS OF A PUTATIVE OXIDOREDUCTASE FROM KLEBSIELLA PNEUMONIAE

    Energy Technology Data Exchange (ETDEWEB)

    Baig, M.; Brown, A.; Eswaramoorthy, S.; Swaminathan, S.

    2009-01-01

    Klebsiella pneumoniae, a gram-negative enteric bacterium, is found in nosocomial infections which are acquired during hospital stays for about 10% of hospital patients in the United States. The crystal structure of a putative oxidoreductase from K. pneumoniae has been determined. The structural information of this K. pneumoniae protein was used to understand its function. Crystals of the putative oxidoreductase enzyme were obtained by the sitting drop vapor diffusion method using Polyethylene glycol (PEG) 3350, Bis-Tris buffer, pH 5.5 as precipitant. These crystals were used to collect X-ray data at beam line X12C of the National Synchrotron Light Source (NSLS) at Brookhaven National Laboratory (BNL). The crystal structure was determined using the SHELX program and refi ned with CNS 1.1. This protein, which is involved in the catalysis of an oxidation-reduction (redox) reaction, has an alpha/beta structure. It utilizes nicotinamide adenine dinucleotide phosphate (NADP) or nicotine adenine dinucleotide (NAD) to perform its function. This structure could be used to determine the active and co-factor binding sites of the protein, information that could help pharmaceutical companies in drug design and in determining the protein’s relationship to disease treatment such as that for pneumonia and other related pathologies.

  17. Synthesis and characterization of electrolyte-grade 10%Gd-doped ceria thin film/ceramic substrate structures for solid oxide fuel cells

    DEFF Research Database (Denmark)

    Chourashiya, M. G.; Bharadwaj, S. R.; Jadhav, L. D.

    2010-01-01

    In the present research, spray pyrolysis technique is employed to synthesize 10%Gd-doped ceria (GDC) thin films on ceramic substrates with an intention to use the "film/substrate" structure in solid oxide fuel cells. GDC films deposited on GDC substrate showed enhanced crystallite formation....... In case of NiO-GDC composite substrate, the thickness of film was higher (∼ 13 μm) as compared to the film thickness on GDC substrate (∼ 2 μm). The relative density of the films deposited on both the substrates was of the order of 95%. The impedance measurements revealed that ionic conductivity of GDC...

  18. Crystal engineering of ibuprofen compounds: From molecule to crystal structure to morphology prediction by computational simulation and experimental study

    Science.gov (United States)

    Zhang, Min; Liang, Zuozhong; Wu, Fei; Chen, Jian-Feng; Xue, Chunyu; Zhao, Hong

    2017-06-01

    We selected the crystal structures of ibuprofen with seven common space groups (Cc, P21/c, P212121, P21, Pbca, Pna21, and Pbcn), which was generated from ibuprofen molecule by molecular simulation. The predicted crystal structures of ibuprofen with space group P21/c has the lowest total energy and the largest density, which is nearly indistinguishable with experimental result. In addition, the XRD patterns for predicted crystal structure are highly consistent with recrystallization from solvent of ibuprofen. That indicates that the simulation can accurately predict the crystal structure of ibuprofen from the molecule. Furthermore, based on this crystal structure, we predicted the crystal habit in vacuum using the attachment energy (AE) method and considered solvent effects in a systematic way using the modified attachment energy (MAE) model. The simulation can accurately construct a complete process from molecule to crystal structure to morphology prediction. Experimentally, we observed crystal morphologies in four different polarity solvents compounds (ethanol, acetonitrile, ethyl acetate, and toluene). We found that the aspect ratio decreases of crystal habits in this ibuprofen system were found to vary with increasing solvent relative polarity. Besides, the modified crystal morphologies are in good agreement with the observed experimental morphologies. Finally, this work may guide computer-aided design of the desirable crystal morphology.

  19. Simulation and design of the photonic crystal microwave accelerating structure

    International Nuclear Information System (INIS)

    Song Ruiying; Wu Congfeng; He Xiaodong; Dong Sai

    2007-01-01

    The authors have derived the global band gaps for general two-dimensional (2D) photonic crystal microwave accelerating structures formed by square or triangular arrays of metal posts. A coordinate-space, finite-difference code was used to calculate the complete dispersion curves for the lattices. The fundamental and higher frequency global photonic band gaps were determined numerically. The structure formed by triangular arrays of metal posts with a missing rod at the center has advantages of higher-order-modes (HOM) suppression and main mode restriction under the condition of a/b<0.2. The relationship between the RF properties and the geometrical parameters have been studied for the 9.37 GHz photonic crystal accelerating structure. The Rs, Q, Rs/Q of the new structure may be comparable to the disk-loaded accelerating structure. (authors)

  20. Crystal growth, structure analysis and characterisation of 2 - (1, 3 - dioxoisoindolin - 2 - yl) acetic acid single crystal

    Energy Technology Data Exchange (ETDEWEB)

    Sankari, R. Siva, E-mail: sivasankari.sh@act.edu.in [Department of Physics, Agni College of Technology, Thalambur, Chennai-603103 (India); Perumal, Rajesh Narayana [Department of Physics, SSN College of Engineering, Kalavakkam, Chennai-603110 (India)

    2014-04-24

    Single crystal of dielectric material 2 - (1, 3 - dioxoisoindolin - 2 - yl) acetic acid has been grown by slow evaporation solution growth method. The grown crystal was harvested in 25 days. The crystal structure was analyzed by Single crystal X - ray diffraction. UV-vis-NIR analysis was performed to examine the optical property of the grown crystal. The thermal property of the grown crystal was studied by thermogravimetric analysis (TGA) and differential thermal analysis (DTA). The dielectric measurements were carried out and the dielectric constant was calculated and plotted at all frequencies.

  1. Preparation of high magneto-optical performance and crystalline quality Ce{sub 1}Gd{sub 2}Fe{sub 5−x}Ga{sub x}O{sub 12} films on CLNGG substrate crystal

    Energy Technology Data Exchange (ETDEWEB)

    Fu, Qiu-ping; Zheng, Ze-yuan; Lin, Nan-xi; Liu, Xiao-feng; Hong, Can-huang; Hu, Xiao-lin, E-mail: linamethyst@fzu.edu.cn; Zhuang, Nai-feng; Chen, Jian-zhong, E-mail: j.z.chen@fzu.edu.cn

    2016-11-01

    Thin films of Ce{sub 1}Gd{sub 2}Fe{sub 5−x}Ga{sub x}O{sub 12} (Ce,Ga:GIG) were prepared on Gd{sub 3}Ga{sub 5}O{sub 12} (GGG) and Ca{sub 2.90}Li{sub 0.30}Nb{sub 1.93}Ga{sub 2.76}O{sub 12} (CLNGG) substrates by using radio frequency magnetron sputtering technique. The phase, grain orientation, surface morphology, transmittance, magnetism and magnetic circular dichroism (MCD) properties of films were analyzed. And the effects of lattice mismatch and non-magnetic Ga{sup 3+}-doping were discussed. The results show that the films with higher crystallized quality and lower stress can be obtained by growing on CLNGG than on GGG. Moreover, the coercive force, magnetization, magneto-optical effect intensity and orientation of film can be effectively regulated by adjusting Ga{sup 3+}-doped concentration. - Highlights: • With excellent magneto-optical performance, Ce,Ga:GIG film has a good application prospect. • Ce,Ga:GIG film with high quality were prepared on CLNGG by RF magnetron sputtering. • Crystalline quality and morphology of films are intently related to the substrate. • Ga{sup 3+} doping obviously affect on magnetism and magneto-optical property of Ce:GIG film.

  2. Detailed crystallization study of co-precipitated Y{sub 1.47} Gd{sub 1.53} Fe{sub 5} O{sub 12} and relevant magnetic properties

    Energy Technology Data Exchange (ETDEWEB)

    Serra, Rogerio Arving [Instituto de Criminalistica Carlos Eboli (ICCE), Rio de Janeiro, RJ (Brazil); Ogasawara, Tsuneharu; Ogasawara, Angelica Soares [Universidade Federal do Rio de Janeiro (UFRJ), RJ (Brazil). Coordenacao dos Programas de Pos-graduacao de Engenharia (COPPE). Dept. de Engenharia Metalurgica e de Materiais]. E-mail: ogasawat@metalmat.ufrj.br

    2007-07-01

    The crystallization process of co-precipitated Y{sub 1.5}Gd{sub 1.5}Fe{sub 5}O{sub 12} powder heated up to 1000 deg C at rate of 5 deg C min{sup -1} was investigated. Above 810 deg C crystalline Y{sub 1.47}Gd{sub 1.53}Fe{sub 5}O{sub 12} was obtained with a lattice parameter of 12.41 A and a theoretical density of 5.84 g cm{sup -3}. Dry pressed rings were sintered at 1270 and 1320 deg C, increasing the grain-size from 3.1 to 6.5 {mu}m, the theoretical density by 87.6 to 95.3% and decreasing H{sub c} from 2.9725 to 1.4005 Oe. Additionally, Hc increased when the frequency of the hysteresis graph varied from 60 Hz to 10 kHz, the curie temperature was 282.4 deg C and Ms equalled 9.25 emu g{sup -1} (0.17 kG) agreeing well with the B{sub s}-value of the hysteresis graph and literature values. (author)

  3. Single crystal surface structure by bragg scattering

    DEFF Research Database (Denmark)

    Nielsen, Mogens

    1985-01-01

    X-ray diffraction is becoming an important tool in the measurements of surface structures. Single crystalline samples are used as in Low Energy Electron Diffraction (LEED)-studies. The X-ray technique is somewhat more involved due to the need of bright, collimated photon sources, in general...

  4. Synthesis, crystal structure, theoretical study and luminescence ...

    Indian Academy of Sciences (India)

    performed on complex 1 to rationalize its experimental absorption spectra. Complex 1 exhibits luminescence in EtOH ... potential applications in biological systems like, devel- opment of structural and functional models for ... to react with [WOnS4−n] (n = 0-2).11,12 These reactions result in the formation of a large number of ...

  5. Single crystal studies of platinum alloys for oxygen reduction electrodes

    DEFF Research Database (Denmark)

    Ulrikkeholm, Elisabeth Therese

    the behavior of bulk single crystals, deposition of yttrium and gadolinium on a clean, annealed Pt(111) crystal were investigated in UHV. PtxY and PtxGd alloys terminated with a single atomic layer of platinum were formed after annealing to 500 °C in UHV. These alloys will be referred to as Y/Pt(111) and Gd.......89×1.89 structure, and the Gd/Pt(111) sample has formed a 1.90×1.90 structure compared to pure platinum. From the XPS measurements, it is most likely that alloys with the Pt5Y and Pt5Gd stoichiometry have been formed. The reactivity of the surfaces were probed using TPD. These measurements showed sharp desorption...

  6. Rufinamide: Crystal structure elucidation and solid state characterization.

    Science.gov (United States)

    Salunke, Nita; Thipparaboina, Rajesh; Chavan, Rahul B; Lodagekar, Anurag; Mittapalli, Sudhir; Nangia, Ashwini; Shastri, Nalini R

    2018-02-05

    Rufinamide (R) is a triazole derivative approved for the management of partial seizures and seizures associated with Lennox-Gastaut Syndrome, in November 2007. Crystal structure, solid state characterization, drug-excipient compatibility and solubility play a pivotal role in formulation development. This work deals with the crystal structure elucidation of R by single crystal X-ray diffraction and solid state characterization by thermal, spectroscopic and crystallographic techniques. Drug- excipient compatibility was assessed by differential scanning calorimetry (DSC). New RP-HPLC method for quantification of R was developed with improved retention time. Solubility and dissolution of drug in different media was determined. Additionally, the flow behavior of the drug was evaluated by measuring Carr's index and Hausner's ratio, while the compressibility behavior was studied using Well's protocol. R crystallized from dimethylformamide (R-DMF) was utilized for single crystal analysis. The drug crystallized in triclinic crystal system with P-1 space group. Asymmetric unit cell consists of two molecules of R held by intermolecular hydrogen bond (connected by NH⋯O, which forms the catemeric chain). Analytical outcomes from DSC, thermogravimetric analysis (TGA) and powder X-ray diffraction (PXRD) revealed that the drug was present in pure crystalline form and was devoid of any polymorphic or pseudopolymorphic impurities. Influence of pH on the solubility and dissolution of R-DMF was found to be insignificant. The drug exhibited poor aqueous solubility, which was improved nearly 4.6 fold with the addition of 2% sodium lauryl sulphate (SLS). The drug exhibits poor flow and elastic compression nature. Excipients such as poly ethylene glycol (PEG) 8000, SLS, lactose monohydrate, starch and Hydroxypropyl methylcellulose (HPMC) E15 were incompatible with R-DMF as identified by thermal analysis. It is envisaged that these information regarding solid state properties of R

