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Sample records for yb crystal structures

  1. Single-crystal structure refinement of YbF{sub 2} with a remark about YbH{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Reckeweg, Olaf; DiSalvo, Francis J. [Cornell Univ., Ithaca, NY (United States). Dept. of Chemistry and Chemical Biology

    2017-07-01

    Transparent-yellow single crystals of YbF{sub 2} were obtained as only crystalline product from the solid-state reaction of Yb and teflon designed to yield 'Yb{sub 3}C{sub 3}F{sub 2}' in addition to some amorphous black material. The first single-crystal structure determination of YbF{sub 2} (cubic space group Fm anti 3m, CaF{sub 2}-type structure, a = 559.46(16) pm; R1 = 1.2%, wR2 = 3.2%) was the starting point to compare isostructural binary fluorides MF{sub 2} and hydrides MH{sub 2} (M = Ca, Yb, Eu, Sr and Ba) exhibiting an as-yet unexplained small volume per formula unit for YbH{sub 2}.

  2. Synthesis, properties, and crystal structure of complex Cp2Yb(DAD)

    International Nuclear Information System (INIS)

    Trifonov, A.A.; Kirillov, E.N.; Bochkarev, M.N.; Shumani, G.; Myule, S.

    1999-01-01

    Diazadiene complex of trivalent ytterbium Cp 2 Yb(DAD) (1) (DAD = Bu 1 -N CH-CH = N-Bu 1 ) was obtained by three routes: the oxidation of Cp 2 Yb(THF) 2 by diazadiene in tetrahydrofuran (THF), the reaction of Cp 2 YbCl with DAD 2- Na 2 + (2:1), and the reaction of Cp 2 YbCl(THF) with DAD - K + in the 1:1 ratio. Complex 1 was characterized by microanalysis, IR spectroscopy, magnetochemistry, and X-ray structural analysis [ru

  3. Growth, crystal structure, spectral properties and laser performance of Yb3+:NaLu(MoO4)2 crystal

    International Nuclear Information System (INIS)

    Yu, Yi; Zhang, Lizhen; Huang, Yisheng; Lin, Zhoubin; Wang, Guofu

    2013-01-01

    A double molybdate Yb 3+ :NaLu(MoO 4 ) 2 crystal was successfully grown from a flux of Na 2 Mo 2 O 7 by the top-seeded solution growth method, for the first time to our knowledge. The crystal belongs to the tetragonal system with space group I4 1 /a, and the unit-cell parameters are a = b = 5.159 Å, c = 11.246 Å. Na and Lu atoms co-occupy the same lattice site, which leads to the disordered structure of NaLu(MoO 4 ) 2 crystal. The thermal expansion coefficients of the crystal are 1.35 × 10 −5 K −1 along the c-axis, and 1.01 × 10 −5 K −1 along the a-axis. The full-width at half-maximum of the emission bands are 67 nm for the σ-polarization and 50 nm for the π-polarization at about 1020 nm. The maximum emission cross-sections for the σ- and π-polarizations are 2.79 × 10 −20 cm 2 and 2.94 × 10 −20 cm 2 , respectively. 0.3 W output power at 1025 nm was obtained at an absorbed pump power of 1.7 W, with a slope efficiency of 24%. (paper)

  4. Growth, crystal structure, spectral properties and laser performance of Yb3+:NaLu(MoO4)2 crystal

    Science.gov (United States)

    Yu, Yi; Zhang, Lizhen; Huang, Yisheng; Lin, Zhoubin; Wang, Guofu

    2013-10-01

    A double molybdate Yb3+:NaLu(MoO4)2 crystal was successfully grown from a flux of Na2Mo2O7 by the top-seeded solution growth method, for the first time to our knowledge. The crystal belongs to the tetragonal system with space group I41/a, and the unit-cell parameters are a = b = 5.159 Å, c = 11.246 Å. Na and Lu atoms co-occupy the same lattice site, which leads to the disordered structure of NaLu(MoO4)2 crystal. The thermal expansion coefficients of the crystal are 1.35 × 10-5 K-1 along the c-axis, and 1.01 × 10-5 K-1 along the a-axis. The full-width at half-maximum of the emission bands are 67 nm for the σ-polarization and 50 nm for the π-polarization at about 1020 nm. The maximum emission cross-sections for the σ- and π-polarizations are 2.79 × 10-20 cm2 and 2.94 × 10-20 cm2, respectively. 0.3 W output power at 1025 nm was obtained at an absorbed pump power of 1.7 W, with a slope efficiency of 24%.

  5. Absorption Spectra Of Rbcl:Yb Rbbr:Yb And Rbi:Yb Crystals ...

    African Journals Online (AJOL)

    Single crystals of rubidium chloride, bromide and iodide were doped with substitutional divalent ytterbium, Yb ions, by heating them in ytterbium atmosphere. The absorption spectra of the Yb doped crystals were measured at room and liquid nitrogen temperatures. The spectra were found to consist of intense broad ...

  6. Effect of [Li]/[Nb] ratio on composition and defect structure of Zr:Yb:Tm:LiNbO3 crystals

    Science.gov (United States)

    Liu, Chunrui; Dai, Li; Wang, Luping; Shao, Yu; Yan, Zhehua; Xu, Yuheng

    2018-04-01

    Zr:Yb:Tm:LiNbO3 crystals with various [Li]/[Nb] ratios (0.946, 1.05, 1.20 and 1.38) were grown by the Czochralski technique. Distribution coefficients of Zr4+, Yb3+ and Tm3+ ions were analyzed by the inductively coupled plasma-atomic emission spectrometer (ICP-AES). The influence of [Li]/[Nb] ratio on the composition and defect structure of Zr:Yb:Tm:LiNbO3 crystals was investigated by X-ray diffraction and IR transmission spectrum. The results show that as the [Li]/[Nb] ratio increases in the melt, the distribution coefficients of Yb3+ and Tm3+ ions both increase while that of Zr4+ ion deceases. When the [Li]/[Nb] ratio increases to 1.20 in the melt, Zr:Yb:Tm:LiNbO3 crystal is nearly stoichiometric. In addition, when the [Li]/[Nb] ratio reaches up to 1.38, NbLi4+ are completely replaced and Li+ starts to impel the Zr4+, Yb3+ and Tm3+ into the normal Li sites.

  7. Controllable synthesis and crystal structure determined upconversion luminescence properties of Tm{sup 3+} (Er{sup 3+}) ions doped YbF{sub 3} and NaYbF{sub 4} crystals

    Energy Technology Data Exchange (ETDEWEB)

    Jiang, Tao [Institute of Photonics, Faculty of Science, Ningbo University, Ningbo 315211 (China); Qin, Weiping, E-mail: wpqin@jlu.edu.cn [State Key Laboratory on Integrated Optoelectronics, College of Electronic Science and Engineering, Jilin University, Changchun 130012 (China); Zhou, Jun [Institute of Photonics, Faculty of Science, Ningbo University, Ningbo 315211 (China)

    2014-04-01

    Graphical abstract: - Highlights: • The synthesis of YbF{sub 3} and NaYbF{sub 4} crystals was successfully fulfilled by hydrothermal method. • The phase and morphology of products were adjusted by changing the hydrothermal conditions. • Relatively enhanced ultraviolet upconversion emissions were observed in YbF{sub 3} nanocrystals. • The crystalline phase impact on the upconversion luminescence was systematically studied. - Abstract: The synthesis of YbF{sub 3} and NaYbF{sub 4} crystals was successfully fulfilled by a facial hydrothermal method. The phase and morphology of the products were adjusted by changing the surfactant additive and fluorine source and tuning the pH value of the initial solution. The products with various morphologies range from octahedral nanoparticles, corn-like nanobundles, nanospheres, microrods, and hollow microprisms were prepared at different conditions. The growth mechanism of these products has been systematically studied. Impressively, relatively enhanced high order ultraviolet (UV) upconversion (UC) luminescence was observed in Tm{sup 3+} (Er{sup 3+}) ions doped YbF{sub 3} nanocrystals (NCs) compared with NaYbF{sub 4} microcrystals under the excitation of 980 nm infrared laser. The investigation results reveal that the crystal symmetry of matrix has significant effect on the spectra and lifetimes of the doping lanthanide ions. The simply synthesized water soluble YbF{sub 3} NCs with efficient UV UC luminescence may find potential application in biochemistry.

  8. Equiatomic indides REIrIn (RE=La, Pr, Nd, Er-Yb). Crystal and electronic structure

    Energy Technology Data Exchange (ETDEWEB)

    Zaremba, Nazar [Ivan Franko National Univ. of Lviv (Ukraine). Dept. of Inorganic Chemistry; Technische Univ. Muenchen, Garching (Germany). Fakultaet fuer Chemie; Muts, Ihor; Zaremba, Vasyl [Ivan Franko National Univ. of Lviv (Ukraine). Dept. of Inorganic Chemistry; Hlukhyy, Viktor [Technische Univ. Muenchen, Garching (Germany). Fakultaet fuer Chemie; Stein, Sebastian; Rodewald, Ute C.; Poettgen, Rainer [Muenster Univ. (Germany). Inst. fuer Anorganische und Analytische Chemie; Pavlyuk, Volodymyr [Ivan Franko National Univ. of Lviv (Ukraine). Dept. of Inorganic Chemistry; Czestochowa Jan Dlugosz Univ., Czestochowa (Poland). Inst. of Chemistry, Environmental Protection and Biotechnology

    2017-10-01

    The equiatomic rare earth iridium indides REIrIn (RE=La, Pr, Nd, Er-Yb) were synthesized by reaction of the elements in induction or muffle furnaces and were characterized through X-ray powder patterns. The structures of LaIr{sub 0.86}In{sub 1.14}, PrIr{sub 0.89}In{sub 1.11}, NdIr{sub 0.94}In{sub 1.06}, ErIrIn (all ZrNiAl type, P anti 62m), and YbIrIn (TiNiSi type, Pnma) were refined from single crystal X-ray diffractometer data. Refinements of the occupancy parameters revealed small degrees of solid solutions with indium substitution on the iridium sites. Chemical bonding analyses and electronic structure calculations indicate the dominance of metallic bonding in addition to partial ionic interactions between the cations and polyanions, as well as covalent contributions between the indium and iridium atoms.

  9. Crystal structures of orthorhombic, hexagonal, and cubic compounds of the Sm(x)Yb(2−x)TiO5 series

    International Nuclear Information System (INIS)

    Aughterson, Robert D.; Lumpkin, Gregory R.; Reyes, Massey de los; Sharma, Neeraj; Ling, Christopher D.; Gault, Baptiste; Smith, Katherine L.; Avdeev, Maxim; Cairney, Julie M.

    2014-01-01

    A series of single phase compounds with nominal stoichiometry Sm (x) Yb (2−x) TiO 5 (x=2, 1.4, 1, 0.6, and 0) have been successfully fabricated to generate a range of crystal structures covering the most common polymorphs previously discovered in the Ln 2 TiO 5 series (Ln=lanthanides and yttrium). Four of the five samples have not been previously fabricated in bulk, single phase form so their crystal structures are refined and detailed using powder synchrotron and single crystal x-ray diffraction, neutron diffraction and transmission electron microscopy. Based on the phase information from diffraction data, there are four crystal structure types in this series; orthorhombic Pnma, hexagonal P6 3 /mmc, cubic (pyrochlore-like) Fd-3m and cubic (fluorite-like) Fm-3m. The cubic materials show modulated structures with variation between long and short range ordering and the variety of diffraction techniques were used to describe these complex crystal structure types. - Graphical abstract: A high resolution image of the compound Sm 0.6 Yb 1.4 TiO 5 showing contrast from lattice fringes and the corresponding fast Fourier transform (FFT) of the HREM image with pyrochlore related diffraction spots marked “P” and fluorite marked “F”. The crystal is oriented down the [1 1 0] zone axis based on the Fd-3m structure. The ideal crystal structure (no vacancies) of the cubic, pyrochlore-like (Sm 0.6 Yb 1.4 TiO 5 ). - Highlights: • First fabrication of bulk single-phase material with stoichiometry Sm 2 TiO 5 . • Systematic study of crystal structure types within Ln 2 TiO 5 series (Ln=lanthanides). • A novel technique using IFFT of HREM images to study cubic structures

  10. Synthesis, crystal structure, and magnetism of A{sub 2}Co{sub 12}As{sub 7} (A=Ca, Y, Ce–Yb)

    Energy Technology Data Exchange (ETDEWEB)