  7. VO{sub 2} (A): Reinvestigation of crystal structure, phase transition and crystal growth mechanisms

    Energy Technology Data Exchange (ETDEWEB)

    Rao Popuri, Srinivasa [ICMCB, CNRS, UPR 9048, F-33608 Pessac (France); University of Bordeaux, ICMCB, UPR 9048, F-33608 Pessac (France); National Institute for Research and Development in Electrochemistry and Condensed Matter, Timisoara, Plautius Andronescu Str. No. 1, 300224 Timisoara (Romania); Artemenko, Alla [ICMCB, CNRS, UPR 9048, F-33608 Pessac (France); University of Bordeaux, ICMCB, UPR 9048, F-33608 Pessac (France); Labrugere, Christine [CeCaMA, University of Bordeaux 1, ICMCB, 87 Avenue du Dr. A. Schweitzer, F-33608 Pessac (France); Miclau, Marinela [National Institute for Research and Development in Electrochemistry and Condensed Matter, Timisoara, Plautius Andronescu Str. No. 1, 300224 Timisoara (Romania); Villesuzanne, Antoine [ICMCB, CNRS, UPR 9048, F-33608 Pessac (France); University of Bordeaux, ICMCB, UPR 9048, F-33608 Pessac (France); Pollet, Michaël, E-mail: pollet@icmcb-bordeaux.cnrs.fr [ICMCB, CNRS, UPR 9048, F-33608 Pessac (France); University of Bordeaux, ICMCB, UPR 9048, F-33608 Pessac (France)

    2014-05-01

    Well crystallized VO{sub 2} (A) microrods were grown via a single step hydrothermal reaction in the presence of V{sub 2}O{sub 5} and oxalic acid. With the advantage of high crystalline samples, we propose P4/ncc as an appropriate space group at room temperature. From morphological studies, we found that the oriented attachment and layer by layer growth mechanisms are responsible for the formation of VO{sub 2} (A) micro rods. The structural and electronic transitions in VO{sub 2} (A) are strongly first order in nature, and a marked difference between the structural transition temperatures and electronic transitions temperature was evidenced. The reversible intra- (LTP-A to HTP-A) and irreversible inter- (HTP-A to VO{sub 2} (M1)) structural phase transformations were studied by in-situ powder X-ray diffraction. Attempts to increase the size of the VO{sub 2} (A) microrods are presented and the possible formation steps for the flower-like morphologies of VO{sub 2} (M1) are described. - Graphical abstract: Using a single step and template free hydrothermal synthesis, well crystallized VO{sub 2} (A) microrods were prepared and the P4/ncc space group was assigned to the room temperature crystal structure. Reversible and irreversible phase transitions among different VO{sub 2} polymorphs were identified and their progressive nature was highlighted. Attempts to increase the microrods size, involving layer by layer formation mechanisms, are presented. - Highlights: • Highly crystallized VO{sub 2} (A) microrods were grown via a single step hydrothermal process. • The P4/ncc space group was determined for VO{sub 2} (A) at room temperature. • The electronic structure and progressive nature of the structural phase transition were investigated. • A weak coupling between structural and electronic phase transitions was identified. • Different crystallite morphologies were discussed in relation with growth mechanisms.

  8. Crystal structures and atomic model of NADPH oxidase

    NARCIS (Netherlands)

    Magnani, Francesca; Nenci, Simone; Fananas, Elisa Millana; Ceccon, Marta; Romero, Elvira; Fraaije, Marco W.; Mattevi, Andrea

    2017-01-01

    NADPH oxidases (NOXs) are the only enzymes exclusively dedicated to reactive oxygen species (ROS) generation. Dysregulation of these polytopic membrane proteins impacts the redox signaling cascades that control cell proliferation and death. We describe the atomic crystal structures of the catalytic

  9. Variational cellular model of the molecular and crystal electronic structure

    International Nuclear Information System (INIS)

    Ferreira, L.G.; Leite, J.R.

    1977-12-01

    A variational version of the cellular method is developed to calculate the electronic structure of molecules and crystals. Due to the simplicity of the secular equation, the method is easy to be implemented. Preliminary calculations on the hydrogen molecular ion suggest that it is also accurate and of fast convergence [pt

  10. Refining of crystal structures of macromolecules with molecular dynamics

    International Nuclear Information System (INIS)

    Mascarenhas, Y.P.

    1988-01-01

    In this work, the refining of crystal structures of macromolecules is discussed. The annealing method is employed and it can be previewed that, this method, will be largely used in the future for protein crystallography. (A.C.A.S.) [pt

  11. BiFeO3 Crystal Structure at Low Temperatures

    International Nuclear Information System (INIS)

    Palewicz, A.; Sosnowska, I.; Przenioslo, R.; Hewat, A.W.

    2010-01-01

    The crystal and magnetic structure of BiFeO 3 have been studied with the use of high resolution neutron diffraction between 5 K and 300 K. The atomic coordinates in BiFeO 3 are almost unchanged between 5 K and 300 K. (authors)

  12. Crystal structure of the sodium-potassium pump

    DEFF Research Database (Denmark)

    Morth, J Preben; Pedersen, Bjørn Panyella; Toustrup-Jensen, Mads S

    2007-01-01

    The Na+,K+-ATPase generates electrochemical gradients for sodium and potassium that are vital to animal cells, exchanging three sodium ions for two potassium ions across the plasma membrane during each cycle of ATP hydrolysis. Here we present the X-ray crystal structure at 3.5 A resolution...

  13. The crystal and molecular structure of 2,3-diazanaphthalene

    NARCIS (Netherlands)

    Huiszoon, C.; van de Waal, B.W.; van Egmond, A.B.; Harkema, Sybolt

    1972-01-01

    The structure of 2,3-diazanaphthalene (phthalazine) has been determined by X-ray methods. Cell constants and intensity data were obtained with a single-crystal diffractometer. The space group is Pbca. Cell constants are 13.695, 10.557 and 9.285 A. There are eight nearly planar molecules in the unit

  14. The crystal and molecular structure of 2,7-diazanaphthalene

    NARCIS (Netherlands)

    Huiszoon, C.; van Hummel, G.J.; van den Ham, D.M.W.

    1977-01-01

    X-ray diffraction data were collected at 20°C on a computer-controlled Philips diffractometer (PW 1100). The structure was solved by direct methods and refined by the full-matrix least-squares method to an R of 0.065 (weighted R 0.046). The molecule in the crystal is of lower symmetry than C2,.. The

  15. Materials research at Stanford University. [composite materials, crystal structure, acoustics

    Science.gov (United States)

    1975-01-01

    Research activity related to the science of materials is described. The following areas are included: elastic and thermal properties of composite materials, acoustic waves and devices, amorphous materials, crystal structure, synthesis of metal-metal bonds, interactions of solids with solutions, electrochemistry, fatigue damage, superconductivity and molecular physics and phase transition kinetics.

  16. Unusual Features of Crystal Structures of Some Simple Copper Compounds

    Science.gov (United States)

    Douglas, Bodie

    2009-01-01

    Some simple copper compounds have unusual crystal structures. Cu[subscript 3]N is cubic with N atoms at centers of octahedra formed by 6 Cu atoms. Cu[subscript 2]O (cuprite) is also cubic; O atoms are in tetrahedra formed by 4 Cu atoms. These tetrahedra are linked by sharing vertices forming two independent networks without linkages between them.…

  17. Syntheses, characterization and crystal structures of potassium and ...

    Indian Academy of Sciences (India)

    Syntheses, characterization and crystal structures of potassium and barium complexes of a Schiff base ligand with different anions. Bhavesh Parmar Kamal Kumar Bisht Pratyush Maiti Parimal Paul Eringathodi Suresh. Special issue on Chemical Crystallography Volume 126 Issue 5 September 2014 pp 1373-1384 ...

  18. Crystal structure and bio-mimicking of Catecholase activity

    Indian Academy of Sciences (India)

    Unprecedented hetero-geometric discrete copper(II) complexes: Crystal structure and bio-mimicking of Catecholase activity. ABHRANIL DE DHANANJAY DEY HARE RAM YADAV MILAN MAJI VINAYAK RANE R M KADAM ANGSHUMAN ROY CHOUDHURY BHASKAR BISWAS. Regular Article Volume 128 Issue 11 ...

  19. Zinc (II) complexes of carboxamide derivatives: Crystal structures ...

    Indian Academy of Sciences (India)

    The two complexes were characterized by physicochemical and spectroscopic tools, and by X-ray crystal structures of both ligands and the complex 1. In complex 1, zinc(II) is chelated by three ligands with a distorted octahedral geometry. The DNA-binding properties of zinc complexes 1 and 2 have been investigated by ...

  20. Magnetic structure of URhSi single crystal

    Czech Academy of Sciences Publication Activity Database

    Prokeš, K.; Andreev, Alexander V.; Honda, F.; Sechovský, V.

    2003-01-01

    Roč. 261, - (2003), s. 131-138 ISSN 0304-8853 R&D Projects: GA ČR GA202/02/0739 Institutional research plan: CEZ:AV0Z1010914 Keywords : URhSi single crystal * magnetization * neutron diffraction * magnetic structure determination Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.910, year: 2003

  1. A new method to reconstruct the structure from crystal images

    NARCIS (Netherlands)

    Li, Y

    2017-01-01

    Biological molecules, especially the proteins, have a special and important function. We study their structure to understand their functions, and further make application, like the medical research. The routine method is diffraction, but not work for molecules which cannot grow into crystal and

  2. Synthesis, crystal structure and catecholase activity of a Ni (II ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 126; Issue 6. Synthesis, crystal structure and catecholase activity of a Ni(II) complex derived from a tetradentate Schiff base ligand. Pradipta Kumar Basu Merry Mitra Amrita Ghosh Latibuddin Thander Chia -Her Lin Rajarshi Ghosh. Rapid Communications Volume 126 ...

  3. Synthesis, characterization, X-ray crystal structure, electrochemical ...

    Indian Academy of Sciences (India)

    DOI 10.1007/s12039-015-0978-8. Synthesis, characterization, X-ray crystal structure, electrochemical evaluation and anti-cancer studies of a mixed ligand Cu(II) complex of (E)-N -((2-hydroxynaphthalen-1-yl)methylene)acetohydrazide. IRAN SHEIKHSHOAIEa, S YOUSEF EBRAHIMIPOURa,∗, MAHDIEH SHEIKHSHOAIEa,.

  4. Crystal structure of 2,2′-bipyrrole

    Directory of Open Access Journals (Sweden)

    Christopher A. Michaels

    2017-10-01

    Full Text Available The complete molecule of the title compound, C8H8N2, is generated by a crystallographic center of symmetry. In the crystal, short N—H...π [H...π = 2.499 (19 Å] interactions link the molecules into a herringbone structure.

  5. Effect of crystal structure on photoinduced superhydrophilicity of ...

    Indian Academy of Sciences (India)

    on the film surfaces during irradiation and storage in a dark place was measured by a contact angle analyser. The results indicate that copper grafted titanium dioxide brookite thin film showed higher hydrophilicity than copper grafted titania rutile thin film. Keywords. Copper grafted TiO2; crystal structure; superhydrophilicity.

  6. Synthesis and Spectroscopic, Thermal and Crystal Structure Studies ...

    African Journals Online (AJOL)

    NICO

    The salt undergoes melting followed by decomposition to give gaseous products. KEYWORDS. Hydrazine, succinic acid, hydrazinium hydrogensuccinate, crystal structure, thermal studies. 1. Introduction. Dibasic acids are known to form N2H5HA, (N2H5)2A and. N2H5HA.H2A type salts (H2A = dibasic acid) with hydrazine.

  7. Synthesis, crystal structure and characterization of new biologically ...

    Indian Academy of Sciences (India)

    Sulfonamide; Cu(II) complexes; crystal structure; oxidative DNA cleavage; cytotoxic activity. 1. Introduction. The continuous demand for new ... between the base stacks of double-stranded DNA, thus showing cytotoxic effects on several ... proteins.11,12 The toxicity of Cu(II) complexes seems to be lower than classic cancer ...

  8. Synthesis and crystal structure of a wheel-shaped supramolecular ...

    Indian Academy of Sciences (India)

    Synthesis and crystal structure of a wheel-shaped supramolecular coordination complex. DEEPAK GUPTA, PALANISAMY RAJAKANNU, BHASKARAN SHANKAR,. FIRASAT HUSSAIN and MALAICHAMY SATHIYENDIRAN. ∗. Department of Chemistry, University of Delhi, Delhi 110 007, India e-mail: mvdiran@yahoo.com; ...

  9. Synthesis and crystal structure of trinuclear potassium(I) complex ...

    African Journals Online (AJOL)

    A furazan-based trinuclear potassium(I) complex derived from the oxy-bridged bis(gem-dinitro)furazan (OBNF) and triaminoguanidinium (TGA) units was synthesized and characterized by elemental analyses, nuclear magnetic resonance (NMR) and infrared (IR) spectroscopy. The single crystal X-ray structure of the ...

  10. The crystal structure of the phosphatidylinositol 4-kinase II alpha

    Czech Academy of Sciences Publication Activity Database

    Bäumlová, Adriana; Chalupská, Dominika; Rozycki, B.; Jovic, M.; Wisniewski, E.; Klíma, Martin; Dubánková, Anna; Kloer, D. P.; Nencka, Radim; Balla, T.; Bouřa, Evžen

    2014-01-01

    Roč. 15, č. 10 (2014), s. 1085-1092 ISSN 1469-221X R&D Projects: GA MŠk LO1302 EU Projects: European Commission(XE) 333916 - STARPI4K Institutional support: RVO:61388963 Keywords : crystal structure * kinase * membrane * Monte Carlo simulations * phosphatidyl inositol Subject RIV: CE - Biochemistry Impact factor: 9.055, year: 2014

  11. Quasi-crystal structures with neutron diffraction

    International Nuclear Information System (INIS)

    Janot, C.

    1992-01-01

    Long-range order in materials can be aperiodic. This paper reports on quasi-periodic lattices that are mathematically derived from cross sections of objects that are periodically arranged in a higher dimensional space. Experimental investigations of these structures require the specification of more parameters than for classical crystallography. Neutron diffraction, with the special technique of contrast variation, allows a reasonable approach to this problem

  12. The magnetic anisotropy of Gd-Y alloys

    Science.gov (United States)

    Phu Thuy, Nguyen; Verdonk, H. J.; Menovsky, A.; Franse, J. J. M.; Gersdorf, R.

    1983-02-01

    Magnetic torque curves on single crystals of Gd 1- xY x ( x ⩽ 0.1) show a reduction of the anomalous contribution that was observed in pure Gd, with increasing Y-content. Several explanations of this phenomenon are indicated in this paper.

  13. A unified picture of the crystal structures of metals

    International Nuclear Information System (INIS)

    Soederlind, P.; Eriksson, O.; Johansson, B.; Wills, J.M.; Boring, A.M.

    1995-01-01

    The crystal structures of the light actinides have intrigued physicists and chemists for several decades. Simple metals and transition metals have close-packed, high-symmetry structures, such as body-centred cubic, face-centred cubic hexagonal close packing. In contrast, the structures of the light actinides are very loosely packed and of low symmetry -tetragonal, orthorhombic and monoclinic. To understand these differences, we have have performed total-energy calculations, as a function of volume, for both high- and low-symmetry structures of a simple metal (aluminium), a non-magnetic transition metal (niobium), a ferromagnetic transition metal (iron) and a light actinide (uranium). We find that the crystal structure of all these metals is determined by the balance between electrostatic (Madelung) interactions, which favour high symmetry, and a Peierls distortion of the crystal lattice, which favours low symmetry. We show that simple metals and transition metals can adopt low-symmetry structures on expansion of the lattice; and we predict that, conversely, the light actinides will undergo transitions to structures of higher symmetry on compression. (author)

  14. Cooperative down-conversion of UV light in disordered scheelitelike Yb-doped NaGd(MoO4)2 and NaLa(MoO4)2 crystals

    Science.gov (United States)

    Subbotin, K. A.; Osipova, Yu. N.; Lis, D. A.; Smirnov, V. A.; Zharikov, E. V.; Shcherbakov, I. A.

    2017-07-01

    Concentration series of disordered scheelitelike Yb:NaGd(MoO4)2 and Yb:NaLa(MoO4)2 single crystals are grown by the Czochralski method. The actual concentrations of Yb3+ ions in the crystals are determined by optical-absorption spectroscopy. The luminescence of Yb3+ ions in these crystals in the region of 1 μm is studied under UV and IR excitation. In the case of UV excitation, this luminescence appears as a result of nonradiative excited state energy transfer from donor centers of unknown nature to ytterbium. The character of the concentration dependence of Yb3+ luminescence indicates that the energy transfer at high Yb concentrations occurs with active participation of a cooperative mechanism, according to which the excitation energy of one donor center is transferred simultaneously to two Yb3+ ions. In other words, the quantum yield of this transfer exceeds unity, which can be used to increase the efficiency of crystalline silicon (c-Si) solar cells.

  15. Coefficient of crystal lattice matching as a parameter of substrate - crystal structure compatibility in silumins

    Directory of Open Access Journals (Sweden)

    J. Piątkowski

    2009-07-01

    Full Text Available Adding high-melting point elements (Mo, Nb, Ni, Ti, W to complex silumins results in hardening of the latter ones, owing to the formation of new intermetallic phases of the AlxMey type, with refinement of dendrites in α solution and crystals in β phase. The hardening is also due to the effect of various inoculants. An addition of the inoculant is expected to form substrates, the crystal lattice of which, or some (privileged lattice planes and interatomic spaces should bear a strong resemblance to the crystal nucleus. To verify this statement, using binary phase equilibria systems, the coefficient of crystal lattice matching, being one of the measures of the crystallographic similarity, was calculated. A compatibility of this parameter (up to 20% may decide about the structure compatibility between the substrate and crystal which, in turn, is responsible for the effectiveness of alloy modification. Investigations have proved that, given the temperature range of their formation, the density, the lattice type, and the lattice parameter, some intermetallic phases of the AlxMey type can act as substrates for the crystallisation of aluminium and silicon, and some of the silumin hardening phases.

  16. Band structures in Sierpinski triangle fractal porous phononic crystals

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Kai; Liu, Ying, E-mail: yliu5@bjtu.edu.cn; Liang, Tianshu

    2016-10-01

    In this paper, the band structures in Sierpinski triangle fractal porous phononic crystals (FPPCs) are studied with the aim to clarify the effect of fractal hierarchy on the band structures. Firstly, one kind of FPPCs based on Sierpinski triangle routine is proposed. Then the influence of the porosity on the elastic wave dispersion in Sierpinski triangle FPPCs is investigated. The sensitivity of the band structures to the fractal hierarchy is discussed in detail. The results show that the increase of the hierarchy increases the sensitivity of ABG (Absolute band gap) central frequency to the porosity. But further increase of the fractal hierarchy weakens this sensitivity. On the same hierarchy, wider ABGs could be opened in Sierpinski equilateral triangle FPPC; whilst, a lower ABG could be opened at lower porosity in Sierpinski right-angled isosceles FPPCs. These results will provide a meaningful guidance in tuning band structures in porous phononic crystals by fractal design.

  17. Domain Structures in Nematic Liquid Crystals on a Polycarbonate Surface

    Directory of Open Access Journals (Sweden)

    Vasily F. Shabanov

    2013-08-01

    Full Text Available Alignment of nematic liquid crystals on polycarbonate films obtained with the use of solvents with different solvations is studied. Domain structures occurring during the growth on the polymer surface against the background of the initial thread-like or schlieren texture are demonstrated. It is established by optical methods that the domains are stable formations visualizing the polymer surface structures. In nematic droplets, the temperature-induced transition from the domain structure with two extinction bands to the structure with four bands is observed. This transition is shown to be caused by reorientation of the nematic director in the liquid crystal volume from the planar alignment to the homeotropic state with the pronounced radial configuration of nematic molecules on the surface. The observed textures are compared with different combinations of the volume LC orientations and the radial distribution of the director field and the disclination lines at the polycarbonate surface.

  18. Crystal structures of two eukaryotic nucleases involved in RNA metabolism

    DEFF Research Database (Denmark)

    Jonstrup, Anette Thyssen; Midtgaard, Søren Fuglsang; Van, Lan Bich

    specific transcripts. Here, we present the crystal structure of the S. pombe Pop2p protein to 1.4 Å resolution. The high resolution structure provides a clear picture of the active site architecture. Structural alignment of single nucleotides and poly(A)-oligonucleotides from earlier co-crystal structures...... form the 3'-end of mRNA, is normally the first and also rate-limiting step in cellular mRNA degradation and therefore a key process in the control of eukaryotic mRNA turnover. Since Ccr4p is believed to be the main deadenylase the precise role of Pop2p in the complex is less clear. Nevertheless, Pop2p...

  19. NMR measurements in milled GdCo2 and GdFe2 intermetallic compounds

    International Nuclear Information System (INIS)

    Tribuzy, C.V.B.; Guimaraes, A.P.; Biondo, A.; Larica, C.; Alves, K.M.B.

    1998-12-01

    We have used the nuclear magnetic resonance technique to study the magnetic and structural properties of the Gd-Co and Gd-Fe metallic systems, starting with the C15 laves phase intermetallic compounds, and submitting them to a high energy milling process. This leads to the amorphization of the samples, as determined by the X-ray diffraction spectra. For the Gd-Co system the NMR study used the 59 Co nucleus; in the Gd-Fe system, 155,157 Gd and 57 Fe were used. Both systems showed segregation of the pure elements, after a few hours of milling. In the Gd-Co system, a single line, of increasing width, was observed in the 59 Co spectrum. In the Gd-Fe system, the 155 Gd and 157 Gd resonances show three lines, arising from electrical quadrupole interaction. With increasing milling time, the lines broaden, and extra lines appear attributed to a cubic phase of Gd; this interpretation is supported by the X-ray analysis of the samples. The 57 Fe NMR spectrum of this system also informs on the direction of magnetization of the samples in the early stages of milling. From 1 h to 7 h of milling, a spectrum of α-Fe was observed. The study of the NMR line intensity as a function of radio frequency (r.f.) power in Gd Co 2 suggests the existence of regions of the samples with different degrees of disorder. We have observed the persistence of NMR signals from the original intermetallic compounds in the samples with up to 10 h and 7 h of milling, respectively, for Gd Co 2 and Gd Fe 2 . (author)

  20. Sonochemical synthesis of Gd3+doped CoFe2O4spinel ferrite nanoparticles and its physical properties.

    Science.gov (United States)

    Yadav, Raghvendra Singh; Kuřitka, Ivo; Vilcakova, Jarmila; Havlica, Jaromir; Kalina, Lukas; Urbánek, Pavel; Machovsky, Michal; Skoda, David; Masař, Milan; Holek, Martin

    2018-01-01

    In this work, a facile and green method for gadolinium doped cobalt ferrite (CoFe 2-x Gd x O 4 ; x=0.00, 0.05, 0.10, 0.15, 0.20) nanoparticles by using ultrasonic irradiation was reported. The impact of Gd 3+ substitution on the structural, magnetic, dielectric and electrical properties of cobalt ferrite nanoparticles was evaluated. The sonochemically synthesized spinel ferrite nanoparticles were characterized by X-ray Diffraction (XRD), scanning electron microscopy (SEM), Raman spectroscopy, Fourier transform infrared (FTIR) spectroscopy, X-ray photoelectron spectroscopy (XPS), vibrating sample magnetometer (VSM). X-ray diffraction (XRD) study confirmed the formation of single phase spinel ferrite of CoFe 2-x Gd x O 4 nanoparticles. XRD results also revealed that ultrasonic irradiation seems to be favourable to achieve highly crystalline single crystal phase gadolinium doped cobalt ferrite nanoparticles without any post annealing process. Fourier Transform Infrared and Raman Spectra confirmed the formation of spinel ferrite crystal structure. X-ray photoelectron spectroscopy revealed the impact of Gd 3+ substitution in CoFe 2 O 4 nanoparticles on cation distribution at the tetrahedral and octahedral site in spinel ferrite crystal system. The electrical properties showed that the Gd 3+ doped cobalt ferrite (CoFe 2-x Gd x O 4 ; x=0.20) exhibit enhanced dielectric constant (277 at 100Hz) and ac conductivity (20.2×10 -9 S/cm at 100Hz). The modulus spectroscopy demonstrated the impact of Gd 3+ substitution in cobalt ferrite nanoparticles on grain boundary relaxation time, capacitance and resistance. Magnetic property measurement revealed that the coercivity decreases with Gd 3+ substitution from 234.32Oe (x=0.00) to 12.60Oe (x=0.05) and further increases from 12.60Oe (x=0.05) to 68.62Oe (x=0.20). Moreover, saturation magnetization decreases with Gd 3+ substitution from 40.19emu/g (x=0.00) to 21.58emu/g (x=0.20). This work demonstrates that the grain size and cation

  1. Structural evolution in the crystallization of rapid cooling silver melt

    Energy Technology Data Exchange (ETDEWEB)

    Tian, Z.A., E-mail: ze.tian@gmail.com [School of Physics and Electronics, Hunan University, Changsha 410082 (China); Laboratory for Simulation and Modelling of Particulate Systems School of Materials Science and Engineering, University of New South Wales, Sydney, NSW 2052 (Australia); Dong, K.J.; Yu, A.B. [Laboratory for Simulation and Modelling of Particulate Systems School of Materials Science and Engineering, University of New South Wales, Sydney, NSW 2052 (Australia)

    2015-03-15

    The structural evolution in a rapid cooling process of silver melt has been investigated at different scales by adopting several analysis methods. The results testify Ostwald’s rule of stages and Frank conjecture upon icosahedron with many specific details. In particular, the cluster-scale analysis by a recent developed method called LSCA (the Largest Standard Cluster Analysis) clarified the complex structural evolution occurred in crystallization: different kinds of local clusters (such as ico-like (ico is the abbreviation of icosahedron), ico-bcc like (bcc, body-centred cubic), bcc, bcc-like structures) in turn have their maximal numbers as temperature decreases. And in a rather wide temperature range the icosahedral short-range order (ISRO) demonstrates a saturated stage (where the amount of ico-like structures keeps stable) that breeds metastable bcc clusters. As the precursor of crystallization, after reaching the maximal number bcc clusters finally decrease, resulting in the final solid being a mixture mainly composed of fcc/hcp (face-centred cubic and hexagonal-closed packed) clusters and to a less degree, bcc clusters. This detailed geometric picture for crystallization of liquid metal is believed to be useful to improve the fundamental understanding of liquid–solid phase transition. - Highlights: • A comprehensive structural analysis is conducted focusing on crystallization. • The involved atoms in our analysis are more than 90% for all samples concerned. • A series of distinct intermediate states are found in crystallization of silver melt. • A novelty icosahedron-saturated state breeds the metastable bcc state.