    Tan, Xiaoyan [Department of Chemistry and Biochemistry, Florida State University, Tallahassee, FL 32306 (United States); Ovidiu Garlea, V. [Quantum Condensed Matter Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 (United States); Chai, Ping [Department of Chemistry and Biochemistry, Florida State University, Tallahassee, FL 32306 (United States); Geondzhian, Andrey Y. [National Research Nuclear University “Moscow Engineering Physics Institute”, 115409 Moscow (Russian Federation); Yaroslavtsev, Alexander A. [National Research Nuclear University “Moscow Engineering Physics Institute”, 115409 Moscow (Russian Federation); European XFEL GmbH, 22761 Hamburg (Germany); Xin, Yan [National High Magnetic Field Laboratory, Tallahassee, FL 32310 (United States); Menushenkov, Alexey P. [National Research Nuclear University “Moscow Engineering Physics Institute”, 115409 Moscow (Russian Federation); Chernikov, Roman V. [DESY Photon Science, 22603 Hamburg (Germany); Shatruk, Michael, E-mail: shatruk@chem.fsu.edu [Department of Chemistry and Biochemistry, Florida State University, Tallahassee, FL 32306 (United States)

    2016-04-15

    Ternary intermetallics, A{sub 2}Co{sub 12}As{sub 7} (A=Ca, Y, Ce–Yb), have been synthesized by annealing mixtures of elements in molten Bi at 1223 K. The materials obtained crystallize in the P6{sub 3}/m variant of the Zr{sub 2}Fe{sub 12}P{sub 7} structure type. The unit cell volume shows a monotonic decrease with the increasing atomic number of the rare-earth metal, with the exception of Ce-, Eu-, and Yb-containing compounds. An examination of these outliers with X-ray absorption near edge structures (XANES) spectroscopy revealed mixed valence of Ce, Eu, and Yb, with the average oxidation states of +3.20(1), +2.47(5), and +2.91(1), respectively, at room temperature. Magnetic behavior of A{sub 2}Co{sub 12}As{sub 7} is generally characterized by ferromagnetic ordering of Co 3d moments at 100–140 K, followed by low-temperature ordering of rare-earth 4f moments. The 3d-4f magnetic coupling changes from antiferromagnetic for A=Pr–Sm to ferromagnetic for A=Ce and Eu–Yb. Polarized neutron scattering experiments were performed to support the postulated ferro- and ferrimagnetic ground states for Ce{sub 2}Co{sub 12}As{sub 7} and Nd{sub 2}Co{sub 12}As{sub 7}, respectively. - Graphical abstract: Title arsenides were synthesized by Bi‐flux method. They exhibit mixed valence for A = Ce, Eu, Yb, ferrimagnetism for A = Ca, Y, Pr–Sm, and ferromagnetism for A = Eu–Tm. - Highlights: • A2Co12As7 (A=Ca, Y, Ce–Yb) were synthesized in Bi flux. • Ce, Eu, Yb exhibit mixed valence in the corresponding structures. • The character of 3d‐4f magnetic coupling changes at the half‐filled f shell. • Materials behave as ferrimagnets for A=Ca, Y, Pr–Sm and as ferromagnets for A=Eu–Yb.

  11. The influence of crystal structure on ion-irradiation tolerance in the Sm{sub (x)}Yb{sub (2-x)}TiO{sub 5} series

    Energy Technology Data Exchange (ETDEWEB)

    Aughterson, R.D., E-mail: roa@ansto.gov.au [Institute of Materials Engineering, Australian Nuclear Science and Technology Organisation, PMB 1, Menai, NSW 2234 (Australia); Australian Centre for Microscopy and Microanalysis, The University of Sydney, NSW 2006 (Australia); Lumpkin, G.R.; Reyes, M. de los [Institute of Materials Engineering, Australian Nuclear Science and Technology Organisation, PMB 1, Menai, NSW 2234 (Australia); Gault, B. [Department of Materials, University of Oxford, Parks Road, Oxford OX1 3PH (United Kingdom); Baldo, P.; Ryan, E. [Materials Science Division, Argonne National Laboratory, Argonne, IL 60439 (United States); Whittle, K.R. [Centre for Materials and Structures, School of Engineering, The University of Liverpool, Liverpool L69 3GH UK (United Kingdom); Smith, K.L. [Government International and External Relations, Australian Nuclear Science and Technology Organisation, PMB 1, Menai, NSW 2234 (Australia); Cairney, J.M. [Australian Centre for Microscopy and Microanalysis, The University of Sydney, NSW 2006 (Australia)

    2016-04-01

    This ion-irradiation study covers the four major crystal structure types in the Ln{sub 2}TiO{sub 5} series (Ln = lanthanide), namely orthorhombic Pnma, hexagonal P6{sub 3}/mmc, cubic (pyrochlore-like) Fd-3m and cubic (fluorite-like) Fm-3m. This is the first systematic examination of the complete Ln{sub 2}TiO{sub 5} crystal system and the first reported examination of the hexagonal structure. A series of samples, based on the stoichiometry Sm{sub (x)}Yb{sub (2-x)}TiO{sub 5} (where x = 2, 1.4, 1, 0.6, and 0) have been irradiated using 1 MeV Kr{sup 2+} ions and characterised in-situ using a transmission electron microscope. Two quantities are used to define ion-irradiation tolerance: critical dose of amorphisation (D{sub c}), which is the irradiating ion dose required for a crystalline to amorphous transition, and the critical temperature (T{sub c}), above which the sample cannot be rendered amorphous by ion irradiation. The structure type plus elements of bonding are correlated to ion-irradiation tolerance. The cubic phases, Yb{sub 2}TiO{sub 5} and Sm{sub 0.6}Yb{sub 1.4}TiO{sub 5}, were found to be the most radiation tolerant, with T{sub c} values of 479 and 697 K respectively. The improved radiation tolerance with a change in symmetry to cubic is consistent with previous studies of similar compounds.

  12. Transparent glass–ceramics with (Eu{sup 3+},Yb{sup 3+}):YNbO{sub 4} nanocrystals: Crystallization, structure, optical spectroscopy and cooperative upconversion

    Energy Technology Data Exchange (ETDEWEB)

    Loiko, P.A. [Center for Optical Materials and Technologies (COMT), Belarusian National Technical University, 65/17 Nezavisimosti Ave., Minsk 220013 (Belarus); Dymshits, O.S., E-mail: vodym@goi.ru [NITIOM Vavilov State Optical Institute, 36/1 Babushkin St, Saint-Petersburg 192171 (Russian Federation); Alekseeva, I.P.; Zhilin, A.A.; Tsenter, M.Ya. [NITIOM Vavilov State Optical Institute, 36/1 Babushkin St, Saint-Petersburg 192171 (Russian Federation); Vilejshikova, E.V. [Center for Optical Materials and Technologies (COMT), Belarusian National Technical University, 65/17 Nezavisimosti Ave., Minsk 220013 (Belarus); Bogdanov, K.V. [National Research University of Information Technologies, Mechanics and Optics, Kronverkskiy pr., 49, 197101 Saint-Petersburg (Russian Federation); Mateos, X. [Física i Cristallografia de Materials i Nanomaterials (FiCMA-FiCNA), Universitat Rovira i Virgili (URV), Campus Sescelades, C/Marcellí Domingo, s/n, Tarragona E-43007 (Spain); Yumashev, K.V. [Center for Optical Materials and Technologies (COMT), Belarusian National Technical University, 65/17 Nezavisimosti Ave., Minsk 220013 (Belarus)

    2016-11-15

    In the present work, we report on a comprehensive study of crystallization, structure and optical spectroscopy of transparent glass–ceramics with (Eu{sup 3+},Yb{sup 3+}):YNbO{sub 4} nanocrystals synthesized by secondary heat-treatments of glass of the Li{sub 2}O–Al{sub 2}O{sub 3}–SiO{sub 2} system, for the first time, to the best of our knowledge. Heat treatments result in volume crystallization of RENbO{sub 4} with the sizes of 4–15 nm. Crystals of rare-earth niobates with disordered fluorite structure (T′) appear during heat-treatment at 720–740 °C for 6 h, crystals with tetragonal structure (T) appear at higher temperatures or longer durations of heat-treatment, and in samples heat-treated at 1000 °C, the monoclinic form (M) is detected additionally. Rare-earth niobates act as nucleating agents for bulk crystallization of β-quartz solid solutions, the main crystalline phase of the glass–ceramics, which ensures their good thermo-mechanical properties. Optical spectroscopy confirms entering of both Eu{sup 3+} and Yb{sup 3+} ions into the RENbO{sub 4} nanophase and their specroscopic properties variation according to the T′→T→M phase transformations. Under UV excitation, glass–ceramics heat-treated at 900 °C provide intense red emission with the color coordinates x=0.665, y=0.335 (CIE 1931). In the sample, heat-treated at 1000 °C, a partial reduction of Eu{sup 3+} to Eu{sup 2+} is observed which allows for tuning the color properties of emission. When excited in the near-IR by an InGaAs diode, the initial glass and glass–ceramics show red cooperative upconversion due to the 2Yb{sup 3+}→Eu{sup 3+} energy transfer. The efficiency of the latter is ~10%. The developed materials due to the good emission and thermo-mechanical properties are promising for the development of color-tunable red phosphors.

  13. Growth and laser action of Yb: YVO4 crystals with low Yb doping concentration

    Science.gov (United States)

    Zhong, Degao; Teng, Bing; Li, Jianhong; Zhang, Shiming; Zhang, Bingtao; Wang, Chao; Tian, Xueping; Liu, Junhai

    2012-11-01

    Yb: YVO4 single crystals with low doping concentrations of Yb3+ less than 0.3 at% were grown using the Czochralski method. The polarized absorption spectra were measured at room temperature. Strong anisotropy exists in the absorption spectra, resulting in almost entirely different features for π-polarization and σ-polarization. The laser emission spectrum and relationship curve between the output power and absorbed pump power (Pabs) were measured. The continuous-wave laser action of Yb: YVO4 single crystal in a range of 1020.4-1026.3 nm was realized by using a high-power diode laser as the pump source.

  14. Crystal growth, optical properties, and laser operation of Yb3+-doped NYW single crystal

    Science.gov (United States)

    Cheng, Y.; Xu, X. D.; Yang, X. B.; Xin, Z.; Cao, D. H.; Xu, J.

    2009-11-01

    Laser crystal Yb3+-doped NaY(WO4)2 (Yb:NYW) with excellent quality has been grown by Czochralski technique. The rocking curves from (400) plane of as-grown Yb:NYW crystal was measured and the full-width value at half-maximum was 19.92″. The effective segregation coefficients were measured by the X-ray fluorescence method. The polarized absorption spectra and the fluorescence spectra of Yb:NYW crystal were measured at room temperature. The fluorescence decay lifetime of Yb3+ ion in NYW crystal has been investigated. The spectroscopic parameters of Yb:NYW crystal are calculated and compared with those of Yb:YAG crystal. A continuous wave output power of 3.06 W at 1031 nm was obtained with a slope efficiency of 42% by use of diode pumping.

  15. Spectroscopic properties and energy levels of Yb{sup 3+} ion in huntite structure

    Energy Technology Data Exchange (ETDEWEB)

    Malakhovskii, A.V. [L.V. Kirensky Institute of Physics, Siberian Branch Russian Academy of Sciences, 660036 Krasnoyarsk (Russian Federation)], E-mail: malakha@iph.krasn.ru; Sukhachev, A.L. [L.V. Kirensky Institute of Physics, Siberian Branch Russian Academy of Sciences, 660036 Krasnoyarsk (Russian Federation); Gnatchenko, S.L.; Kachur, I.S.; Piryatinskaya, V.G. [B. Verkin Institute for Low Temperature Physics and Engineering, National Academy of Sciences of Ukraine, 61103 Kharkov (Ukraine); Temerov, V.L.; Krylov, A.S.; Edelman, I.S. [L.V. Kirensky Institute of Physics, Siberian Branch Russian Academy of Sciences, 660036 Krasnoyarsk (Russian Federation)

    2009-05-12

    Temperature dependence of Yb{sup 3+} optical absorption spectrum has been studied in crystals Yb{sub x}Tm{sub 1-x}Al{sub 3}(BO{sub 3}){sub 4} (x = 0.1, 0.2 and 1) in the temperature range 1.7-293 K. The spectra of the crystals appeared to be practically identical for the studied ytterbium concentrations. Raman scattering spectrum of YbAl{sub 3}(BO{sub 3}){sub 4} crystal has been measured. Group theory analysis of the optical absorption spectra is made, and new energy structure of the ground and excited states of Yb{sup 3+} ion, based on the experimental data obtained, is presented. Transformation of the local environment of Yb{sup 3+} ion depending on temperature has been found out. Spectrum of luminescence has been calculated from the absorption spectrum by reciprocity method with the use of the proposed energy structure.