  2. TE-polarized graphene modes sustained by photonic crystal structures.

    Science.gov (United States)

    Degli-Eredi, I; Sipe, J E; Vermeulen, N

    2015-05-01

    We present the design of a supporting photonic crystal structure that would allow for the excitation of the predicted transverse electric (TE) polarized excitation in a single layer of graphene. We show that it is possible to measure this excitation at room temperature, and that adding an extra layer of dielectric material on top of the structure would further facilitate the experimental observation of the graphene mode.

  3. Protein crystal structure analysis using synchrotron radiation at atomic resolution

    International Nuclear Information System (INIS)

    Nonaka, Takamasa

    1999-01-01

    We can now obtain a detailed picture of protein, allowing the identification of individual atoms, by interpreting the diffraction of X-rays from a protein crystal at atomic resolution, 1.2 A or better. As of this writing, about 45 unique protein structures beyond 1.2 A resolution have been deposited in the Protein Data Bank. This review provides a simplified overview of how protein crystallographers use such diffraction data to solve, refine, and validate protein structures. (author)

  4. Solving crystal structures of metal and chemical hydrides

    OpenAIRE

    Cerny, Radovan

    2008-01-01

    The methods of structural characterization of metal and chemical hydrides are reviewed. The existing difficulties and problems are outlined and possible solutions presented. It is shown that powder diffraction, and especially the Direct Space Method, is essential component of hydride research. Crystal structures containing as many as 55 independent atoms (including hydrogen) have been fully characterized using powder diffraction. This is of great importance, because rapid collection of powder...

  5. Effect of domains configuration on crystal structure in ferroelectric ...

    Indian Academy of Sciences (India)

    It is well known that domains and crystal structure control the physical properties of ferroelectrics. The ex-situelectric field-dependent structural study, carried out in unpoled/poled crushed powder and bulk samples for (Li 0.5 Nd 0.5 ) 2 + modified 0.95Bi 0.5 Na 0.5 TiO 3 −0.05BaTiO 3 solid solution, established a correlation ...

  6. A novel structure of gel grown strontium cyanurate crystal and its structural, optical, electrical characterization

    Science.gov (United States)

    Divya, R.; Nair, Lekshmi P.; Bijini, B. R.; Nair, C. M. K.; Gopakumar, N.; Babu, K. Rajendra

    2017-12-01

    Strontium cyanurate crystals with novel structure and unique optical property like mechanoluminescence have been grown by conventional gel method. Transparent crystals were obtained. The single crystal X-ray diffraction analysis reveals the exquisite structure of the grown crystal. The crystal is centrosymmetric and has a three dimensional polymeric structure. The powder X ray diffraction analysis confirms its crystalline nature. The functional groups present in the crystal were identified by Fourier transform infrared spectroscopy. Elemental analysis confirmed the composition of the complex. A study of thermal properties was done by thermo gravimetric analysis and differential thermal analysis. The optical properties like band gap, refractive index and extinction coefficient were evaluated from the UV visible spectral analysis. The etching study was done to reveal the dislocations in the crystal which in turn explains mechanoluminescence emission. The mechanoluminescence property exhibited by the crystal makes it suitable for stress sensing applications. Besides being a centrosymmetric crystal, it also exhibits NLO behavior. Dielectric properties were studied and theoretical calculations of Fermi energy, valence electron plasma energy, penn gap and polarisability have been done.

  7. Hyperfine structure of positronium energy levels in a crystal

    International Nuclear Information System (INIS)

    Bondarev, I.V.; Kuten, S.A.

    1993-07-01

    Hyperfine structure of positronium energy levels in crystal solids with noncubic lattice is considered. It is shown that due to the hyperfine interaction between the electron and the positron positronium atom in a crystal can have effective quadrupole moment and tensor polarizability. In such a case the effective quadrupole interaction with intracrystalline fields leads to the quadrupole splitting of triplet level and also to the positronium magnetic quenching anisotropy in the presence of external magnetic field. The possibilities of experimental observation of such anisotropy are discussed. (author). 26 refs, 1 fig

  8. Crystal field and crossover effects in the scheelite structure

    Energy Technology Data Exchange (ETDEWEB)

    Kazei, Z.A. [Physics Department, Moscow State University, 119992 Moscow (Russian Federation)]. E-mail: kazei@plms.phys.msu.su; Snegirev, V.V. [Physics Department, Moscow State University, 119992 Moscow (Russian Federation); Andreenko, A.S. [Physics Department, Moscow State University, 119992 Moscow (Russian Federation); Kondratiev, O.D. [Physics Department, Moscow State University, 119992 Moscow (Russian Federation)

    2006-05-15

    The Zeeman effect, magnetization and differential magnetic susceptibility of a DyLiF{sub 4} crystal are investigated experimentally and theoretically in pulsed magnetic fields. Energy level crossing of the Dy{sup 3+} ion is found for H-parallel [0 0 1], resulting in peaks of the differential magnetic susceptibility dM/dH and inflection points in the magnetization curves M(H) at low temperatures. Magnetic anomalies at the crossover in DyLiF{sub 4} are shown to be sensitive to the electron structure of the Dy{sup 3+} ion, which allows this effect to be used for refining the crystal field parameters.

  9. Crystal structure of alpha poly-p-xylylene.

    Science.gov (United States)

    Kubo, S.; Wunderlich, B.

    1971-01-01

    A crystal structure of alpha poly-p-xylylene is proposed with the help of data of oriented crystals grown during polymerization. The unit cell is monoclinic with the parameters a = 8.57 A, b = 10.62 A, c = 6.54 A (chain axis), and beta = 101.3 deg. Four repeating units per cell lead to a calculated density of 1.185 g/cu cm and a packing density of 0.71. The probable space group is P2 sub 1/m.

  10. Crystal structure of 1-methylimidazole 3-oxide monohydrate

    Directory of Open Access Journals (Sweden)

    Christopher S. Frampton

    2017-03-01

    Full Text Available 1-Methylimidazole 3-N-oxide (NMI-O crystallizes as a monohydrate, C4H6N2O·H2O, in the monoclinic space group P21 with Z′ = 2 (molecules A and B. The imidazole rings display a planar geometry (r.m.s. deviations = 0.0008 and 0.0002 Å and are linked in the crystal structure into infinite zigzag strands of ...NMI-O(A...OH2...NMI-O(B...OH2... units by O—H...O hydrogen bonds. These chains propagate along the b-axis direction of the unit cell.

  11. Field-controlled structures in ferromagnetic cholesteric liquid crystals.

    Science.gov (United States)

    Medle Rupnik, Peter; Lisjak, Darja; Čopič, Martin; Čopar, Simon; Mertelj, Alenka

    2017-10-01

    One of the advantages of anisotropic soft materials is that their structures and, consequently, their properties can be controlled by moderate external fields. Whereas the control of materials with uniform orientational order is straightforward, manipulation of systems with complex orientational order is challenging. We show that a variety of structures of an interesting liquid material, which combine chiral orientational order with ferromagnetic one, can be controlled by a combination of small magnetic and electric fields. In the suspensions of magnetic nanoplatelets in chiral nematic liquid crystals, the platelet's magnetic moments orient along the orientation of the liquid crystal and, consequently, the material exhibits linear response to small magnetic fields. In the absence of external fields, orientations of the liquid crystal and magnetization have wound structure, which can be either homogeneously helical, disordered, or ordered in complex patterns, depending on the boundary condition at the surfaces and the history of the sample. We demonstrate that by using different combinations of small magnetic and electric fields, it is possible to control reversibly the formation of the structures in a layer of the material. In such a way, different periodic structures can be explored and some of them may be suitable for photonic applications. The material is also a convenient model system to study chiral magnetic structures, because it is a unique liquid analog of a solid helimagnet.

  12. Crystal Structure of Triosephosphate Isomerase from Trypanosoma cruzi in Hexane

    Science.gov (United States)

    Gao, Xiu-Gong; Maldonado, Ernesto; Perez-Montfort, Ruy; Garza-Ramos, Georgina; Tuena de Gomez-Puyou, Marietta; Gomez-Puyou, Armando; Rodriguez-Romero, Adela

    1999-08-01

    To gain insight into the mechanisms of enzyme catalysis in organic solvents, the x-ray structure of some monomeric enzymes in organic solvents was determined. However, it remained to be explored whether the structure of oligomeric proteins is also amenable to such analysis. The field acquired new perspectives when it was proposed that the x-ray structure of enzymes in nonaqueous media could reveal binding sites for organic solvents that in principle could represent the starting point for drug design. Here, a crystal of the dimeric enzyme triosephosphate isomerase from the pathogenic parasite Trypanosoma cruzi was soaked and diffracted in hexane and its structure solved at 2- angstrom resolution. Its overall structure and the dimer interface were not altered by hexane. However, there were differences in the orientation of the side chains of several amino acids, including that of the catalytic Glu-168 in one of the monomers. No hexane molecules were detected in the active site or in the dimer interface. However, three hexane molecules were identified on the surface of the protein at sites, which in the native crystal did not have water molecules. The number of water molecules in the hexane structure was higher than in the native crystal. Two hexanes localized at <4 angstrom from residues that form the dimer interface; they were in close proximity to a site that has been considered a potential target for drug design.

  13. Crystal structure and magnetism of UOsAl

    Energy Technology Data Exchange (ETDEWEB)

    Andreev, A.V., E-mail: andreev@fzu.cz [Institute of Physics, Academy of Sciences, Na Slovance 2, 182 21 Prague (Czech Republic); Daniš, S. [Department of Condensed Matter Physics, Charles University, Ke Karlovu 5, 121 16 Prague (Czech Republic); Šebek, J.; Henriques, M.S.; Vejpravová, J. [Institute of Physics, Academy of Sciences, Na Slovance 2, 182 21 Prague (Czech Republic); Gorbunov, D.I. [Institute of Physics, Academy of Sciences, Na Slovance 2, 182 21 Prague (Czech Republic); Dresden High Magnetic Field Laboratory (HLD-EMFL), Helmholtz-Zentrum, Dresden-Rossendorf, D-01314 Dresden (Germany); Havela, L. [Department of Condensed Matter Physics, Charles University, Ke Karlovu 5, 121 16 Prague (Czech Republic)

    2017-04-15

    Crystal structure, magnetization, and specific heat were studied on single crystal of uranium intermetallic compound UOsAl. It is a hexagonal Laves phase of MgZn{sub 2} type, space group P6{sub 3}/mmc, with lattice parameters a=536.4 pm, c=845.3 pm. Shortest inter-uranium distance 313 pm (along the c-axis) is considerably smaller than the Hill limit (340 pm). The compound is a weakly temperature-dependent paramagnet with magnetic susceptibility of ≈1.5*10{sup −8} m{sup 3} mol{sup −1} (at T=2 K), which is slightly higher with magnetic field along the a-axis compared to the c-axis. The Sommerfeld coefficient of electronic specific heat has moderate value of γ=36 mJ mol{sup −1} K{sup −2}. - Highlights: • Crystal structure and magnetic properties were studied on single crystal of UOsAl with hexagonal structure of MgZn{sub 2} type. • Shortest inter-uranium distance 313 pm (along the c-axis) is considerably smaller than the Hill limit (340 pm). • UOsAl has paramagnetic ground state as the compounds with T=Fe and Ru, i.e. 3d and 4d analogues of Os.

  14. Band structure and optical properties of diglycine nitrate crystal

    International Nuclear Information System (INIS)

    Andriyevsky, Bohdan; Ciepluch-Trojanek, Wioleta; Romanyuk, Mykola; Patryn, Aleksy; Jaskolski, Marcin

    2005-01-01

    Experimental and theoretical investigations of the electron energy characteristics and optical spectra for diglycine nitrate crystal (DGN) (NH 2 CH 2 COOH) 2 .HNO 3 , in the paraelectric phase (T=295K) are presented. Spectral dispersion of light reflection R(E) have been measured in the range of 3-22eV and the optical functions n(E) and k(E) have been calculated using Kramers-Kronig relations. First principal calculations of the electron energy characteristic and optical spectra of DGN crystal have been performed in the frame of density functional theory using CASTEP code (CAmbridge Serial Total Energy Package). Optical transitions forming the low-energy edge of fundamental absorption are associated with the nitrate groups NO 3 . Peculiarities of the band structure and DOS projected onto glycine and NO 3 groups confirm the molecular character of DGN crystal

  15. Crystal structure and density of helium to 232 kbar

    Science.gov (United States)

    Mao, H. K.; Wu, Y.; Jephcoat, A. P.; Hemley, R. J.; Bell, P. M.; Bassett, W. A.

    1988-01-01

    The properties of helium and hydrogen at high pressure are topics of great interest to the understanding of planetary interiors. These materials constitute 95 percent of the entire solar system. A technique was presented for the measurement of X-ray diffraction from single-crystals of low-Z condenses gases in a diamond-anvil cell at high pressure. The first such single-crystal X-ray diffraction measurements on solid hydrogen to 26.5 GPa were presented. The application of this technique to the problem of the crystal structure, equation of state, and phase diagram of solid helium is reported. Crucial for X-ray diffraction studies of these materials is the use of a synchrotron radiation source which provides high brillance, narrow collimation of the incident and diffracted X-ray beams to reduce the background noise, and energy-dispersive diffraction techniques with polychromatic (white) radiation, which provides high detection efficiency.

  16. Twinning structures in near-stoichiometric lithium niobate single crystals

    International Nuclear Information System (INIS)

    Yao, Shuhua; Chen, Yanfeng

    2010-01-01

    A near-stoichiometric lithium niobate single crystal has been grown by the Czochralski method in a hanging double crucible with a continuous powder supply system. Twins were found at one of the three characteristic growth ridges of the as-grown crystal. The twin structure was observed and analyzed by transmission synchrotron topography. The image shifts ΔX and ΔY in the transmission synchrotron topograph were calculated for the 3 anti 2 anti 12 and 0 anti 222 reflections based on results from high-resolution X-ray diffractometry. It is confirmed that one of the {01 anti 1 anti 2} m planes is the composition face of the twin and matrix crystals. The formation mechanism of these twins is discussed. (orig.)

  17. Ternary gallides RE{sub 4}Rh{sub 9}Ga{sub 5}, RE{sub 5}Rh{sub 12}Ga{sub 7} and RE{sub 7}Rh{sub 18}Ga{sub 11} (RE=Y, La-Nd, Sm, Gd, Tb). Intergrowth structures with MgCu{sub 2} and CaCu{sub 5} related slabs

    Energy Technology Data Exchange (ETDEWEB)

    Seidel, Stefan; Rodewald, Ute C.; Poettgen, Rainer [Univ. Muenster (Germany). Inst. fuer Anorganische und Analytische Chemie; Janka, Oliver [Univ. Oldenburg (Germany). Inst. fuer Chemie

    2017-07-01

    Fourteen ternary gallides RE{sub 4}Rh{sub 9}Ga{sub 5}, RE{sub 5}Rh{sub 12}Ga{sub 7} and RE{sub 7}Rh{sub 18}Ga{sub 11} (RE=Y, La-Nd, Sm, Gd, Tb) were synthesized from the elements by arc-melting, followed by different annealing sequences either in muffle or induction furnaces. The samples were characterized through Guinier powder patterns and the crystal structures of Ce{sub 4}Rh{sub 9}Ga{sub 5}, Ce{sub 5}Rh{sub 12}Ga{sub 7}, Ce{sub 7}Rh{sub 18}Ga{sub 11}, Nd{sub 5}Rh{sub 10.44(4)}Ga{sub 8.56(4)}, Nd{sub 4}Rh{sub 9}Ga{sub 5} and Gd{sub 4}Rh{sub 9}Ga{sub 5} were refined from single crystal X-ray diffractometer data. The new gallides are the n=2, 3 and 5 members of the RE{sub 2+n} Rh{sub 3+3n} Ga{sub 1+2n} structure series in the Parthe intergrowth concept. The slabs of these intergrowth structures derive from the cubic Laves phase MgCu{sub 2} (Mg{sub 2}Ni{sub 3}Si as ternary variant) and CaCu{sub 5} (CeCo{sub 3}B{sub 2} as ternary variant). Only the Nd{sub 5}Rh{sub 10.44(4)}Ga{sub 8.56(4)} crystal shows Rh/Ga mixing within the Laves type slabs. Magnetic susceptibility measurements reveal Pauli paramagnetism for Y{sub 4}Rh{sub 9}Ga{sub 5} and Curie-Weiss paramagnetism for Gd{sub 4}Rh{sub 9}Ga{sub 5} and Tb{sub 4}Rh{sub 9}Ga{sub 5}. Low-temperature data show ferromagnetic ordering at T{sub C}=78.1 (Gd{sub 4}Rh{sub 9}Ga{sub 5}) and 55.8 K (Tb{sub 4}Rh{sub 9}Ga{sub 5}).

  18. Organic compounds containing methoxy and cyanoacrylic acid: Synthesis, characterization, crystal structures, and theoretical studies

    Energy Technology Data Exchange (ETDEWEB)

    Khalaji, A. D., E-mail: alidkhalaji@yahoo.com [Golestan University, Department of Chemistry, Faculty of Science (Iran, Islamic Republic of); Maddahi, E. [Iran University of Science & Technology, Ms.C Educated, Department of Chemistry (Iran, Islamic Republic of); Dusek, M.; Fejfarova, K. [Institute of Physics of the ASCR, v.v.i. (Czech Republic); Chow, T. J. [Academia Sinica, Institute of Chemistry (China)

    2015-12-15

    Metal-free organic compounds 24-SC ((E)-2-cyano-3-(2,4-dimethoxyphenyl)acrylic acid) and 34-SC ((E)-2-cyano-3-(3,4-dimethoxyphenyl)acrylic acid), containing methoxy groups as a donor and the acrylic acid as an acceptor were synthesized and characterized by CHN, FT-IR, UV-Vis, {sup 1}H-NMR and single crystal X-ray diffraction and used as photosensitizers for the application of dye-sensitized solar cells (DSSC). The sensitizing characteristics of them were evaluated. Both compounds contain the natural molecule, its anionic form and the piperidinium cation and they differ by number of these molecules in the asymmetric unit. To get further insight into the effect of molecular structure on the performance of DSSC, their geometry and energies of HOMO and LUMO were optimized by density functional theory calculation at the B3LYP/6-31G(d) level with Gaussian 03. Overall conversion efficiencies of 0.78 under full sunlight irradiation are obtained for DSSCs based on the new metal-free organic dyes 24-SC and 34-SC.

  19. High-pressure synthesis, crystal structure and magnetic properties of TlCrO3 perovskite.

    Science.gov (United States)

    Yi, Wei; Matsushita, Yoshitaka; Katsuya, Yoshio; Yamaura, Kazunari; Tsujimoto, Yoshihiro; Presniakov, Igor A; Sobolev, Alexey V; Glazkova, Yana S; Lekina, Yuliya O; Tsujii, Naohito; Nimori, Shigeki; Takehana, Kanji; Imanaka, Yasutaka; Belik, Alexei A

    2015-06-21

    TlMO(3) perovskites (M(3+) = transition metals) are exceptional members of trivalent perovskite families because of the strong covalency of Tl(3+)-O bonds. Here we report on the synthesis, crystal structure and properties of TlCrO(3) investigated by Mössbauer spectroscopy, specific heat, dc/ac magnetization and dielectric measurements. TlCrO(3) perovskite is prepared under high pressure (6 GPa) and high temperature (1500 K) conditions. The crystal structure of TlCrO(3) is refined using synchrotron X-ray powder diffraction data: space group Pnma (no. 62), Z = 4 and lattice parameters a = 5.40318(1) Å, b = 7.64699(1) Å and c = 5.30196(1) Å at 293 K. No structural phase transitions are found between 5 and 300 K. TlCrO(3) crystallizes in the GdFeO(3)-type structure similar to other members of the perovskite chromite family, ACrO(3) (A(3+) = Sc, In, Y and La-Lu). The unit cell volume and Cr-O-Cr bond angles of TlCrO(3) are close to those of DyCrO(3); however, the Néel temperature of TlCrO(3) (TN≈ 89 K) is much smaller than that of DyCrO(3) and close to that of InCrO(3). Isothermal magnetization studies show that TlCrO(3) is a fully compensated antiferromagnet similar to ScCrO(3) and InCrO(3), but different from RCrO(3) (R(3+) = Y and La-Lu). Ac and dc magnetization measurements with a fine step of 0.2 K reveal the existence of two Néel temperatures with very close values at T(N2) = 87.0 K and T(N1) = 89.3 K. Magnetic anomalies near T(N2 )are suppressed by static magnetic fields and by 5% iron doping.

  20. Crystal Structure of the Vanadate-Inhibited Ca2+-ATPase

    DEFF Research Database (Denmark)

    Clausen, Johannes D.; Bublitz, Maike; Arnou, Bertrand Jean-Paul

    2016-01-01

    Vanadate is the hallmark inhibitor of the P-type ATPase family; however, structural details of its inhibitory mechanism have remained unresolved. We have determined the crystal structure of sarcoplasmic reticulum Ca2+-ATPase with bound vanadate in the absence of Ca2+. Vanadate is bound...... at the catalytic site as a planar VO3− in complex with water and Mg2+ in a dephosphorylation transition-state-like conformation. Validating bound VO3− by anomalous difference Fourier maps using long-wavelength data we also identify a hitherto undescribed Cl− site near the dephosphorylation site. Crystallization...... nucleotide analogs in the E2·VO3− structure with that in E2·BeF3− (E2P ground state analog) reveals multiple binding modes to the Ca2+-ATPase....

  1. First principles investigation of the structure of a bacteriochlorophyll crystal

    Energy Technology Data Exchange (ETDEWEB)

    Marchi, M. [Max-Planck-Institut fuer Festkoerperforschung, Stuttgart (Germany)]|[Centre d`Etudes Saclay, Gif-sur-Yvette (France); Hutter, J.; Parrinello, M. [Max-Planck-Institut fuer Festkoerperforschung, Stuttgart (Germany)

    1996-08-21

    In this communication we present an ab initio study of the crystal of methyl bacteriophorbide (MeBPheo) a, a bacteriochlorophyll derivative, and high-precision structure of which is available. Our main purpose has been to investigate the viability of the technique toward complex molecular systems relevant to biologically important phenomena, in this particular case photosynthesis. Here we present the following results: First, we show that DFT is capable of calculating nuclear positions in excellent agreement with the experimental X-ray structure. Second, the calculated electronic density of the HOMO orbital reveals a {pi} type bond between rings I and III, consistent with the one-dimensional chain structure of the MeBPheo a molecules in the crystal. Finally, after performing the optimization of the molecular geometry with one electron in the LUMO state, we find localized bond length changes near the ring II of the MeBPheo a. 19 refs., 3 figs.

  2. Determination of organic crystal structures by X ray powder diffraction

    CERN Document Server

    McBride, L

    2000-01-01

    The crystal structure of Ibuprofen has been solved from synchrotron X-ray powder diffraction data using a genetic algorithm (GA). The performance of the GA is improved by incorporating prior chemical information in the form of hard limits on the values that can be taken by the flexible torsion angles within the molecule. Powder X-ray diffraction data were collected for the anti-convulsant compounds remacemide, remacemide nitrate and remacemide acetate at 130 K on BM 16 at the X-ray European Synchrotron Radiation Facility (ESRF) at Grenoble. High quality crystal structures were obtained using data collected to a resolution of typically 1.5 A. The structure determinations were performed using a simulated annealing (SA) method and constrained Rietveld refinements for the structures converged to chi sup 2 values of 1.64, 1.84 and 1.76 for the free base, nitrate and acetate respectively. The previously unknown crystal structure of the drug famotidine Form B has been solved using X-ray powder diffraction data colle...