  16. Properties of melt-grown single crystals of 'YB/sub 68/'

    Energy Technology Data Exchange (ETDEWEB)

    Slack, G A; Oliver, D W; Brower, G D; Young, J D [General Electric Co., Schenectady, N.Y. (USA). Research and Development Center

    1977-01-01

    Single crystals of yttrium boride YB/sub n/ with n = 61 +- 3 were grown from the melt. Precision density and lattice parameter measurements indicate a congruent melting point at n = 61.7 and a stoichiometric composition at n = 68. Measurements of elastic constants, acoustic attenuation, electrical resistivity and optical absorption are presented. High resolution transmission electron microscopy reveals a complex crystal structure similar to that found by using X-rays. A comparison of the properties of YB/sub n/ with those of ..beta..-boron show that there are many similarities.

  17. Monolithic Yb-fiber femtosecond laser using photonic crystal fiber

    DEFF Research Database (Denmark)

    Liu, Xiaomin; Lægsgaard, Jesper; Turchinovich, Dmitry

    2008-01-01

    We demonstrate, both experimentally and theoretically, an environmentally stable monolithic all-PM modelocked femtosecond Yb-fiber laser, with laser output pulse compressed in a spliced-on low-loss hollow-core photonic crystal fiber. Our laser provides direct fiber-end delivery of 4 nJ pulses...

  18. Optical waveguide formed in Yb:GdCOB and Yb:YCOB crystals by 3.0MeV O{sup +} implantation

    Energy Technology Data Exchange (ETDEWEB)

    Jiao, Yang, E-mail: sdujy@163.com [College of Physics and Electronics, Shandong Normal University, Jinan 250014 (China)

    2013-07-15

    Planar optical waveguides were formed in Yb:GdCOB and Yb:YCOB crystals by 3.0 MeV O{sup +} ion implantation at fluence of 2 × 10{sup 15} ions/cm{sup 2} at room temperature, respectively. The prism coupling method was performed to characterize the dark-mode property of the waveguides. The refractive index profiles in the waveguides were reconstructed by reflectivity calculation method (RCM). The results show that after the implantation, a 1.5 μm-wide region with enhanced refractive-index was formed beneath the sample surfaces to act as waveguide structures for both Yb:GdCOB and Yb:YCOB.

  19. Optical properties of Mg2+, Yb3+, and Ho3+ tri-doped LiNbO3 crystals

    Science.gov (United States)

    Dai, Li; Liu, Chun-Rui; Tan, Chao; Yan, Zhe-Hua; Xu, Yu-Heng

    2017-04-01

    A series of LiNbO3 crystals tri-doped with Mg{}2+, Yb{}3+, and Ho{}3+ are grown by the conventional Czochraski technique. The concentrations of Mg{}2+, Yb{}3+, and Ho{}3+ ions in Mg:Yb:Ho:LiNbO3 crystals are measured by using an inductively coupled plasma atomic emission spectrometry. The x-ray diffraction is proposed to determine the lattice constant and analyze the internal structure of the crystal. The light-induced scattering of Mg:Yb:Ho:LiNbO3 crystal is quantitatively described via the threshold effect of incident exposure energy flux. The exposure energy ({E}{{r}}) is calculated to discuss the optical damage resistance ability. The exposure energy of Mg(7 mol):Yb:Ho:LiNbO3 crystal is 709.17 J/cm2, approximately 425 times higher than that of the Mg(1 mol):Yb:Ho:LiNbO3 crystal in magnitude. The blue, red, and very intense green bands of Mg:Yb:Ho:LiNbO3 crystal are observed under the 980-nm laser excitation to evaluate the up-conversion emission properties. The dependence of the emission intensity on pumping power indicates that the up-conversion emission is a two-photon process. The up-conversion emission mechanism is discussed in detail. This study indicates that Mg:Yb:Ho:LiNbO3 crystal can be applied to the fabrication of new multifunctional photoluminescence devices. Project supported by the National Natural Science Foundation of China (Grant No. 51301055), the Youth Science Fund of Heilongjiang Province, China (Grant No. QC2015061), the Special Funds of Harbin Innovation Talents in Science and Technology Research, China (Grant No. 2015RQQXJ045 ), and the Science Funds for the Young Innovative Talents of Harbin University of Science and Technology, China (Grant No. 201501).

  20. The phase transition of the incommensurate phases β-Ln(PO3)3(Ln=Y,Tb...Yb), crystal structures of α-Ln(PO3)3(Ln=Y,Tb...Yb) and Sc(PO3)3

    International Nuclear Information System (INIS)

    Hoeppe, Hennig A.

    2009-01-01

    The incommensurately modulated room-temperature phases β-Ln(PO 3 ) 3 (Ln=Y,Tb...Yb) undergo a topotactic phase transition monitored by vibrational spectroscopy below 180 K leading to α-Ln(PO 3 ) 3 (Ln=Y,Dy...Yb), above 200 K the incommensurate phases are reobtained. The low-temperature phases exhibit a new structure type (α-Dy(PO 3 ) 3 ,P2 1 /c,Z=12,a=14.1422(6),b=20.0793(9),c=10.1018(4)A, β=127.532(3) 0 ). α-Tb(PO 3 ) 3 is isotypic with Gd(PO 3 ) 3 (α-Tb(PO 3 ) 3 ,I2/a,Z=16,a=25.875(6),b=13.460(3),c=10.044(2)A, β=119.13(3) 0 ). The symmetry relations between the involved phases of the phase transition are discussed. The crystal structure of Sc(PO 3 ) 3 is isotypic with that of Lu(PO 3 ) 3 and C-type phosphates. The polyphosphates consist of infinite zig-zag chains of corner-sharing PO 4 tetrahedra, the cations are coordinated sixfold in an almost octahedral arrangement. To confirm the quality of the determined crystal structures the deviation of the phosphate tetrahedra from ideal symmetry was determined and discussed. - Abstract: Basic structure from which all crystal structures of the late lanthanoids' polyphosphates at room temperature and below can be derived.

  1. Electronic structure and X-ray spectroscopic properties of YbNi_2P_2

    International Nuclear Information System (INIS)

    Shcherba, I.D.; Bekenov, L.V.; Antonov, V.N.; Noga, H.; Uskokovic, D.; Zhak, O.; Kovalska, M.V.

    2016-01-01

    Highlights: • We present new experimental and theoretical data for YbNi_2P_2. • The presence of divalent and trivalent Yb ion found in YbNi_2P_2. • The calculation show good agreement with the experimental measurements. - Abstract: X-ray absorption spectrum at the Yb L_3 edge and X-ray emission spectra of Ni and P at the K and L_2_,_3 edges have been studied experimentally and theoretically in the mixed valent compound YbNi_2P_2 with ThCr_2Si_2 type crystal structure. The electronic structure of YbNi_2P_2 is investigated using the fully relativistic Dirac linear muffin-tin orbital (LMTO) band-structure method. The effect of the spin–orbit (SO) interaction and Coulomb repulsion U on the electronic structure of YbNi_2P_2 is examined in the frame of the LSDA + SO + U method. The core-hole effect in the final states as well as the effect of the electric quadrupole E_2 transitions have been investigated. A good agreement between the theory and the experiment was found. Both the trivalent and the divalent Yb ions in YbNi_2P_2 are reflected in the experimentally measured Yb L_3 X-ray absorption spectrum simultaneously. We found that the best agreement between the experimental spectrum and sum of the theoretically calculated Yb"2"+ and Yb"3"+ spectra is achieved with 73% ytterbium ions in 2+ state and 27% ions in 3+ state.

  2. Monolithic femtosecond Yb-fiber laser with photonic crystal fibers

    DEFF Research Database (Denmark)

    Liu, Xiaomin; Lægsgaard, Jesper; Turchinovich, Dmitry

    We demonstrate a monolithic stable SESAM-modelocked self-starting Yb-fiber laser. A novel PM all-solid photonic bandgap fiber is used for intra-cavity of dispersion management. The ex-cavity final pulse compression is performed in a spliced-on PM hollow-core photonic crystal fiber. The laser...... directly delivers 9 nJ pulses of 275 fs duration with pulse repetition of 26.7MHz....

  3. Crystal field excitations of YbMn{sub 2}Si{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Mole, R.A. [Australian Nuclear Science and Technology Organisation, Lucas Heights, NSW 2234 (Australia); School of Physical, Environmental and Mathematical Sciences, The University of New South Wales at the Australian Defence Force Academy, Canberra, ACT 2600 (Australia); Hofmann, M. [School of Physical, Environmental and Mathematical Sciences, The University of New South Wales at the Australian Defence Force Academy, Canberra, ACT 2600 (Australia); Forschungsneutronenquelle Heinz Maier-Leibnitz (FRM II), Technische Universität München, 85747 Garching (Germany); Adroja, D.T. [ISIS Facility, Science and Technology Facilities Council, Rutherford Appleton Laboratory, Didcot, OX11 OQX (United Kingdom); Moze, O. [Dipartimento di Fisica, Università degli Studi di Modena e Reggio Emilia, Modena (Italy); Campbell, S.J., E-mail: stewart.campbell@adfa.edu.au [School of Physical, Environmental and Mathematical Sciences, The University of New South Wales at the Australian Defence Force Academy, Canberra, ACT 2600 (Australia)

    2013-12-15

    The crystal field excitations of the rare earth intermetallic compound YbMn{sub 2}Si{sub 2} have been measured by inelastic neutron scattering over the temperature range 2.5–50 K. The YbMn{sub 2}Si{sub 2} spectra exhibit three low energy excitations (∼3–7 meV) in the antiferromagnetic AFil region above the magnetic phase transition at T{sub N2} = 30(5) K. The crystal field parameters have been determined for YbMn{sub 2}Si{sub 2} in the antiferromagnetic AFil region. A further two inelastic excitations (∼9 meV, 17 meV) are observed below T{sub N2}=30(5) K, the temperature at which the high temperature antiferromagnetic structure is reported to exhibit doubling of the magnetic cell. Energy level diagrams have been determined for Yb{sup 3+} ions in the different sites above (single site) and below the magnetic transition temperature (two sites). The excitation energies for both sites are shown to be temperature independent with the temperature dependences of the transition intensities for the two sites described well by a simple Boltzmann model. The spectra below T{sub N2} cannot be described fully in terms of molecular field models based on either a single Yb{sup 3+} site or two Yb{sup 3+} sites. This indicates that the magnetic behaviour of YbMn{sub 2}Si{sub 2} is more complicated than previously considered. The inability to account fully for excitations below the magnetic phase transition may be due to an, as yet, unresolved structural transition associated with the magnetic transition. - Highlights: • The inelastic neutron scattering from YbMn{sub 2}Si{sub 2} has been investigated over the temperature range 2.5–50 K. • The crystal field splitting has been monitored through the magnetic transition at 30(5) K. • We have determined the crystal field parameters for the antiferromagnetic AFil region. • The transition intensities are described well by Boltzmann occupancy models. • The spectra below the magnetic transition have been analysed by

  4. Structural specifics of the condensate prepared by thermal evaporation of alloys of As2S3-Yb systems

    International Nuclear Information System (INIS)

    Ehfendiev, Eh.G.; Mamedov, A.I.; Il'yasov, T.M.; Rustamov, P.G.

    1987-01-01

    The problem aimed at preparation of the films of As 2 S 3 -Yb system, at studying their substructure depending on condensation conditions and defining noncrystallinity region of this system in the film state, is formulated. It is shown that in representative samples of As 2 S 3 -Yb system the vitrification region is extended up to 7 at.% Yb, in the films noncrystallinity region is extended up to 30 at.% Yb. With up to 30 at.% increase of ytterbium amount in initial alloys a tendency to crystallization in amorphous condensate structure is noticed. In evaporation of As 2 S 3 + 40 at.% Yb and As 2 S 3 + 50 at.% Yb, unknown in the film state YbAs 2 S 4 , Yb 3 As 4 S 9 and YbAs 4 S 7 phases are prepared, and the latter is formed in case of As 2 S 3 + 50 at.% Yb alloy at small evaporation rates (∼10 A/s). Substructure of As 2 S 3 + 50 at.% Yb alloy prepared condensate is more dependent on evaporation rate than in evaporation of As 2 S 3 + 40 at.% Yb alloy. In this case, evaporation rates being ∼ 100 A/s, the condensate has a polycrystal structure, and at small rates of ∼ 10 A/c, condensate structure is primarily blocked

  5. Characterizations of Pr-doped Yb3Al5O12 single crystals for scintillator applications

    Science.gov (United States)

    Yoshida, Yasuki; Shinozaki, Kenji; Igashira, Takuya; Kawano, Naoki; Okada, Go; Kawaguchi, Noriaki; Yanagida, Takayuki

    2018-04-01

    Yb3Al5O12 (YbAG) single crystals doped with different concentrations of Pr were synthesized by the Floating Zone (FZ) method. Then, we evaluated their basic optical and scintillation properties. All the samples showed photoluminescence (PL) with two emission bands appeared approximately 300-500 nm and 550-600 nm due to the charge transfer luminescence of Yb3+ and intrinsic luminescence of the garnet structure, respectively. A PL decay profile of each sample was approximated by a sum of two exponential decay functions, and the obtained decay times were 1 ns and 3-4 ns. In the scintillation spectra, we observed emission peaks in the ranges from 300 to 400 nm and from 450 to 550 nm for all the samples. The origins of these emissions were attributed to charge transfer luminescence of Yb3+ and intrinsic luminescence of the garnet structure, respectively. The scintillation decay times became longer with increasing the Pr concentrations. Among the present samples, the 0.1% Pr-doped sample showed the lowest scintillation afterglow level. In addition, pulse height spectrum of 5.5 MeV α-rays was demonstrated using the Pr-doped YbAG, and we confirmed that all the samples showed a full energy deposited peak. Above all, the 0.1% Pr-doped sample showed the highest light yield with a value of 14 ph/MeV under α-rays excitation.

  6. Method for fitting crystal field parameters and the energy level fitting for Yb3+ in crystal SC2O3

    International Nuclear Information System (INIS)

    Qing-Li, Zhang; Kai-Jie, Ning; Jin, Xiao; Li-Hua, Ding; Wen-Long, Zhou; Wen-Peng, Liu; Shao-Tang, Yin; Hai-He, Jiang

    2010-01-01

    A method to compute the numerical derivative of eigenvalues of parameterized crystal field Hamiltonian matrix is given, based on the numerical derivatives the general iteration methods such as Levenberg–Marquardt, Newton method, and so on, can be used to solve crystal field parameters by fitting to experimental energy levels. With the numerical eigenvalue derivative, a detailed iteration algorithm to compute crystal field parameters by fitting experimental energy levels has also been described. This method is used to compute the crystal parameters of Yb 3+ in Sc 2 O 3 crystal, which is prepared by a co-precipitation method and whose structure was refined by Rietveld method. By fitting on the parameters of a simple overlap model of crystal field, the results show that the new method can fit the crystal field energy splitting with fast convergence and good stability. (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  7. Syntheses, and crystal and electronic structures of the new Zintl phases Na2ACdSb2 and K2ACdSb2 (A=Ca, Sr, Ba, Eu, Yb): Structural relationship with Yb2CdSb2 and the solid solutions Sr2-xAxCdSb2, Ba2-xAxCdSb2 and Eu2-xYbxCdSb2

    International Nuclear Information System (INIS)

    Saparov, Bayrammurad; Saito, Maia; Bobev, Svilen

    2011-01-01

    Presented are the details of the syntheses, crystal and electronic structures of a new family of Zintl phases Na 2 ACdSb 2 and K 2 ACdSb 2 (A=Ca, Sr, Ba, Eu, Yb), as well as the solid solutions Sr 2-x A x CdSb 2 , Ba 2-x A x CdSb 2 and Eu 2-x Yb x CdSb 2 . The structures of Na 2 ACdSb 2 and K 2 ACdSb 2 (A=Ca, Sr, Ba, Eu, Yb) were determined to be of a new type with the non-centrosymmetric space group Pmc2 1 (no. 26), Pearson symbol oP12, with lattice parameters a=4.684(1)-4.788(1) A; b=9.099(3)-9.117(2) A; c=7.837(1)-8.057(2) A for the Na 2 ACdSb 2 series, and a=4.6637(9)-5.0368(8) A; b=9.100(2)-9.8183(15) A; and c=7.7954(15)-8.4924(13) A for K 2 ACdSb 2 , respectively. The solid solutions Sr 2-x A x CdSb 2 , Ba 2-x A x CdSb 2 and Eu 2-x Yb x CdSb 2 (x∼1) are isostructural and isoelectronic to the recently reported Yb 2 CdSb 2 (space group Cmc2 1 (no. 36), Pearson symbol cP20). All discussed structures are based upon CdSb 2 4- polyanionic layers, similar to the ones observed in Yb 2 CdSb 2 , with various alkali- and/or alkaline-earth cations coordinated to them. Magnetic susceptibility and Seebeck coefficient measurements on selected Eu 2-x Yb x CdSb 2 samples, taken at low temperatures up to 300 K, are also reported. -- Graphical abstract: The quaternary Zintl phases Na 2 ACdSb 2 and K 2 ACdSb 2 (A=Ca, Sr, Ba, Eu, Yb) with novel layered structures have been synthesized for the first time and structurally characterized by single-crystal X-ray diffraction. Reported as well are the results from crystallographic and property studies of the closely related solid solutions Sr 2-x A x CdSb 2 , Ba 2-x A x CdSb 2 (x∼1), and Eu 2-x Yb x CdSb 2 (1 2 ACdSb 2 and K 2 ACdSb 2 (A=Ca, Sr, Ba, Eu, Yb) are new quaternary Zintl phases. → Sr 2-x A x CdSb 2 , Ba 2-x A x CdSb 2 (x∼1), and Eu 2-x Yb x CdSb 2 (1 4 tetrahedra. → Eu 2-x Yb x CdSb 2 (1< x<2) exhibit high Seebeck coefficient (217 μV/K at RT).

  8. The phase transition of the incommensurate phases β-Ln(PO3)3(Ln=Y,Tb…Yb), crystal structures of α-Ln(PO3)3(Ln=Y,Tb…Yb) and Sc(PO3)3

    Science.gov (United States)

    Höppe, Hennig A.

    2009-07-01

    The incommensurately modulated room-temperature phases β-Ln(PO3)3(Ln=Y,Tb…Yb) undergo a topotactic phase transition monitored by vibrational spectroscopy below 180 K leading to α-Ln(PO3)3(Ln=Y,Dy…Yb), above 200 K the incommensurate phases are reobtained. The low-temperature phases exhibit a new structure type (α-Dy(PO3)3, P21/c, Z=12,a=14.1422(6), b=20.0793(9),c=10.1018(4) A˚, β=127.532(3)∘). α-Tb(PO3)3 is isotypic with Gd(PO3)3(α-Tb(PO3)3, I2/a,Z=16,a=25.875(6), b=13.460(3), c=10.044(2) A˚, β=119.13(3)∘). The symmetry relations between the involved phases of the phase transition are discussed. The crystal structure of Sc(PO3)3 is isotypic with that of Lu(PO3)3 and C-type phosphates. The polyphosphates consist of infinite zig-zag chains of corner-sharing PO4 tetrahedra, the cations are coordinated sixfold in an almost octahedral arrangement. To confirm the quality of the determined crystal structures the deviation of the phosphate tetrahedra from ideal symmetry was determined and discussed.

  9. Yb5Ni4Sn10 and Yb7Ni4Sn13: New polar intermetallics with 3D framework structures

    International Nuclear Information System (INIS)

    Lei Xiaowu; Sun Zhongming; Li Longhua; Zhong Guohua; Hu Chunli; Mao Jianggao

    2010-01-01

    The title compounds have been obtained by solid state reactions of the corresponding pure elements at high temperature, and structurally characterized by single-crystal X-ray diffraction studies. Yb 5 Ni 4 Sn 10 adopts the Sc 5 Co 4 Si 10 structure type and crystallizes in the tetragonal space group P4/mbm (No. 127) with cell parameters of a=13.785(4) A, c=4.492 (2) A, V=853.7(5) A 3 , and Z=2. Yb 7 Ni 4 Sn 13 is isostructural with Yb 7 Co 4 InGe 12 and crystallizes in the tetragonal space group P4/m (No. 83) with cell parameters of a=11.1429(6) A, c=4.5318(4) A, V=562.69(7) A 3 , and Z=1. Both structures feature three-dimensional (3D) frameworks based on three different types of one-dimensional (1D) channels, which are occupied by the Yb atoms. Electronic structure calculations based on density functional theory (DFT) indicate that both compounds are metallic. These results are in agreement with those from temperature-dependent resistivity and magnetic susceptibility measurements. - Graphical abstract: Two new ytterbium nickel stannides, namely, Yb 5 Ni 4 Sn 10 and Yb 7 Ni 4 Sn 13 , have been synthesized and structurally characterized by single-crystal X-ray diffraction studies. Both their structures feature three-dimensional (3D) frameworks based on three different types of one-dimensional (1D) channels, which are situated by all the Yb atoms. Electronic structure calculations based on density functional theory (DFT) indicate that both compounds are metallic, which are in accordance with the results from temperature-dependent resistivity and magnetic susceptibility measurements.

  10. High temperature luminescence of ZnSe:Yb crystals

    Directory of Open Access Journals (Sweden)

    Makhniy V. P.

    2016-05-01

    Full Text Available The problem of obtaining of effective edge luminescence with high temperature stability in the zinc selenide crystals is discussed. This task is solved by using as the dopant rare-earth element yttrium, which is introduced into the undoped ZnSe crystal by diffusion method. Doping was carried out in an evacuated to 10 -4 Torr. and a sealed quartz ampoule, in the opposite ends of which is a sample and a mixture of the crushed Yb and Se. It has been found that the diffusion coefficient of yttrium at a temperature of 1400 K is about 5⋅10 -7 cm 2/sec. It is shown that in the luminescence spectra of ZnSe:Yb samples in the temperature range 295-470 K only blue band is observed. Dependencies of parameters of this band from the excitation level are typical for the annihilation of excitons at their inelastic scattering by free carriers. The efficacy of blue radiation at 300 K is about 30% and does not fall more than twice with increasing temperature up to 470 K, indicating its high thermal stability.

  11. Growth and luminescent properties of Yb3+--doped oxide single crystals for scintillator application

    International Nuclear Information System (INIS)

    Yoshikawa, A.; Ogino, H.; Shim, J.B.; Nikl, M.; Solovieva, N.; Fukuda, T.

    2004-01-01

    Rod-shaped (Lu 1-x Yb x ) 3 Al 5 O 12 with x=0.05, 0.15, 0.30 and (Y 1-x Yb x )AlO 3 with x=0.05, 0.10, 0.30 single crystals were grown by the micro-pulling-down method. Edge-defined film-fed growth method was used to prepare (Y 0.9 Yb 0.1 )VO 4 crystal, while Ca 8 (La 1.98 Yb 0.02 )(PO 4 ) 6 O 2 crystal was grown by the Czochralski method. Luminescence of these crystals was studied with main attention paid to the charge transfer emission of Yb 3+ . Temperature tuned decay times in the time scale of units--tens of nanosecond was measured as a feature possibly interesting for an application in scintillation detectors in positron emission tomography

  12. Spectroscopic properties and quenching processes of Yb3+ in Fluoride single crystals for laser applications

    International Nuclear Information System (INIS)

    Bensalah, A.; Ito, M.; Guyot, Y.; Goutaudier, C.; Jouini, A.; Brenier, A.; Sato, H.; Fukuda, T.; Boulon, G.

    2007-01-01

    Spectroscopic characterization is carried out to identify Stark's levels of Yb 3+ transitions in several fluoride crystals grown either by the Czochralski technique or by the laser-heated pedestal growth method. Yb 3+ concentration dependence of the decay time is analyzed in order to understand involved concentration quenching mechanisms. Laser tests under saphire:Ti pumping are presented for all our materials as well as under diode pumping for Yb:CaF 2

  13. Crystal structure and high temperature transport properties of Yb-filled p-type skutterudites YbxCo2.5Fe1.5Sb12

    KAUST Repository

    Dong, Yongkwan

    2014-01-01

    Partially Yb-filled Fe substituted polycrystalline p-type skutterudites with nominal compositions YbxCo2.5Fe1.5Sb 12, with varying filler concentrations x, were synthesized by reacting the constituent elements and subsequent solid state annealing, followed by densification by hot-pressing. The compositions and filling fractions were confirmed with a combination of Rietveld refinement and elemental analysis. Their thermoelectric properties were evaluated from 300 to 800 K. The Seebeck coefficients for the specimens increase with increasing temperature and plateau at around 750 K. The thermal conductivity decreases with increasing Yb filling fraction, and bipolar conduction becomes evident and increases at elevated temperatures. A maximum ZT value of 0.8 was obtained at 750 K for Yb 0.47Co2.6Fe1.4Sb12. The thermoelectric properties and potential for further optimization are discussed in light of our results. © 2013 Elsevier Inc.