  3. The crystal structure and the phase transitions of pyridinium trifluoromethanesulfonate

    International Nuclear Information System (INIS)

    Jesariew, Dominik; Ilczyszyn, Maria M; Pietraszko, Adam

    2014-01-01

    The calorimetric and optical studies and the structural properties of pyridinium trifluoromethanesulfonate (abbreviated as PyHOTf) are reported. A sequence of four fully reversible solid–solid phase transitions, at 223.0, 309.0, 359.9 and 394.3 K, has been discovered. The phase transition sequence was confirmed by x-ray diffraction data. The crystal structures of three phases (V, IV and III) have been determined from the single crystal x-ray diffraction data. Structural properties of the high temperature phases are characterized using powder x-ray diffraction data measured in the 290–425 K temperature range. The structural changes triggered by the temperature change are discussed in relation to the phase transitions. Two low temperature phases (V and IV) belong to the P4 3 2 1 2 space group of the tetragonal system. The intermediate phases (III and II) are monoclinic and the prototype high temperature phase (I) is a pseudo-cubic (tetragonal) one. The low temperature phases (V and IV) are well ordered. The crystal structure of intermediate (III and II) and prototype (I) phases are characterized by high disorder of the pyridinium cations and triflate anions. (papers)

  4. Synthesis and magnetic properties of the high-pressure scheelite-type GdCrO{sub 4} polymorph

    Energy Technology Data Exchange (ETDEWEB)

    Dos santos-Garcia, A.J., E-mail: adossant@quim.ucm.es [Departamento de Quimica Inorganica I, Facultad de Ciencias Quimicas, Universidad Complutense de Madrid, 28040 Madrid (Spain); Climent-Pascual, E.; Gallardo-Amores, J.M.; Rabie, M.G. [Departamento de Quimica Inorganica I, Facultad de Ciencias Quimicas, Universidad Complutense de Madrid, 28040 Madrid (Spain); Doi, Y. [Division of Chemistry, Graduate School of Science, Hokkaido University, Sapporo 060-0810 (Japan); Romero de Paz, J. [CAI Tecnicas Fisicas, Facultad de Ciencias Fisicas, Universidad Complutense de Madrid, E-28040 Madrid (Spain); Beuneu, B. [Laboratoire Leon Brillouin (CEA-CNRS), CEA/Saclay-91191 Gif-sur-Yvette cedex (France); Saez-Puche, R. [Departamento de Quimica Inorganica I, Facultad de Ciencias Quimicas, Universidad Complutense de Madrid, 28040 Madrid (Spain)

    2012-10-15

    The scheelite-type polymorph of GdCrO{sub 4} has been obtained from the corresponding zircon-type compound under high pressure and temperature conditions, namely 4 GPa and 803 K. The crystal structure has been determined by X-ray powder diffraction. This GdCrO{sub 4} scheelite crystallizes in a tetragonal symmetry with space group I4{sub 1}/a (No. 88, Z=4), a=5.0501(1) A, c=11.4533(2) A and V=292.099(7) A{sup 3}. The thermal decomposition leads to the formation of the zircon-polymorph as intermediate phase at 773 K to end in the corresponding GdCrO{sub 3} distorted perovskite-structure at higher temperatures. Magnetic susceptibility and magnetization measurements suggest the existence of long-range antiferromagnetic interactions which have been also confirmed from specific heat measurements. Neutron powder diffraction data reveal the simultaneous antiferromagnetic Gd{sup 3+} and Cr{sup 5+} ordering in the scheelite-type GdCrO{sub 4} with a T{sub N}{approx}20 K. The magnetic propagation vector was found to be k=(0 0 0). Combined with group theory analysis, the best neutron powder diffraction fit was obtained with a collinear antiferromagnetic coupling in which the m{sub Cr{sup 5}{sup +}} and m{sub Gd{sup 3}{sup +}} magnetic moments are confined in the tetragonal basal plane according to the mixed representation {Gamma}{sub 6} Circled-Plus {Gamma}{sub 8}. Thermal decomposition of the GdCrO{sub 4} high pressure polymorph, from the scheelite-type through the zircon-type structure as intermediate to end in the GdCrO{sub 3} perovskite. Highlights: Black-Right-Pointing-Pointer New high pressure GdCrO{sub 4} polymorph crystallizing in the scheelite type structure. Black-Right-Pointing-Pointer It is an antiferromagnet with a metamagnetic transition at low magnetic fields. Black-Right-Pointing-Pointer We have determined its magnetic structure from powder neutron diffraction data. Black-Right-Pointing-Pointer Otherwise, the room pressure zircon-polymorph is a ferromagnet

  5. Synthesis and magnetic properties of the high-pressure scheelite-type GdCrO4 polymorph

    International Nuclear Information System (INIS)

    Dos santos-García, A.J.; Climent-Pascual, E.; Gallardo-Amores, J.M.; Rabie, M.G.; Doi, Y.; Romero de Paz, J.; Beuneu, B.; Sáez-Puche, R.

    2012-01-01

    The scheelite-type polymorph of GdCrO 4 has been obtained from the corresponding zircon-type compound under high pressure and temperature conditions, namely 4 GPa and 803 K. The crystal structure has been determined by X-ray powder diffraction. This GdCrO 4 scheelite crystallizes in a tetragonal symmetry with space group I4 1 /a (No. 88, Z=4), a=5.0501(1) Å, c=11.4533(2) Å and V=292.099(7) Å 3 . The thermal decomposition leads to the formation of the zircon–polymorph as intermediate phase at 773 K to end in the corresponding GdCrO 3 distorted perovskite-structure at higher temperatures. Magnetic susceptibility and magnetization measurements suggest the existence of long-range antiferromagnetic interactions which have been also confirmed from specific heat measurements. Neutron powder diffraction data reveal the simultaneous antiferromagnetic Gd 3+ and Cr 5+ ordering in the scheelite-type GdCrO 4 with a T N ∼20 K. The magnetic propagation vector was found to be k=(0 0 0). Combined with group theory analysis, the best neutron powder diffraction fit was obtained with a collinear antiferromagnetic coupling in which the m Cr 5+ and m Gd 3+ magnetic moments are confined in the tetragonal basal plane according to the mixed representation Γ 6 ⊕ Γ 8 . Thermal decomposition of the GdCrO 4 high pressure polymorph, from the scheelite-type through the zircon-type structure as intermediate to end in the GdCrO 3 perovskite. Highlights: ► New high pressure GdCrO 4 polymorph crystallizing in the scheelite type structure. ► It is an antiferromagnet with a metamagnetic transition at low magnetic fields. ► We have determined its magnetic structure from powder neutron diffraction data. ► Otherwise, the room pressure zircon–polymorph is a ferromagnet. ► The paper will be a great contribution in the study of 3d–4f magnetic interactions.

  6. Electron microscopic study on SrGdMnO4

    International Nuclear Information System (INIS)

    Nakano, Hiromi; Ishizawa, Nobuo; Kamegashira, Naoki; Zulhadjri; Shishido, Toetsu

    2006-01-01

    Single crystals of SrGdMnO 4 have been synthesized by the floating zone method. The structure was characterized as the K 2 NiF 4 -type, using X-ray diffraction (XRD) and a transmission electron microscope (TEM). Presence of weak reflections breaking the archetypal tetragonal symmetry was observed from the selected area diffraction (SAD). The compound was found to have an orthorhombic unit cell of a ≅ b = 0.532(4) nm, c = 1.271(6) nm, by taking the a and b axes along the diagonal directions on the basal plane of the tetragonal archetype. Structural change occurred around 1018 K. The weak reflections disappeared in the SAD pattern, suggesting that crystal is of the archetype above 1018 K

  7. Effect of Gd3+ Ions on the Thermal Behavior, Optical, Electrical and Magnetic Properties of PbS Thin Films

    Science.gov (United States)

    Ravishankar, S.; Balu, A. R.; Nagarethinam, V. S.

    2018-02-01

    This paper reports the effect of Gd doping concentration on the thermal behavior, structural, morphological, optical, electrical and magnetic properties of PbS thin films. Gd doping concentration in PbS was varied as 0 wt.%, 1 wt.%, 2 wt.%, 3 wt.% and 4 wt.%, respectively. Thermogravimetric-Differential Thermal Analysis curves confirm that both the undoped and doped films become well crystallized above 354°C and 342°C, respectively. X-ray diffraction studies confirm that all the films exhibit face-centered cubic crystal structure with a strong (2 0 0) preferential growth. Undoped films exhibit triangular-shaped grains which modify to small cuboids with Gd doping. Energy dispersive x-ray spectra confirm the presence of Gd in the doped films. Transmission electron microscopy images confirm the presence of nanosized grains for both the undoped and doped films. The doped films showed increased transparency and improved magnetic behaviour. The results obtained confirm that Gd3+, a rare earth ion, strongly influences the physical properties of PbS thin films to a large extent.

  8. Czochralski growth and scintillation properties of Ce: (Gd, Y,Lu) .sub.3./sub. (Al,Ga).sub.5./sub.O.sub.12./sub. single crystals

    Czech Academy of Sciences Publication Activity Database

    Kamada, K.; Průša, Petr; Nikl, Martin; Blažek, K.; Endo, T.; Tsutsumi, K.; Kurosawa, S.; Yokota, Y.; Yoshikawa, A.

    2014-01-01

    Roč. 61, č. 1 (2014), 293-296 ISSN 0018-9499 Institutional support: RVO:68378271 Keywords : oxides * scintillator materials * scintillators * single crystal growth Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.283, year: 2014

  9. Luminescence rise time in self-activated PbWO4 and Ce-doped Gd3Al2Ga3O12 scintillation crystals

    CERN Document Server

    E. Auffray; A. Borisevich; V. Gulbinas; A. Fedorov; M. Korjik; M.T. Lucchini; V. Mechinsky; S. Nargelas; E. Songaila; G. Tamulaitis; A. Vaitkevičius; S. Zazubovich

    2016-01-01

    The time resolution of scintillation detectors of ionizing radiation is one of the key parameters sought for in the current and future high-energy physics experiments. This study is encouraged by the necessity to find novel detection methods enabling a sub-10-ps time resolution in scintillation detectors and is focused on the exploitation of fast luminescence rise front. Time-resolved photoluminescence (PL) spectroscopy and thermally stimulated luminescence techniques have been used to study two promising scintillators: self-activated lead tungstate (PWO, PbWO4) and Ce-doped gadolinium aluminum gallium garnet (GAGG, Gd3Al2Ga3O12). A sub-picosecond PL rise time is observed in PWO, while longer processes in the PL response in GAGG:Ce are detected and studied. The mechanisms responsible for the PL rise time in self-activated and doped scintillators are under discussion.

  10. Crystal structure of four-stranded Oxytricha telomeric DNA

    Science.gov (United States)

    Kang, C.; Zhang, X.; Ratliff, R.; Moyzis, R.; Rich, A.

    1992-01-01

    The sequence d(GGGGTTTTGGGG) from the 3' overhang of the Oxytricha telomere has been crystallized and its three-dimensional structure solved to 2.5 A resolution. The oligonucleotide forms hairpins, two of which join to make a four-stranded helical structure with the loops containing four thymine residues at either end. The guanine residues are held together by cyclic hydrogen bonding and an ion is located in the centre. The four guanine residues in each segment have a glycosyl conformation that alternates between anti and syn. There are two four-stranded molecules in the asymmetric unit showing that the structure has some intrinsic flexibility.

  11. Dynamic Behavior of Helical Structure in Ferroelectric Liquid Crystals

    Science.gov (United States)

    Katayama, Takashi; Uehara, Hiroyuki; Furue, Hirokazu; Hatano, Jun

    2004-09-01

    Ferroelectric liquid crystals (FLCs) take a helical structure which can be unwound by the application of an electric field. Although the static orientational process of FLC molecules is well known, the dynamic modification process of the helical structure is not clearly understood. We formulated equations for simulating the dynamic response in terms of the elastic free-energy density based on the continuum theory, and subsequently was solved the dynamic equations numerically. Furthermore, the conoscopic image was simulated by a 4× 4 matrix method. We investigated the effect of spontaneous polarization and dielectric anisotropy on the dynamic behavior of the helical structure in FLC.

  12. Structural evolution in the crystallization of rapid cooling silver melt

    Science.gov (United States)

    Tian, Z. A.; Dong, K. J.; Yu, A. B.

    2015-03-01

    The structural evolution in a rapid cooling process of silver melt has been investigated at different scales by adopting several analysis methods. The results testify Ostwald's rule of stages and Frank conjecture upon icosahedron with many specific details. In particular, the cluster-scale analysis by a recent developed method called LSCA (the Largest Standard Cluster Analysis) clarified the complex structural evolution occurred in crystallization: different kinds of local clusters (such as ico-like (ico is the abbreviation of icosahedron), ico-bcc like (bcc, body-centred cubic), bcc, bcc-like structures) in turn have their maximal numbers as temperature decreases. And in a rather wide temperature range the icosahedral short-range order (ISRO) demonstrates a saturated stage (where the amount of ico-like structures keeps stable) that breeds metastable bcc clusters. As the precursor of crystallization, after reaching the maximal number bcc clusters finally decrease, resulting in the final solid being a mixture mainly composed of fcc/hcp (face-centred cubic and hexagonal-closed packed) clusters and to a less degree, bcc clusters. This detailed geometric picture for crystallization of liquid metal is believed to be useful to improve the fundamental understanding of liquid-solid phase transition.