  14. Electronic structure and X-ray spectroscopic properties of YbNi{sub 2}P{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Shcherba, I.D., E-mail: ishcherba@gmail.com [Institute of Technology, University of Pedagogy, Podchorazych 2, 30-084 Krakow (Poland); Lviv National University by Ivan Franko, Lviv (Ukraine); Bekenov, L.V.; Antonov, V.N. [Institute for Metal Physics, 36 Vernadsky Street, 03142 Kiev (Ukraine); Noga, H. [Institute of Technology, University of Pedagogy, Podchorazych 2, 30-084 Krakow (Poland); Uskokovic, D. [Institute of Technical Sciences, SASA, Belgrade (Serbia); Zhak, O.; Kovalska, M.V. [Lviv National University by Ivan Franko, Lviv (Ukraine)

    2016-10-15

    Highlights: • We present new experimental and theoretical data for YbNi{sub 2}P{sub 2}. • The presence of divalent and trivalent Yb ion found in YbNi{sub 2}P{sub 2}. • The calculation show good agreement with the experimental measurements. - Abstract: X-ray absorption spectrum at the Yb L{sub 3} edge and X-ray emission spectra of Ni and P at the K and L{sub 2,3} edges have been studied experimentally and theoretically in the mixed valent compound YbNi{sub 2}P{sub 2} with ThCr{sub 2}Si{sub 2} type crystal structure. The electronic structure of YbNi{sub 2}P{sub 2} is investigated using the fully relativistic Dirac linear muffin-tin orbital (LMTO) band-structure method. The effect of the spin–orbit (SO) interaction and Coulomb repulsion U on the electronic structure of YbNi{sub 2}P{sub 2} is examined in the frame of the LSDA + SO + U method. The core-hole effect in the final states as well as the effect of the electric quadrupole E{sub 2} transitions have been investigated. A good agreement between the theory and the experiment was found. Both the trivalent and the divalent Yb ions in YbNi{sub 2}P{sub 2} are reflected in the experimentally measured Yb L{sub 3} X-ray absorption spectrum simultaneously. We found that the best agreement between the experimental spectrum and sum of the theoretically calculated Yb{sup 2+} and Yb{sup 3+} spectra is achieved with 73% ytterbium ions in 2+ state and 27% ions in 3+ state.

  15. Growth and characterization of Yb:Ho:YAG single crystal fiber

    Science.gov (United States)

    Yang, Yilun; Ye, Linhua; Bao, Renjie; Li, Shanming; Zhang, Peixiong; Xu, Min; Hang, Yin

    2018-06-01

    High quality Yb and Ho co-doped Y3Al5O12 single crystal fibers have been successfully grown by the laser heated pedestal growth method of up to 124 mm in length and 450 μm in diameter for the first time. The results of inductively coupled plasma-atomic emission spectrometry analysis, X-ray diffraction and Raman spectroscopy reveal that the lattice structure and doping concentrations of the SCF are the same as that of the bulk. Scanning electron microscopy microphotographs shows that the fibers only have minor diameter fluctuations within 0.5%.

  16. New homo- and heteroleptic derivatives of trivalent ytterbium containing anion-radical 1,4-diazadiene ligands. Synthesis, properties and crystal structure of (C9H7)2Yb[2-MeC6H4NC(Me)C(Me)NC6H4Me-2] and [PhNC(Ph)C(Ph)NPh]3Yb complexes

    International Nuclear Information System (INIS)

    Gudilenkov, I.D.; Fukin, G.K.; Cherkasov, A.V.; Shavyrin, A.S.; Trifonov, A.A.; Larionova, Yu.E.

    2008-01-01

    Reaction of ytterbium bisindenyl complex (C 9 H 7 ) 2 Yb II (THF) 2 (1) with 1,4-diazabutadiene 2-MeC 6 H 4 N=C(Me)-C(Me)=NC 6 H 4 Me-2 ( Me DAD) is accompanied by the oxidation of metal atom until trivalent state and results in the formation of paramagnetic compound of metallocenes type (C 9 H 7 ) 2 Yb III ( Me DAD -. ) (3) containing 1,4-diazabutadiene anion-radical. Structure of complex 3 is ascertained by the X-ray structure analysis. Reactions of bisindenyl (1) and bisfluorenyl (C 13 H 9 ) 2 Yb II (THF) 2 (2) derivatives of bivalent ytterbium with 1,4-diazabutadiene PhN=C(Ph)-C(Ph)=NPh ( Ph DAD) (at 1:2 molar ratio of reagents) proceed with the complete break of Yb-C bonds, oxidation of ytterbium atom until trivalent state, and result in the formation of homoligand complex ( Ph DAD -. ) 3 Yb (6) containing three anion-radical 1,4-diazadiene ligands. Complex 6 was also prepared by the exchange reaction of YbCl 3 with Ph DAD -. K + (1:3) in THF. Complex 6 is characterized by the X-ray structure analysis [ru

  17. Role of monovalent alkali ions in the Yb{sup 3+} centers of CaF{sub 2} laser crystals

    Energy Technology Data Exchange (ETDEWEB)

    Hraiech, Sana [Physical Chemistry of Luminescent Materials (LPCML), University of Lyon, Claude Bernard/Lyon 1 University, UMR 5620 CNRS, La Doua, 69622 Villeurbanne (France); Jouini, Anis [Physical Chemistry of Luminescent Materials (LPCML), University of Lyon, Claude Bernard/Lyon 1 University, UMR 5620 CNRS, La Doua, 69622 Villeurbanne (France); IMRAM, Tohoku University, 2-1-1, Katahira, Sendai 980-8577 (Japan); Jin Kim, Kyoung [IMRAM, Tohoku University, 2-1-1, Katahira, Sendai 980-8577 (Japan); Guyot, Yannick [Physical Chemistry of Luminescent Materials (LPCML), University of Lyon, Claude Bernard/Lyon 1 University, UMR 5620 CNRS, La Doua, 69622 Villeurbanne (France); Yoshikawa, Akira [IMRAM, Tohoku University, 2-1-1, Katahira, Sendai 980-8577 (Japan); Boulon, Georges, E-mail: georges.boulon@pcml.univ-lyon1.f [Physical Chemistry of Luminescent Materials (LPCML), University of Lyon, Claude Bernard/Lyon 1 University, UMR 5620 CNRS, La Doua, 69622 Villeurbanne (France)

    2010-03-15

    Yb{sup 3+} and M{sup +} monovalent alkali ions (M{sup +} = Li{sup +}, Na{sup +}, K{sup +})-co-doped CaF{sub 2} cubic laser crystals were grown by the micro-pulling-down method ({mu}-PD) under CF{sub 4} atmosphere. Structural and spectroscopic characterizations of Yb{sup 3+} in substitution of Ca{sup 2+} (absorption, emission and decay curves) were carried out to study the effect of M{sup +} ions as charge compensators.

  18. Yb-doped rod-type photonic crystal fibers for single-mode amplification

    DEFF Research Database (Denmark)

    Poli, Frederica; Passaro, Davide; Cucinotta, Annamaria

    2009-01-01

    The competition among the guided modes in rod-type photonic crystal fibers with a low refractive index ring in the Yb-doped core is investigated with an amplifier model to demonstrate the effective higher-order mode suppression.......The competition among the guided modes in rod-type photonic crystal fibers with a low refractive index ring in the Yb-doped core is investigated with an amplifier model to demonstrate the effective higher-order mode suppression....

  19. Guided mode gain competition in Yb-doped rod-type photonic crystal fibers

    DEFF Research Database (Denmark)

    Poli, Federica; Passaro, Davide; Cucinotta, Annamaria

    2009-01-01

    The gain competition among the guided modes in Yb-doped rod-type photonic crystal fibers with a low refractive index core is investigated with a spatial model to demonstrate the fiber effective single-mode behaviour.......The gain competition among the guided modes in Yb-doped rod-type photonic crystal fibers with a low refractive index core is investigated with a spatial model to demonstrate the fiber effective single-mode behaviour....

  20. Growth of Yb3+-doped Y2O3 single crystal rods by the micro-pulling-down method

    International Nuclear Information System (INIS)

    Mun, J.H.; Novoselov, A.; Yoshikawa, A.; Boulon, G.; Fukuda, T.

    2005-01-01

    The rare-earth sesquioxides (RE 2 O 3 , RE = Lu, Y and Sc) are very promising host crystals for advanced laser diode (LD)-pumped Yb 3+ -doped solid-state lasers due to unusual combination, almost unique of favourable structural, thermal and spectroscopic properties which are described. In spite of these favourable properties, the bulk single crystal growth technology for the rare-earth sesquioxides has not been established yet. The extremely high melting temperature at around 2400 deg. C has prevented it. However, we shall show that yttrium oxide crystals (Yb x Y 1-x ) 2 O 3 , x = 0.0, 0.005, 0.05, 0.08 and 0.15 of cylindrical shape as laser rods with 4.2 mm in diameter and 15-20 mm in length have been grown from rhenium crucibles by the micro-pulling-down method. The crystal quality characterisation of undoped Y 2 O 3 crystal was determined using X-ray rocking curve (XRC) analysis. Yb were homogeneously distributed in Y 2 O 3 host crystal

  1. Yb3+:Sr3Y2(BO3)4: A potential ultrashort pulse laser crystal

    International Nuclear Information System (INIS)

    Sun, Shijia; Xu, Jinlong; Wei, Qi; Lou, Fei; Huang, Yisheng; Yuan, Feifei; Zhang, Lizhen; Lin, Zhoubin; He, Jingliang; Wang, Guofu

    2015-01-01

    Highlights: • A Yb 3+ :Sr 3 Y 2 (BO 3 ) 4 crystal was grown successfully by Czochralski method. • The crystal has wide absorption and emission bandwidth. • 3.47 W continuous wave laser output with a slope efficiency of 29% was obtained. • The results show that the crystal is a promising ultrashort pulse laser material. - Abstract: A Yb 3+ :Sr 3 Y 2 (BO 3 ) 4 crystal was grown successfully by the Czochralski method. The polarized spectral properties and continuous wave laser output of this crystal were investigated in detail. The crystal has larger absorption and emission cross sections compared with many mature Yb 3+ -doped borate crystals. The full width at half maximum of the emission bands around 1023 nm are 69 nm (E//a), 61 nm (E//b) and 65 nm (E//c). 3.47 W continuous wave laser output with a slope efficiency of 29% and an optical conversion efficiency of 24% was obtained. The results reveal that Yb 3+ :Sr 3 Y 2 (BO 3 ) 4 crystal is an excellent candidate for ultrashort pulse laser crystal

  2. Growth, thermal and laser properties of Yb:YxLu1−xVO4 mixed crystal

    International Nuclear Information System (INIS)

    Zhong, Degao; Teng, Bing; Kong, Weijin; Li, Jianhong; Zhang, Shiming; Li, Yuyi; Cao, Lifeng; Yang, Liting; He, Linxiang; Huang, Wanxia

    2015-01-01

    New mixed crystal of Yb: Y 0.78 Lu 0.22 VO 4 with Yb ion concentration of 0.3 at% was grown by Czochralski method. Transmission synchrotron X-ray topography implies that this mixed crystal follows a rotational growth pattern. Crystal structure of this crystal was determined by X-ray diffraction. It showed that this crystal possesses a tetragonal zircon structure (ZrSiO 4 , space group I41/amd), as YVO 4 and LuVO 4 do. Thermal properties of this crystal were characterized by measuring its specific heat, thermal expansion coefficients and thermal conductivities. The specific heat was determined to be 0.500 J g −1 K −1 at 293 K. The average linear thermal expansion coefficients were calculated to be α 11 = 1.73 × 10 −6 K −1 and α 33 = 9.43 × 10 −6 K −1 , over the temperature range of 300–777 K. The thermal conductivities were calculated to be κ 11 = 5.47 W m −1 K −1 and κ 33 = 6.64 W m −1 K −1 at 303 K. Continuous-wave (cw) laser test on Yb: Y 0.78 Lu 0.22 VO 4 was conducted at room temperature in the wavelength range of 1035.7–1048.3 nm, and a 13.5% optical-to-optical efficiency was achieved. The good thermal properties of Yb:Y 0.78 Lu 0.22 VO 4 mixed crystal and its attractive cw laser performance make it very suitable for practical applications. - Highlights: • New Yb:Y 0.78 Lu 0.22 VO 4 mixed laser crystals were grown. • The thermal expansion, thermal diffusivity and specific heat were measured. • Cw laser operation was realized at room temperature in the range of 1035.7–1048.3 nm

  3. Unusual antiferromagnetic structure of YbCo{sub 2}Si{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Mufti, N. [Max-Planck-Institut fuer Chemische Physik fester Stoffe, Dresden (Germany); Department of Physics, State University of Malang, Malang (Indonesia); Kaneko, K. [Max-Planck-Institut fuer Chemische Physik fester Stoffe, Dresden (Germany); Quantum Beam Science Center, Japan Atomic Energy Agency, Tokai (Japan); Hoser, A. [Helmholtz-Zentrum Berlin fuer Materialien und Energie, Berlin (Germany); Gutmann, M. [ISIS Neutron and Muon Source, Rutherford Appleton Laboratory, Didcot (United Kingdom); Geibel, C.; Stockert, O. [Max-Planck-Institut fuer Chemische Physik fester Stoffe, Dresden (Germany); Krellner, C. [Max-Planck-Institut fuer Chemische Physik fester Stoffe, Dresden (Germany); Physikalisches Institut, Goethe-Universitaet Frankfurt, Frankfurt (Germany)

    2016-07-01

    We report on extensive powder and single crystal neutron diffraction experiments to study the magnetic structure in YbCo{sub 2}Si{sub 2} below the Neel temperature T{sub N} = 1.7 K in detail. Representation analysis has been used to find the possible magnetic structure models compatible with the experiments. Two different magnetically ordered phases can clearly be distinguished. At lowest temperatures a commensurate magnetic structure with a propagation vector k{sub 1} = (0.25 0.25 1) and equal moments or about 1.4 μ{sub B}/Yb is found, while the intermediate phase (T > 0.9 K) is characterized by an incommensurate amplitude-modulated magnetic structure with k{sub 2} = (0.25 0.086 1). The magnetic structure in YbCo{sub 2}Si{sub 2} is in stark contrast to all other compounds of the RCo{sub 2}Si{sub 2} family (R = rare earth element) likely due to some itineracy of the Yb 4f states being responsible for the magnetism.