  13. The crystal structure of synthetic kutinaite, Cu14Ag6As7

    DEFF Research Database (Denmark)

    Karanovic, Ljiljana; Poleti, Dejan; Makovicky, Emil

    2002-01-01

    kutinaite, X-ray diffraction, powder method, crystal structure, icosahedral alloy, arsenide, metal clusters......kutinaite, X-ray diffraction, powder method, crystal structure, icosahedral alloy, arsenide, metal clusters...

  14. Synthesis and Crystal Structure of Ethyl 2-(benzo[d]oxazol-2-yl)-5 ...

    African Journals Online (AJOL)

    dihydroisoxazole-4-carboxylate (5) was synthesized and studied by the single crystal X-ray diffraction method. Its structure was confirmed by IR, 1H and 13C NMR spectroscopy, microanalyses, and X-ray single crystal structure determination.

  15. EVO—Evolutionary algorithm for crystal structure prediction

    Science.gov (United States)

    Bahmann, Silvia; Kortus, Jens

    2013-06-01

    We present EVO—an evolution strategy designed for crystal structure search and prediction. The concept and main features of biological evolution such as creation of diversity and survival of the fittest have been transferred to crystal structure prediction. EVO successfully demonstrates its applicability to find crystal structures of the elements of the 3rd main group with their different spacegroups. For this we used the number of atoms in the conventional cell and multiples of it. Running EVO with different numbers of carbon atoms per unit cell yields graphite as the lowest energy structure as well as a diamond-like structure, both in one run. Our implementation also supports the search for 2D structures and was able to find a boron sheet with structural features so far not considered in literature. Program summaryProgram title: EVO Catalogue identifier: AEOZ_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEOZ_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: GNU General Public License version 3 No. of lines in distributed program, including test data, etc.: 23488 No. of bytes in distributed program, including test data, etc.: 1830122 Distribution format: tar.gz Programming language: Python. Computer: No limitations known. Operating system: Linux. RAM: Negligible compared to the requirements of the electronic structure programs used Classification: 7.8. External routines: Quantum ESPRESSO (http://www.quantum-espresso.org/), GULP (https://projects.ivec.org/gulp/) Nature of problem: Crystal structure search is a global optimisation problem in 3N+3 dimensions where N is the number of atoms in the unit cell. The high dimensional search space is accompanied by an unknown energy landscape. Solution method: Evolutionary algorithms transfer the main features of biological evolution to use them in global searches. The combination of the "survival of the fittest" (deterministic) and the

  16. Effect of annealing on the structural and electrical properties of Gd2O3/Si interface for MOS capacitors

    Science.gov (United States)

    Pattabi, Manjunatha; Thilipan, G. Arun Kumar

    2017-05-01

    The current investigation deals with the effect of post deposition annealing on the properties of Gadolinium oxide and its interface with silicon substrate. The films were deposited by radio-frequency magnetron sputtering and subsequently annealed in air and nitrogen ambient. Formation of interface layer was confirmed by fourier transform infrared (FTIR) spectroscopy and the variations in grain size were studied by powder X-ray diffraction (XRD). Capacitors with Gd2O3 film as a gate dielectric were fabricated using Al as the top electrode and the effect of interface layer in the flat band shift was examined. From this study, it was revealed that thermal annealing in nitrogen reduces oxide trap density and improves the device functionality by behaving as a barrier for oxygen diffusion.

  17. Potassium and magnesium succinatouranilates – Synthesis and crystal structure

    Energy Technology Data Exchange (ETDEWEB)

    Novikov, S.A., E-mail: serg.alex.novikov@gmail.com [Samara National Research University, 443086 Samara (Russian Federation); Grigoriev, M.S. [Frumkin Institute of Physical Chemistry and Electrochemistry RAS, 119071 Moscow (Russian Federation); Serezhkina, L.B.; Serezhkin, V.N. [Samara National Research University, 443086 Samara (Russian Federation)

    2017-04-15

    Single crystal X-ray diffraction has been applied to determine the structures of two new uranyl coordination polymers: K{sub 2}[(UO{sub 2}){sub 2}(C{sub 4}H{sub 4}O{sub 4}){sub 3}] (1) and [Mg(H{sub 2}O){sub 6}] [(UO{sub 2}){sub 2}(C{sub 4}H{sub 4}O{sub 4}){sub 3}]·2H{sub 2}O (2), where C{sub 4}H{sub 4}O{sub 4}{sup 2-} is succinate anion. Crystals of 1 and 2 contain polymeric complex anions [(UO{sub 2}){sub 2}(C{sub 4}H{sub 4}O{sub 4}){sub 3}]{sup 2-} with the same A{sub 2}Q{sup 02}{sub 3} crystallochemical formula (A=UO{sub 2}{sup 2+}, Q{sup 02}=C{sub 4}O{sub 4}H{sub 4}{sup 2-}), and have layered (1) or chain (2) structure. It has been found, that conformation of succinate ions is one of the factors, which affects the structure of [(UO{sub 2}){sub 2}(C{sub 4}H{sub 4}O{sub 4}){sub 3}]{sup 2-} anions. IR spectra of these new compounds are in good agreement with crystallographic data. Topological analysis of the uranium dicarboxylates with A{sub 2}Q{sup 02}{sub 3} crystallochemical formula has shown the presence of five isomers which differ from each other in coordination sequences and / or dimensionality. - Graphical abstract: Crystal structures of two new uranium(VI) coordination polymers with succinate linkers, namely K{sub 2}[(UO{sub 2}){sub 2}(C{sub 4}H{sub 4}O{sub 4}){sub 3}] (1) and [Mg(H{sub 2}O){sub 6}][(UO{sub 2}){sub 2}(C{sub 4}H{sub 4}O{sub 4}){sub 3}]·2H{sub 2}O (2), were determined by single-crystal XRD. Crystals of studied compounds are based on 2D or 1D structural units with the same composition and crystallochemical formula. Topological isomerism in A{sub 2}Q{sup 02}{sub 3} crystallochemical group and conformations of succinate anions in uranyl complexes are under discussion. - Highlights: • Two new uranium coordination polymers were synthesized. • Their structural units have the same composition and crystallochemical formula. • In spite the same composition and CCF dimensionality of units is different. • Structural features of uranyl CPs

  18. Crystal Structure of the Human Laminin Receptor Precursor

    Energy Technology Data Exchange (ETDEWEB)

    Jamieson,K.; Wu, J.; Hubbard, S.; Meruelo, D.

    2008-01-01

    The human laminin receptor (LamR) interacts with many ligands, including laminin, prions, Sindbis virus, and the polyphenol (-)-epigallocatechin-3-gallate (EGCG), and has been implicated in a number of diseases. LamR is overexpressed on tumor cells, and targeting LamR elicits anti-cancer effects. Here, we report the crystal structure of human LamR, which provides insights into its function and should facilitate the design of novel therapeutics targeting LamR.

  19. synthesis and crystal structure of trinuclear potassium(i)

    African Journals Online (AJOL)

    DCC = distance between ring centroids; α perpendicular distance of Cg(I) from ring J;. Cg ring O7N5C4C5N6, O16N11C8C9N12 and O1 thesis and crystal structure of trinuclear potassium(I) complex. Bull. Chem. Soc. Ethiop. 2017, 31(2) anions, and connects with five adjacent OBNF2– anions through seven n bonds ...

  20. The crystal structure of urea oxalic acid (2:1)

    NARCIS (Netherlands)

    Harkema, Sybolt; Bats, J.W.; Weyenberg, A.M.; Feil, D.

    1972-01-01

    The crystal structure of urea oxalic acid, 2[CO(NH2)2].(COOH)2 has been determined using three-dimensional X-ray data, collected on an automatic diffractometer. The space group is P21/c. The lattice constants are: a = 5.058 (3), b = 12.400 (3), c = 6.964 (2) A, fl= 98"13 (7) °. The number of

  1. Preparation, crystal structure, and characterization of an inorganic ...

    Indian Academy of Sciences (India)

    Home; Journals; Journal of Chemical Sciences; Volume 120; Issue 3. Preparation, crystal structure, and characterization of an inorganic-organic hybrid polyoxoniobate [Cu(en)2]3[Cu(en)2(H2O)]1.5[K0.5Nb24O72H14.5]2.25H2O. Jing-Ping Wang Hong-Yu Niu Jing-Yang Niu. Volume 120 Issue 3 May 2008 pp 309-313 ...

  2. Crystal structure studies on plate/shelf like disodium ditungstate

    Indian Academy of Sciences (India)

    Inorganic materials; disodium ditungstate; crystal structure; scanning electron microscopy; X-ray ... generation, and horizontal electric furnace with quartz tube ... Unit cell dimensions: a = 7·22192(11) Е, b = 11·91559(17) Е, c = 14·74755(23) Е. Cell content: 8 Na2W2O7). Atom. Position. X(σ(X)). Y(σ(Y)). Z(σ(Z)). B(σ(B)). W (1).

  3. Structure of REE ethylene diamine tetraacetates in crystals and solutions

    International Nuclear Information System (INIS)

    Ternovaya, T.V.; Shelest, V.P.; Gerasimenko, N.V.; Il'nitskaya, E.L.

    1985-01-01

    Systematic investigations into the structures of REE ethylene diamine tetraacetat complexes in crystals and solutions have been carried out using spectrography, PMR, IR-spectroscopy and thermogravimetric methods. The existence of crystal complexes of similar composition is established for the whole series of REE with the coordination number=9 (in the yttrium group, possibly, 8) and with three coordinated water molecules studied by X-ray diffraction method. Such structures are not realized in solutions, in crystals they are thermodynamically stable in the cerium group and spontaneously disintegrate in the yttrium group to transform to a more stable form KLnEDTAx2H 2 O, analogous in its structure to dissolved. complexes of the group. It is stated that anhydrous complexes don't exist. The EDTA in crystals is always six-dentate and in solutions from La through Nd is five-dentate, from Nd through Tb an equilibrium between two forms is observed with EDTA being five-dentate and six-dentate, and coordination number 8 with a further reduction to 7 and an increase to six-dentant the series end. In the cerium group complexes 3 mol. H 2 O are coordinated in solution, in the middle of the series the form equilibrium with 3 and 2 H 2 O molecules with reduction to 1 H 2 O by the series end, is observed. The isomer number of EDTA and REE complexes (from neodymium to lutetium) is equal to 2. The thermodynamic characteristics of LnEDTA-complexes are completely explained by changes in their structure in the REE series

  4. Advances in Nanophotonics: Active Photonic Crystal Structures and Devices

    DEFF Research Database (Denmark)

    Hvam, Jørn Märcher

    ) properties that do not exist in nature. Periodic structuring on the length scale of the wavelength of light as in photonic crystals, on the other hand, dramatically influences the propagation of light as well as the fundamental interaction between light and matter. In this talk, I shall discuss some...... important consequences on spontaneous emission and lasing as well as some aspects of slow light and nonlinear interactions....

  5. Synthesis and crystal structure of [chlorobis (triphenylphospino)(p ...

    Indian Academy of Sciences (India)

    The structure of complex 3 was confirmed by X-ray crystallography. It has been found to crystallize in the triclinic system with space group P-1 and unit cell parameters: a = 10.207(5) Å, b = 13.027(5) Å, c = 16.269(5) Å, = 100.054(5)°, = 99.228(5)° and = 97.234(5)°. This complex has distorted tetrahedral geometry with ...

  6. Crystal structure of the uranyl-oxide mineral rameauite

    Czech Academy of Sciences Publication Activity Database

    Plášil, Jakub; Škoda, R.; Čejka, J.; Bourgoin, V.; Boulliard, J.C.

    2016-01-01

    Roč. 28, č. 5 (2016), s. 959-967 ISSN 0935-1221 R&D Projects: GA MŠk LO1603 EU Projects: European Commission(XE) CZ.2.16/3.1.00/24510 Institutional support: RVO:68378271 Keywords : rameauite * uranyl-oxide hydroxy-hydrate * crystal structure * Raman spectrum Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.362, year: 2016

  7. Theoretical study on the molecular and crystal structures of nitrogen ...

    Indian Academy of Sciences (India)

    The molecular and crystal structure of the adduct NF3·BF3 was studied computationally using density functional theory. It shows that the adduct exists in the form of a complex but is not ionic. The heats of formation in the gas and the condensed phase of the adduct are −1266.09 and −1276.37 kJ·mol−1, respectively, which ...

  8. Synthesis and crystal structure of a trihydrate of dinuclear ...

    African Journals Online (AJOL)

    A new compound, [Cd2(C7H6N2)3(C6H4O2N)4]·3H2O (1), has been prepared under mild hydrothermal conditions and structurally characterized by single crystal X-ray diffraction. The two cadmium(II) ions are bridged by a carboxyl group from one 2-pyridinecarboxylate ligand. The thermal gravimetry (TG) data indicate ...