  4. Superconductivity in an anomalously tetragonal YB2C3O6.62 single crystal: A possible singularity in the structural phase diagram

    DEFF Research Database (Denmark)

    Frello, T.; Andersen, N.H.; Baziljevich, M.

    2003-01-01

    superconducting. This makes the sample highly anomalous in two respects: with a stoichiometry of YBa2Cu3O6.62 the sample should have an orthorhombic symmetry, and a tetragonal undoped sample should not be superconducting at all. Our results corroborate previous findings of Topnikov [JETP Lett. 46, 577 (1987......)] of a tetragonal superconducting YBCO crystal with x=0.62....

  5. Origin of quantum criticality in Yb-Al-Au approximant crystal and quasicrystal

    International Nuclear Information System (INIS)

    Watanabe, Shinji; Miyake, Kazumasa

    2016-01-01

    To get insight into the mechanism of emergence of unconventional quantum criticality observed in quasicrystal Yb 15 Al 34 Au 51 , the approximant crystal Yb 14 Al 35 Au 51 is analyzed theoretically. By constructing a minimal model for the approximant crystal, the heavy quasiparticle band is shown to emerge near the Fermi level because of strong correlation of 4f electrons at Yb. We find that charge-transfer mode between 4f electron at Yb on the 3rd shell and 3p electron at Al on the 4th shell in Tsai-type cluster is considerably enhanced with almost flat momentum dependence. The mode-coupling theory shows that magnetic as well as valence susceptibility exhibits χ ∼ T -0.5 for zero-field limit and is expressed as a single scaling function of the ratio of temperature to magnetic field T/B over four decades even in the approximant crystal when some condition is satisfied by varying parameters, e.g., by applying pressure. The key origin is clarified to be due to strong locality of the critical Yb-valence fluctuation and small Brillouin zone reflecting the large unit cell, giving rise to the extremely-small characteristic energy scale. This also gives a natural explanation for the quantum criticality in the quasicrystal corresponding to the infinite limit of the unit-cell size. (author)

  6. Yb3+:Sr5(VO4)3F: Crystal growth, spectroscopic characterization and laser development

    International Nuclear Information System (INIS)

    Bustamante, Andrea Nora Pino

    1999-01-01

    Crystal growth, spectroscopic characterization and laser development of Yb 3+ :SVAP [Sr 5 (VO 4 ) 3 F] was performed to demonstrate for the first time, operation of tunable laser emission centered at 1120 nm. Initially, SVAP crystals were grown with high dopant concentrations, up to 6.0 mol % of Yb 2 O 3 in the melt, in order to investigate the material for potential laser operation at a new laser wavelength. Additional research was performed to alleviate highly doped SVAP crystals of defects previously observed. Basic spectroscopic characterization including absorption and luminescent properties were measured to better understand the behavior of Yb 3+ ions in SVAP. Based upon these studies, discussion of the 1120 nm laser transition is presented as it arises from a ground state vibrational level. Investigations of the charge compensation process and the optical parameters as a function of dopant concentration are also presented. The laser development of Yb 3+ :SVAP included continuous and pulsed modes of operation of the 1044 nm and 1120 nm transitions. Initial laser action of the 1044 nm transition was achieved using a Yi: Saphire laser pump source in order to compare with previously results. Further development of a diode-pumped Yb 3+ :SVAP laser system demonstrated continuously tunable laser operation from 1103 nm for the first time. The laser investigations also proved that this high gain media does provide continuous wave laser action at 1044 nm and 1120 simultaneously without significant gain depletion. (author)

  7. Crystal growth and spectroscopic characterization of Yb3+:LiTaO3

    International Nuclear Information System (INIS)

    Gruber, John B.; Allik, Toomas H.; Sardar, Dhiraj K.; Yow, Raylon M.; Scripsick, Michael; Wechsler, Barry

    2006-01-01

    Spectroscopic properties are presented for Yb 3+ incorporated into single crystals of LiTaO 3 grown by the top-seeded solution growth method. From an analysis of the absorption and fluorescence spectra, we are able to determine the Stark-level components of the 2 F 7/2 (the ground-state multiplet manifold) and the 2 F 5/2 (the excited-state multiplet manifold of Yb 3+ (4f 13 )). The room-temperature fluorescence lifetime of 2 F 5/2 is 678μs as measured on a thin sample to reduce possibilities for reabsorption. Spectral comparisons of Yb 3+ -doped LiTaO 3 and LiNbO 3 are drawn. The crystal-field splitting of Yb 3+ (4f 13 ) in both crystal hosts is modeled using a set of crystal-field splitting parameters, B nm , determined from a recent spectroscopic analysis of Er 3+ (4f 11 ) in LiNbO 3 . Without adjustment of the B nm parameters, the model predicts the Stark-level energy and the symmetry label for each level in reasonable agreement with the experimental values. Less photorefractive than its niobate cousin, LiTaO 3 has potential for use in numerous integrated electro-optical circuits and devices

  8. Synthesis, structure and physical properties of YbNi3Al9.23

    International Nuclear Information System (INIS)

    Tobash, P H; Ronning, F; Thompson, J D; Scott, B L; Bauer, E D; Jiang, Yu; Booth, C H

    2011-01-01

    The physical properties of YbNi 3 Al 9.23(1) , including the crystal structure, magnetization, specific heat, valence, and electrical resistivity, are reported. Single crystal x-ray diffraction reveals that the compound crystallizes with the rhombohedral space group R32 and has unit cell parameters a = 7.2443(3) A and c = 27.251(3) A with some crystallographic disorder at Al sites. The compound orders antiferromagnetically at T N = 3 K despite the presence of strong ferromagnetic correlations, accompanied by a spin-flop-like transition to a moment-aligned state above 0.1 T. X-ray absorption spectroscopy and magnetic susceptibility measurements indicate a localized Yb 3+ electronic configuration, while the Sommerfeld coefficient for the magnetically ordered state was determined as approximately 135 mJ mol -1 K -2 , suggesting moderately heavy fermion behavior. Therefore, these data indicate a balance between competing Ruderman-Kittel-Kasuya-Yosida (RKKY) and Kondo interactions in YbNi 3 Al 9.23(1) with a somewhat dominant RKKY interaction that leads to a relatively high ordering temperature.

  9. New tetragonal derivatives of cubic NaZn13-type structure: RNi6Si6 compounds, crystal structure and magnetic ordering (R=Y, La, Ce, Sm, Gd–Yb)

    International Nuclear Information System (INIS)

    Pani, M.; Manfrinetti, P.; Provino, A.; Yuan, Fang; Mozharivskyj, Y.; Morozkin, A.V.; Knotko, A.V.; Garshev, A.V.; Yapaskurt, V.O.; Isnard, O.

    2014-01-01

    Novel RNi 6 Si 6 compounds adopt the new CeNi 6 Si 6 -type structure for R=La–Ce (tP52, space group P4/nbm N 125-1) and new YNi 6 Si 6 -type structure for R=Y, Sm, Gd–Yb (tP52, space group P4 ¯ b2N 117) that are tetragonal derivative of NaZn 13 -type structure, like LaCo 9 Si 4 -type. The CeNi 6 Si 6 , GdNi 6 Si 6 , TbNi 6 Si 6 , DyNi 6 Si 6 and HoNi 6 Si 6 compounds are Curie–Weiss paramagnets down to ∼30 K, and do not order magnetically down to 5 K. However, the inverse paramagnetic susceptibility of LaNi 6 Si 6 does not follow Curie–Weiss law. The DyNi 6 Si 6 shows ferromagnetic-like saturation behaviour at 5 K in applied fields of 50 kOe, giving rise to a magnetic moment value of 6.5 μ B /f.u. in 50 kOe. The powder neutron diffraction study in zero applied filed indicates square modulated the c-collinear antiferromagnetic ordering of TbNi 6 Si 6 with K=[±1/4, ±1/4, 0] wave vector below ∼10 K. - Graphical abstract: Novel (La, Ce)Ni 6 Si 6 compounds adopt the new CeNi 6 Si 6 -type structure and (Y, Sm, Gd–Yb) adopt the new YNi 6 Si 6 -type structure that are tetragonal derivative of NaZn 13 -type structure, like LaCo 9 Si 4 -type. The CeNi 6 Si 6 , GdNi 6 Si 6 , TbNi 6 Si 6 , DyNi 6 Si 6 and HoNi 6 Si 6 compounds are Curie–Weiss paramagnets down to ∼30 K, and do not order magnetically down to 4.2 K. The powder neutron diffraction study in zero applied filed indicates square modulated the c-collinear antiferromagnetic ordering of TbNi 6 Si 6 with K=[±1/4, ±1/4, 0] wave vector below ∼10 K. Display Omitted - Highlights: • The new (La, Ce)Ni 6 Si 6 compounds adopt the new CeNi 6 Si 6 -type structure. • The new (Y, Sm, Gd–Yb)Ni 6 Si 6 compounds adopt the new YNi 6 Si 6 -type structure. • TbNi 6 Si 6 has square modulated c-collinear antiferromagnetic ordering below ∼10 K

  10. New tetragonal derivatives of cubic NaZn{sub 13}-type structure: RNi{sub 6}Si{sub 6} compounds, crystal structure and magnetic ordering (R=Y, La, Ce, Sm, Gd–Yb)

    Energy Technology Data Exchange (ETDEWEB)

    Pani, M.; Manfrinetti, P.; Provino, A. [INFM and Dipartimento di Chimica e Chimica Industriale, Universita‘ di Genova, Via Dodecaneso 31, 16146 Genova (Italy); Yuan, Fang; Mozharivskyj, Y. [Department of Chemistry and Chemical Biology, McMaster University, 1280 Main Street West, Hamilton, ON, Canada L8S 4M1 (Canada); Morozkin, A.V., E-mail: morozkin@general.chem.msu.ru [Department of Chemistry, Moscow State University, Leninskie Gory, House 1, Building 3, GSP-2, Moscow 119992 (Russian Federation); Knotko, A.V.; Garshev, A.V. [Department of Chemistry, Moscow State University, Leninskie Gory, House 1, Building 3, GSP-2, Moscow 119992 (Russian Federation); Yapaskurt, V.O. [Department of Petrology, Geological Faculty, Moscow State University, Leninskie Gory, Moscow 119992 (Russian Federation); Isnard, O. [Université Grenoble Alpes, Inst NEEL, BP166, F-38042 Grenoble (France); CNRS, Institut NEEL, 25 rue des martyrs, F-38042 Grenoble (France)