  9. Luminescence properties of piezoelectric single crystals with langasite structure

    International Nuclear Information System (INIS)

    Itoh, Minoru; Takagi, Shinya; Kitaura, Mamoru; Fujita, Masami; Endo, Naoyuki

    2007-01-01

    Luminescence properties of single crystals of langasite (LGS), langataite (LGT), and langanite (LGN) are investigated at 5 K by using synchrotron radiation as an exciting light source. Two emission bands are observed at 420 and 500 nm in LGS, at 410 and 460 nm in LGT, and at 500 and 535 nm in LGN. The origin of these bands is discussed by reference to the electronic structure of LGS

  10. Inter-atomic bonding and dielectric polarization in Gd3+ incorporated Co-Zn ferrite nanoparticles

    International Nuclear Information System (INIS)

    Pawar, R.A.; Desai, S.S.; Patange, S.M.; Jadhav, S.S.; Jadhav, K.M.

    2017-01-01

    A series of ferrite with a chemical composition Co 0.7 Zn 0.3 Gd x Fe 2−x O 4 (where x=0.0 to x=0.1) were prepared by sol-gel auto-combustion method. X-ray diffraction pattern were used to determine the crystal structure and phase formation of the prepared samples. Scanning electron microscopy is used to study the surface morphology of the prepared samples. Elastic properties were determined from the infrared spectroscopy. Debye temperature, wave velocities, elastic constants found to increase with the increase in Gd 3+ substitution. Dielectric properties such as dielectric constant and dielectric loss were studied as a function of Gd 3+ substitution and frequency. Dielectric constant decreased with the increase in frequency and Gd 3+ substitution. Behavior of dielectric properties was explained on the basis of Maxwell-Wagner interfacial polarization which in accordance with Koops phenomenological theory. Real and imaginary part of impedance was studied as a function of resistance and Gd 3+ substitution. The behavior of impedance is systematically discussed on the basis of resistance-capacitance circuit.

  11. Programmatic conversion of crystal structures into 3D printable files using Jmol

    OpenAIRE

    Scalfani, Vincent F.; Williams, Antony J.; Tkachenko, Valery; Karapetyan, Karen; Pshenichnov, Alexey; Hanson, Robert M.; Liddie, Jahred M.; Bara, Jason E.

    2016-01-01

    Background Three-dimensional (3D) printed crystal structures are useful for chemistry teaching and research. Current manual methods of converting crystal structures into 3D printable files are time-consuming and tedious. To overcome this limitation, we developed a programmatic method that allows for facile conversion of thousands of crystal structures directly into 3D printable files. Results A collection of over 30,000 crystal structures in crystallographic information file (CIF) format from...

  12. Crystal Structures of Aedes Aegypt Alanine Glyoxylate Aminotransferase

    Energy Technology Data Exchange (ETDEWEB)

    Han,Q.; Robinson, H.; Gao, Y.; Vogelaar, N.; Wilson, S.; Rizzi, M.; Li, J.

    2006-01-01

    Mosquitoes are unique in having evolved two alanine glyoxylate aminotransferases (AGTs). One is 3-hydroxykynurenine transaminase (HKT), which is primarily responsible for catalyzing the transamination of 3-hydroxykynurenine (3-HK) to xanthurenic acid (XA). Interestingly, XA is used by malaria parasites as a chemical trigger for their development within the mosquito. This 3-HK to XA conversion is considered the major mechanism mosquitoes use to detoxify the chemically reactive and potentially toxic 3-HK. The other AGT is a typical dipteran insect AGT and is specific for converting glyoxylic acid to glycine. Here we report the 1.75{angstrom} high-resolution three-dimensional crystal structure of AGT from the mosquito Aedes aegypti (AeAGT) and structures of its complexes with reactants glyoxylic acid and alanine at 1.75 and 2.1{angstrom} resolution, respectively. This is the first time that the three-dimensional crystal structures of an AGT with its amino acceptor, glyoxylic acid, and amino donor, alanine, have been determined. The protein is dimeric and adopts the type I-fold of pyridoxal 5-phosphate (PLP)-dependent aminotransferases. The PLP co-factor is covalently bound to the active site in the crystal structure, and its binding site is similar to those of other AGTs. The comparison of the AeAGT-glyoxylic acid structure with other AGT structures revealed that these glyoxylic acid binding residues are conserved in most AGTs. Comparison of the AeAGT-alanine structure with that of the Anopheles HKT-inhibitor complex suggests that a Ser-Asn-Phe motif in the latter may be responsible for the substrate specificity of HKT enzymes for 3-HK.

  13. A crystal chemistry approach for high-power ytterbium doped solid-state lasers: diffusion-bonded crystals and new crystalline hosts; Relations structures-proprietes dans les lasers solides de puissance a l'ytterbium: elaboration et caracterisation de nouveaux materiaux et de cristaux composites soudes par diffusion

    Energy Technology Data Exchange (ETDEWEB)

    Gaume, R

    2002-11-15

    This work deals with ytterbium based crystals for high-power laser applications. In particular, we focus our interest in reducing crystal heating and its consequences during laser operation following two different ways. First, we review the specific properties of ytterbium doped solid-state lasers in order to define a figure-of-merit which gives the evaluation of laser performances, thermo-mechanical and thermo-optical properties. Bearing in mind this analysis, we propose a set of theoretical tools, based on the crystallographic structure of the crystal and its chemical composition, to predict thermo-mechanical and optical potentials. This approach, used for the seek of new Yb{sup 3+}-doped materials for high-power laser applications, shows that simple oxides containing rare-earths are favorable. Therefore, the spectroscopic properties of six new materials Yb{sup 3+}:GdVO{sub 4}, Yb{sup 3+}:GdAlO{sub 3}, Yb{sup 3+}:Gd{sub 2}O{sub 3}, Yb{sup 3+}:Sc{sub 2}SiO{sub 5}, Yb{sup 3+}:CaSc{sub 2}O{sub 4} and Yb{sup 3+}:SrSc{sub 2}O{sub 4} are described. The second aspect developed in this work deals with thermal properties enhancement of already well characterized laser materials. Two different ways are explored: a) elaboration by diffusion bonding of end-caps lasers with undoped crystals (composite crystals). Thus, different composites were obtained and a fairly lowering of thermal lensing effect was observed during laser operation. b) strengthening of crystalline structures by ionic substitution of one of its constituents. We demonstrate how crystal growth ability can be improved by a cationic substitution in the case of Yb{sup 3+}:BOYS, a largely-tunable laser material which is of great interest for femtosecond pulses generation. (author)

  14. Crystal structure of lead(II tartrate: a redetermination

    Directory of Open Access Journals (Sweden)

    Matthias Weil

    2015-01-01

    Full Text Available Single crystals of poly[μ4-tartrato-κ6O1,O3:O1′:O2,O4:O4′-lead], [Pb(C4H4O6]n, were grown in a gel medium. In comparison with the previous structure determination of this compound from laboratory powder X-ray diffraction data [De Ridder et al. (2002. Acta Cryst. C58, m596–m598], the redetermination on the basis of single-crystal data reveals the absolute structure, all atoms with anisotropic displacement parameters and a much higher accuracy in terms of bond lengths and angles. It could be shown that a different space group or incorporation of water as reported for similarly gel-grown lead tartrate crystals is incorrect. In the structure, each Pb2+ cation is bonded to eight O atoms of five tartrate anions, while each tartrate anion links four Pb2+ cations. The resulting three-dimensional framework is stabilized by O—H...O hydrogen bonds between the OH groups of one tartrate anion and the carboxylate O atoms of adjacent anions.

  15. Revealing Structural Transformations during Crystallization of DNA-Nanoparticle Assemblies

    Science.gov (United States)

    Zhang, Yugang; Lu, Fang; van der Lelie, Daniel; Gang, Oleg

    2013-03-01

    Nanoparticle assembly via sequence-specific DNA recognition emerges as a powerful strategy for the fabrication of nanoparticle (NP)-based crystalline materials. Generally, a delicate thermal annealing is essential for the crystallization of NPs from kinetically trapped disordered states. Due to the complex coupling between interactions, entropic and chain effects in these systems, the crystallization pathway remains an intricate and open question. Herein, we present an experimental study of the crystallization process for DNA-directed nanoparticle assembly systems using synchrotron-based small angle x-ray scattering (SAXS). We demonstrated the effects of two crystallization-dominant factors, namely, temperature and volume fraction, on the structural transformation and order development. By combining a single component and binary systems we uncovered the evolution of global and local particle arrangements, such as correlation length, compositional disorder and coordination number, during the phase transformation. Research was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, under Contract No. DE-AC02-98CH10886.

  16. Spectroscopic properties of transparent Er-doped oxyfluoride glass-ceramics with GdF₃.

    Science.gov (United States)

    Środa, Marcin; Szlósarczyk, Krzysztof; Różański, Marek; Sitarz, Maciej; Jeleń, Piotr

    2015-01-05

    Optically active glass-ceramics (GC) with the low-phonon phases of fluorides, doped with Er(3+) was studied. Glass based on SiO₂-Al₂O₃-Na₂F₂-Na₂O-GdF₃-BaO system was obtained. Dopant were introduced to the glass in an amount of 0.01 mol Er₂O₃ per 1 mol of glass. DTA/DSC study shows multi-stage crystallization. XRD identification of obtained phases did not confirm the presence of pure GdF₃ phase. Instead of that ceramization process led to formation of NaGdF₄ and BaGdF₅. The structural changes were studied using FT-IR spectroscopic method. The study of luminescence of the samples confirmed that optical properties of the obtained GC depend on crystallizing phases during ceramization. Time resolved spectroscopy of Er-doped glass showed the 3 and 8 times increase of lifetime of emission from (4)S₃/₂ and (4)F₉/₂ states, respectively. It confirms the erbium ions have ability to locate in the low phonon gadolinium-based crystallites. The results give possibility to obtain a new material for optoelectronic application. Copyright © 2014 Elsevier B.V. All rights reserved.

  17. Synthesis and crystal structure determination of Br2SeIBr ...

    Indian Academy of Sciences (India)

    Unknown

    Abstract. In this paper polyhalogen–chalcogen Br2SeIBr was synthesized and the crystal structure was de- termined by single crystal X-ray diffraction method. This compound was prepared in the temperature range. 150–50°C which was brownish-red in colour and crystallized in monoclinic crystal system and space group.

  18. Synthesis and Single Crystal X-Ray Structure Determination of 3,3',5 ...

    African Journals Online (AJOL)

    Single crystal structure determination at 100 K revealed needle-like crystals in an orthorhombic crystal system. The asymmetric unit of the cell consists of an isolated chloride ion, one half of a tetrahedral [MnCl4]2- anion, a [H2Me4bpz]2+ dication and one half of a molecule of water. Keywords: Crystal Engineering, Hydrogen ...

  19. Crystal structure of (V, Mo)84P49

    International Nuclear Information System (INIS)

    Lomnitskaya, Ya.F.; Orishchin, S.V.; Kuz'ma, Yu.B.; Babizhetskij, V.S.; Geren, R.

    2004-01-01

    New ternary compound (V, Mo) 84 P 49 of the V 3.2 Mo 8.8 P 7.0 composition was synthesized. It is found by means of technique of monocrystal the compound is crystallized as its own structural type: sp.gr. P6-bar, a=2.52015(3), c=0.330070(5) nm; R F =0.054, R ω F=0.058 for 1894 reflexes with F hkl >4.0σ(F hkl ). Parameters of atoms and technique of their distribution in the structure were determined. The (V, Mo) 84 P 49 structure combines in association with the earlier known (Ti, Mo) 36 P 21 structure into the new homologous row, the first member of which is a Cr 12 P 7 structure [ru

  20. Crystal structure of inactive form of Rab3B

    International Nuclear Information System (INIS)

    Zhang, Wei; Shen, Yang; Jiao, Ronghong; Liu, Yanli; Deng, Lingfu; Qi, Chao

    2012-01-01

    Highlights: ► This is the first structural information of human Rab3B. ► To provides a structural basis for the GDP/GTP switch in controlling the activity of Rab3. ► The charge distribution of Rab3B indicates its unique roles in vesicular trafficking. -- Abstract: Rab proteins are the largest family of ras-related GTPases in eukaryotic cells. They act as directional molecular switches at membrane trafficking, including vesicle budding, cargo sorting, transport, tethering, and fusion. Here, we generated and crystallized the Rab3B:GDP complex. The structure of the complex was solved to 1.9 Å resolution and the structural base comparison with other Rab3 members provides a structural basis for the GDP/GTP switch in controlling the activity of small GTPase. The comparison of charge distribution among the members of Rab3 also indicates their different roles in vesicular trafficking.