    2014-02-15

    Novel RNi{sub 6}Si{sub 6} compounds adopt the new CeNi{sub 6}Si{sub 6}-type structure for R=La–Ce (tP52, space group P4/nbm N 125-1) and new YNi{sub 6}Si{sub 6}-type structure for R=Y, Sm, Gd–Yb (tP52, space group P4{sup ¯}b2N 117) that are tetragonal derivative of NaZn{sub 13}-type structure, like LaCo{sub 9}Si{sub 4}-type. The CeNi{sub 6}Si{sub 6}, GdNi{sub 6}Si{sub 6}, TbNi{sub 6}Si{sub 6}, DyNi{sub 6}Si{sub 6} and HoNi{sub 6}Si{sub 6} compounds are Curie–Weiss paramagnets down to ∼30 K, and do not order magnetically down to 5 K. However, the inverse paramagnetic susceptibility of LaNi{sub 6}Si{sub 6} does not follow Curie–Weiss law. The DyNi{sub 6}Si{sub 6} shows ferromagnetic-like saturation behaviour at 5 K in applied fields of 50 kOe, giving rise to a magnetic moment value of 6.5 μ{sub B}/f.u. in 50 kOe. The powder neutron diffraction study in zero applied filed indicates square modulated the c-collinear antiferromagnetic ordering of TbNi{sub 6}Si{sub 6} with K=[±1/4, ±1/4, 0] wave vector below ∼10 K. - Graphical abstract: Novel (La, Ce)Ni{sub 6}Si{sub 6} compounds adopt the new CeNi{sub 6}Si{sub 6}-type structure and (Y, Sm, Gd–Yb) adopt the new YNi{sub 6}Si{sub 6}-type structure that are tetragonal derivative of NaZn{sub 13}-type structure, like LaCo{sub 9}Si{sub 4}-type. The CeNi{sub 6}Si{sub 6}, GdNi{sub 6}Si{sub 6}, TbNi{sub 6}Si{sub 6}, DyNi{sub 6}Si{sub 6} and HoNi{sub 6}Si{sub 6} compounds are Curie–Weiss paramagnets down to ∼30 K, and do not order magnetically down to 4.2 K. The powder neutron diffraction study in zero applied filed indicates square modulated the c-collinear antiferromagnetic ordering of TbNi{sub 6}Si{sub 6} with K=[±1/4, ±1/4, 0] wave vector below ∼10 K. Display Omitted - Highlights: • The new (La, Ce)Ni{sub 6}Si{sub 6} compounds adopt the new CeNi{sub 6}Si{sub 6}-type structure. • The new (Y, Sm, Gd–Yb)Ni{sub 6}Si{sub 6} compounds adopt the new YNi{sub 6}Si{sub 6}-type structure. • TbNi{sub 6}Si

  11. Spectroscopic properties and quenching processes of Yb{sup 3+} in Fluoride single crystals for laser applications

    Energy Technology Data Exchange (ETDEWEB)

    Bensalah, A. [Physical Chemistry of Luminescent Materials, Claude Bernard/Lyon1 University, UMR 5620, CNRS Bat. A. Kastler, 10 rue Ampere, 69622 Villeurbanne (France) and Institute for Multidisciplinary Research of Advanced Materials, Tohoku University, Sendai 980-8577 (Japan)]. E-mail: amina-bensalah@enscp.fr; Ito, M. [Physical Chemistry of Luminescent Materials, Claude Bernard/Lyon1 University, UMR 5620, CNRS Bat. A. Kastler, 10 rue Ampere, 69622 Villeurbanne (France); Guyot, Y. [Physical Chemistry of Luminescent Materials, Claude Bernard/Lyon1 University, UMR 5620, CNRS Bat. A. Kastler, 10 rue Ampere, 69622 Villeurbanne (France); Goutaudier, C. [Physical Chemistry of Luminescent Materials, Claude Bernard/Lyon1 University, UMR 5620, CNRS Bat. A. Kastler, 10 rue Ampere, 69622 Villeurbanne (France); Jouini, A. [Physical Chemistry of Luminescent Materials, Claude Bernard /Lyon1 University, UMR 5620, CNRS Bat. A. Kastler, 10 rue Ampere, 69622 Villeurbanne (France); Institute for Multidisciplinary Research of Advanced Materials, Tohoku University, Sendai 980-8577 (Japan); Brenier, A. [Physical Chemistry of Luminescent Materials, Claude Bernard/Lyon1 University, UMR 5620, CNRS Bat. A. Kastler, 10 rue Ampere, 69622 Villeurbanne (France); Sato, H. [Institute for Multidisciplinary Research of Advanced Materials, Tohoku University, Sendai 980-8577 (Japan); Fukuda, T. [Institute for Multidisciplinary Research of Advanced Materials, Tohoku University, Sendai 980-8577 (Japan); Boulon, G. [Physical Chemistry of Luminescent Materials, Claude Bernard /Lyon1 University, UMR 5620, CNRS Bat. A. Kastler, 10 rue Ampere, 69622 Villeurbanne (France)

    2007-01-15

    Spectroscopic characterization is carried out to identify Stark's levels of Yb{sup 3+} transitions in several fluoride crystals grown either by the Czochralski technique or by the laser-heated pedestal growth method. Yb{sup 3+} concentration dependence of the decay time is analyzed in order to understand involved concentration quenching mechanisms. Laser tests under saphire:Ti pumping are presented for all our materials as well as under diode pumping for Yb:CaF{sub 2}.

  12. Structural, electronic and elastic properties of heavy fermion YbRh2 Laves phase compound

    Science.gov (United States)

    Pawar, Harsha; Shugani, Mani; Aynyas, Mahendra; Sanyal, Sankar P.

    2018-05-01

    The structural, electronic and elastic properties of YbRh2 Laves phase intermetallic compound which crystallize in cubic (MgCu2-type) structure have been investigated using ab-initio full potential linearized augmented plane wave (FP- LAPW) method with LDA and LDA+U approximation. The calculated ground state properties such as lattice parameter (a0), bulk modulus (B) and its pressure derivative (B') are in good agreement with available experimental and theoretical data. The electronic properties are analyzed from band structures and density of states. Elastic constants are predicted first time for this compound which obeys the stability criteria for cubic system.

  13. Tunable multicolor and white-light upconversion luminescence in Yb3+/Tm3+/Ho3+ tri-doped NaYF4 micro-crystals.

    Science.gov (United States)

    Lin, Hao; Xu, Dekang; Teng, Dongdong; Yang, Shenghong; Zhang, Yueli

    2015-09-01

    NaYF4 micro-crystals with various concentrations of Yb(3+) /Tm(3+) /Ho(3+) were prepared successfully via a simple and reproducible hydrothermal route using EDTA as the chelating agent. Their phase structure and surface morphology were studied using powder X-ray diffraction (XRD) and scanning electron microscopy (SEM). The XRD patterns revealed that all the samples were pure hexagonal phase NaYF4. SEM images showed that Yb(3+)/Tm(3+)/Ho(3+) tri-doped NaYF4 were hexagonal micro-prisms. Upconversion photoluminescence spectra of Yb(3+)/Tm(3+)/Ho(3+) tri-doped NaYF4 micro-crystals with various dopant concentrations under 980 nm excitation with a 665 mW pump power were studied. Tunable multicolor (purple, purplish blue, yellowish green, green) and white light were achieved by simply adjusting the Ho(3+) concentration in 20%Yb(3+)/1%Tm(3+)/xHo(3+) tri-doped NaYF4 micro-crystals. Furthermore, white-light emissions could be obtained using different pump powers in 20%Yb(3+)/1%Tm(3+)/1%Ho(3+) tri-doped NaYF4 micro-crystals at 980 nm excitation. The pump power-dependent intensity relationship was studied and relevant energy transfer processes were discussed in detail. The results suggest that Yb(3+)/Tm(3+) Ho(3+) tri-doped NaYF4 micro-crystals have potential applications in optoelectronic devices such as photovoltaic, plasma display panel and white-light-emitting diodes. Copyright © 2014 John Wiley & Sons, Ltd.

  14. [Study on crystal growth and vibrational spectra of Yb(x) : KY(1-x) (WO4)2].

    Science.gov (United States)

    Liu, Jing-He; Zhang, Ying; Zhang, Li-Jie; Zeng, Fan-Ming; Wang, Cheng-Wei; Zhang, Xue-Jian

    2008-02-01

    Yb(x) : KY(1-x)W (x = 0.05)and KYbW crystals were grown by TSSG method. Both of the structure and spectral properties were compared. The condition for the crystal growth is: the rotation rate 10-15 r x min(-1), the pulling speed 1-2 d(-1), the growing period 10-15 d, cooling growing speed 0.05-0.1 degrees C x h(-1), and the cooling speed 20 degrees C x h(-1). X-ray powder diffraction analysis was performed for the crystal powder. They belong to beta-KYW structure with low thermal phase. The cell parameters of the two crystals were calculated, and they are respectively a1 = 1.063 nm, b1 = 1.034 nm, c1 = 0.755 nm, beta1 = 130.75 degrees, Z1 = 4 and a2 = 1.061 nm, b2 = 1.029 nm, c2 = 0.749 nm, beta2 = 130.65 degrees and Z2 = 4. The infrared spectrum and Raman spectrum of crystal were measured. The sample of Yb(x) : KY(1-x) W (x = 0.05) had stronger infrared absorption peaks at 925, 891, 840, 777 and 749 cm(-1), which were caused by stretching vibration. The sample of KYW had stronger infrared absorption peaks at 484 and 437 cm(-1) caused by bending vibration. The vibration modes were analysed and vibrational frequencies of vibratory activity was assigned. The two crystals had strong Raman activity. The vibration of WOOW and WOW exists from 200 to 1000 cm(-1).

  15. Structure-Dependent Spectroscopic Properties of Yb3+-Doped Phosphosilicate Glasses Modified by SiO₂.

    Science.gov (United States)

    Wang, Ling; Zeng, Huidan; Yang, Bin; Ye, Feng; Chen, Jianding; Chen, Guorong; Smith, Andew T; Sun, Luyi

    2017-02-28

    Yb 3+ -doped phosphate glasses containing different amounts of SiO₂ were successfully synthesized by the conventional melt-quenching method. The influence mechanism of SiO₂ on the structural and spectroscopic properties was investigated systematically using the micro-Raman technique. It was worth noting that the glass with 26.7 mol % SiO₂ possessed the longest fluorescence lifetime (1.51 ms), the highest gain coefficient (1.10 ms·pm²), the maximum Stark splitting manifold of ²F 7/2 level (781 cm -1 ), and the largest scalar crystal-field N J and Yb 3+ asymmetry degree. Micro-Raman spectra revealed that introducing SiO₂ promoted the formation of P=O linkages, but broke the P=O linkages when the SiO₂ content was greater than 26.7 mol %. Based on the previous 29 Si MAS NMR experimental results, these findings further demonstrated that the formation of [SiO₆] may significantly affect the formation of P=O linkages, and thus influences the spectroscopic properties of the glass. These results indicate that phosphosilicate glasses may have potential applications as a Yb 3+ -doped gain medium for solid-state lasers and optical fiber amplifiers.

  16. Indium-modified Yb:KLu(WO{sub 4}){sub 2} crystal: Growth, spectroscopy and laser operation

    Energy Technology Data Exchange (ETDEWEB)

    Serres, J.M. [Física i Cristallografia de Materials i Nanomaterials (FiCMA-FiCNA), Universitat Rovira i Virgili (URV), Campus Sescelades, c/ Marcellí Domingo, s/n., Tarragona E-43007 (Spain); Mateos, X., E-mail: xavier.mateos@urv.cat [Física i Cristallografia de Materials i Nanomaterials (FiCMA-FiCNA), Universitat Rovira i Virgili (URV), Campus Sescelades, c/ Marcellí Domingo, s/n., Tarragona E-43007 (Spain); Max Born Institute for Nonlinear Optics and Short Pulse Spectroscopy, 2A Max-Born-Str., Berlin D-12489 (Germany); Loiko, P. [ITMO University, 49 Kronverkskiy pr., St. Petersburg 197101 (Russian Federation); Griebner, U.; Petrov, V. [Max Born Institute for Nonlinear Optics and Short Pulse Spectroscopy, 2A Max-Born-Str., Berlin D-12489 (Germany); Yumashev, K. [Center for Optical Materials and Technologies (COMT), Belarusian National Technical University, 65/17 Nezavisimosti Ave., Minsk 220013 (Belarus); Aguiló, M.; Díaz, F. [Física i Cristallografia de Materials i Nanomaterials (FiCMA-FiCNA), Universitat Rovira i Virgili (URV), Campus Sescelades, c/ Marcellí Domingo, s/n., Tarragona E-43007 (Spain)

    2017-03-15

    We report on the growth, spectroscopic and laser characterization of a novel monoclinic laser crystal, Yb,In:KLu(WO{sub 4}){sub 2} (Yb,In:KLuW). The absorption, stimulated-emission and gain cross-section spectra of 3.5 at% Yb, 5.5 at% In-doped KLuW are determined at room temperature with polarized light and compared with those for Yb,In:KYW, as well as singly Yb-doped KLuW and KYW crystals. It is found that the introduction of In results in a decrease of the transition cross-sections and in a spectral broadening of the absorption and emission bands. Such a broadening is more pronounced for light polarization E ||N{sub p}. For Yb,In:KLuW, the maximum σ{sub abs} is 9.9×10{sup –20} cm{sup 2} at 980.9 nm for E ||N{sub m} and the corresponding bandwidth of the absorption peak is 3.7 nm. The radiative lifetime for Yb{sup 3+} ions is 237±5 µs. The stimulated-emission cross-sections are σ{sub SE}(m)=2.4×10{sup –20} cm{sup 2} at 1022.4 nm and σ{sub SE}(p)=1.3×10{sup –20} cm{sup 2} at 1039.1 nm corresponding to an emission bandwidth of >30 nm and >35 nm, respectively. The diode-pumped N{sub g}-cut Yb,In:KLuW microchip laser generated 4.11 W at 1042–1048 nm with a slope efficiency of 78%. The Yb,In:KLuW crystal is very promising for the generation of sub-100 fs pulses in mode-locked lasers due to its broadband emission characteristics.

  17. Intrinsic Bistability and Critical Slowing in Tm3+/Yb3+ Codoped Laser Crystal with the Photon Avalanche Mechanism

    International Nuclear Information System (INIS)

    Li, Li; Li-Xue, Chen; Xin-Lu, Zhang

    2009-01-01

    We present theoretically a novel intrinsic optical bistability (IOB) in the Tm 3+ /Yb 3+ codoped system with a photon avalanche mechanism. Numerical simulations based on the rate equation model demonstrate distinct IOB hysteresis and critical slowing dynamics around the avalanche thresholds. Such an IOB characteristic in Tm 3+ /Yb 3+ codoped crystal has potential applications in solid-state bistable optical displays and luminescence switchers in visible-infrared spectra. (fundamental areas of phenomenology (including applications))

  18. Magnetic structure of the YbMn2SbBi compound

    International Nuclear Information System (INIS)

    Morozkin, A.V.; Manfrinetti, P.

    2011-01-01

    Graphical abstract: Display Omitted Research highlights: → A neutron diffraction investigation in zero applied field of La 2 O 2 S-type YbMn 2 SbBi shows antiferromagnetic ordering below 138(3) K and ferrimagnetic ordering below 112(3) K. → Between 138 and 112 K, the magnetic structure of YbMn 2 SbBi consists of antiferromagnetically coupled ab-plane magnetic moments of the manganese atoms (D 1d magnetic point group). → Below 112(3) K, the magnetic structure of YbMn 2 SbBi becames the sum antiferromagnetic component with D 1d magnetic point group and ferromagnetic one with C 2 magnetic point group. → The magnitude of Yb and Mn magnetic moments in YbMn 2 SbBi at 2 K (M Yb = 3.6(2) μ B , M Mn = 3.5(2) μ B ) correspond to the trivalent state of the Yb ions and tetravalent state of the Mn ions. - Abstract: A neutron diffraction investigation has been carried out on the trigonal La 2 O 2 S-type (hP5, space group P3-bar ml, No. 164; also CaAl 2 Si 2 -type) YbMn 2 SbBi intermetallic compound. The YbMn 2 SbBi presents antiferromagnetic ordering below 138(3) K and ferrimagnetic ordering below 112(3) K. Between 138 and 112 K, the magnetic structure of YbMn 2 SbBi consists of antiferromagnetically coupled ab-plane magnetic moments of the manganese atoms (D 1d magnetic point group). Below 112(3) K, the ferromagnetic components of Yb and Mn begin to develop, and the magnetic structure of YbMn 2 SbBi becames the sum antiferromagnetic component with D 1d magnetic point group and ferromagnetic one with C 2 magnetic point group. The magnitude of Yb and Mn magnetic moments in YbMn 2 SbBi at 2 K (M Yb = 3.6(2) μ B , M Mn = 3.5(2) μ B ) correspond to the trivalent state of the Yb ions and tetravalent state of the Mn ions.

  19. Electron paramagnetic resonance and optical spectroscopy of Yb sup 3 sup + ions in SrF sub 2 and BaF sub 2; an analysis of distortions of the crystal lattice near Yb sup 3 sup +

    CERN Document Server

    Falin, M L; Latypov, V A; Leushin, A M

    2003-01-01

    SrF sub 2 and BaF sub 2 crystals, doped with the Yb sup 3 sup + ions, have been investigated by electron paramagnetic resonance and optical spectroscopy. As-grown crystals of SrF sub 2 and BaF sub 2 show the two paramagnetic centres for the cubic (T sub c) and trigonal (T sub 4) symmetries of the Yb sup 3 sup + ions. Empirical diagrams of the energy levels were established and the potentials of the crystal field were determined. Information was obtained on the SrF sub 2 and BaF sub 2 phonon spectra from the electron-vibrational structure of the optical spectra. The crystal field parameters were used to analyse the crystal lattice distortions in the vicinity of the impurity ion and the F sup - ion compensating for the excess positive charge in T sub 4. Within the frames of a superposition model, it is shown that three F sup - ions from the nearest surrounding cube, located symmetrically with respect to the C sub 3 axis from the side of the ion-compensator, approach the impurity ion and cling to the axis of the...

  20. Structure determination of KScS.sub.2./sub., RbScS.sub.2./sub. and KLnS.sub.2./sub. (Ln = Nd, Sm, Tb, Dy, Ho, Er, Tm and Yb) and crystal-chemical discussion

    Czech Academy of Sciences Publication Activity Database

    Havlák, Lubomír; Fábry, Jan; Henriques, Margarida Isabel Sousa; Dušek, Michal

    2015-01-01

    Roč. 71, Jul (2015), 623-630 ISSN 2053-2296 R&D Projects: GA ČR(CZ) GAP204/11/0809; GA TA ČR TA04010135 Institutional support: RVO:68378271 Keywords : alkali rare earth sulfides * X-ray single-crystal structure determination * crystal chemistry Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.479, year: 2015

  1. A novel magneto-optical crystal Yb:TbVO4

    Science.gov (United States)

    Zhu, Xianchao; Tu, Heng; Hu, Zhanggui

    2018-04-01

    Highly transparent Yb:TbVO4 single crystal with dimensions of Ø27 × 41 mm3 alomost without scattering defects has been successfully grown by Czochralski technique. The spectra, thermal properties and laser-induced damage threshold were investigated in detailed. The Faraday rotation (FR) measurement was carried out by means of extinction method. The Verdet constant comes up to 80 rad m-1 T-1 at 1064 nm, significantly larger than TbVO4 (58 rad m-1 T-1) and TGG (40 rad m-1 T-1) reported. Meanwhile, the as-grown crystal presents lower absorption coefficient and higher magneto-optical figure of merit at measured wavelength in comparison with TGG. Moreover, the crystal exhibits a substantially improved extinction ratio (42 dB) in contrast with TbVO4 (29 dB), and exceeds the highest value of TGG (40 dB). These advantages make Yb:TbVO4 a highly promising magneto-optical material candidate for optical isolators in the visible-near infrared region.

  2. Thermal properties and continuous-wave laser performance of Yb:LuVO4 crystal

    Science.gov (United States)

    Cheng, Y.; Zhang, H. J.; Yu, Y. G.; Wang, J. Y.; Tao, X. T.; Liu, J. H.; Petrov, V.; Ling, Z. C.; Xia, H. R.; Jiang, M. H.

    2007-03-01

    A laser crystal of Yb:LuVO4 with high optical quality was grown by the Czochralski technique. Its thermal properties including specific heat, thermal expansion coefficients, and thermal conductivities along the a- and c-axis have been measured for the first time. Continuous-wave laser output up to 3.5 W at 1031 nm was obtained at room temperature through end-pumping by a high-power diode laser. The corresponding optical conversion efficiency was 43% and the slope efficiency was 72%.

  3. Single Crystal Growth of Multiferroic Double Perovskites: Yb2CoMnO6 and Lu2CoMnO6

    Directory of Open Access Journals (Sweden)

    Hwan Young Choi

    2017-02-01

    Full Text Available We report on the growth of multiferroic Yb2CoMnO6 and Lu2CoMnO6 single crystals which were synthesized by the flux method with Bi2O3. Yb2CoMnO6 and Lu2CoMnO6 crystallize in a double-perovskite structure with a monoclinic P21/n space group. Bulk magnetization measurements of both specimens revealed strong magnetic anisotropy and metamagnetic transitions. We observed a dielectric anomaly perpendicular to the c axis. The strongly coupled magnetic and dielectric states resulted in the variation of both the dielectric constant and the magnetization by applying magnetic fields, offering an efficient approach to accomplish intrinsically coupled functionality in multiferroics.

  4. Growth and continuous-wave laser operation of disordered crystals of Yb3+:NaLa(WO4)2 and Yb3+:NaLa(MoO4)2

    Science.gov (United States)

    Liu, J.; Cano-Torres, J. M.; Cascales, C.; Esteban-Betegón, F.; Serrano, M. D.; Volkov, V.; Zaldo, C.; Rico, M.; Griebner, U.; Petrov, V.

    2005-03-01

    Single crystals of disordered NaLa(WO4)2 and NaLa(MoO4)2 doped with Yb3+ are grown by the Czochralski method from the melt. Continuous-wave laser operation with Ti:sapphire laser pumping is demonstrated at room temperature without special cooling. Tunability from 1017 to 1057 nm and from 1015 to 1053 nm is achieved for Yb:NaLa(WO4)2 and Yb:NaLa(MoO4)2, respectively. A maximum output power of 205 mW is obtained with Yb:NaLa(WO4)2.

  5. 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.

  6. Synthesis, structure, and polymorphism of A{sub 3}LnSi{sub 2}O{sub 7} (A=Na, K; Ln=Sm, Ho, Yb)

    Energy Technology Data Exchange (ETDEWEB)

    Latshaw, Allison M.; Yeon, Jeongho; Smith, Mark D.; Loye, Hans-Conrad zur, E-mail: zurloye@mailbox.sc.edu

    2016-03-15

    Four new members of the A{sub 3}LnSi{sub 2}O{sub 7} family, K{sub 3}SmSi{sub 2}O{sub 7}, Na{sub 3}HoSi{sub 2}O{sub 7}, and two polymorphs of Na{sub 3}YbSi{sub 2}O{sub 7}, are reported. K{sub 3}SmSi{sub 2}O{sub 7} crystallizes in the hexagonal space group P6{sub 3}/mcm, Na{sub 3}HoSi{sub 2}O{sub 7} and Na{sub 3}YbSi{sub 2}O{sub 7} crystallize in the hexagonal space group P6{sub 3}/m, and Na{sub 3}YbSi{sub 2}O{sub 7} crystallizes in the trigonal space group P31c. The Na{sub 3}YbSi{sub 2}O{sub 7} composition that crystallizes in P31c is a new structure type. The magnetic properties for the Ho and Yb analogs are reported. - Graphical abstract: The different structure types and polymorphs of the A{sub 3}LnSi{sub 2}O{sub 7} family reported. - Highlights: • Four new members of the A{sub 3}LnSi{sub 2}O{sub 7} family are presented. • Na{sub 3}YbSi{sub 2}O{sub 7} is reported as two polymorphs, one is a new structure type. • Crystals synthesized out of molten fluoride fluxes.

  7. The complex metal-rich boride Ti1+xRh2-x+yIr3-yB3 (x=0.68, y=1.06) with a new structure type containing B4 zigzag fragments: Synthesis, crystal chemistry and theoretical calculations

    Science.gov (United States)

    Goerens, Christian; Fokwa, Boniface P. T.

    2012-08-01

    Polycrystalline samples and single crystals of the new complex boride Ti1+xRh2-x+yIr3-yB3 (x=0.68; y=1.06) were synthesized by arc-melting the elements in a water-cooled copper crucible under an argon atmosphere and characterized by X-Ray diffraction as well as EDX measurements. The crystal structure was refined on the basis of single crystal data. The new phase, which represents a new structure type containing trans zigzag B4 fragments as well as isolated boron atoms crystallizes in the orthorhombic space group Pbam (Nr. 55) with the lattice parameters a=8.620(1) Å, b=14.995(2) Å and c=3.234(1) Å. First-principles density functional theory calculations using the Vienna ab-initio simulation package (VASP) were performed on an appropriate structural model (using a supercell approach) and the experimental crystallographic data could be reproduced accurately. Based on this model, the density of states and crystal orbital Hamilton population (for bonding analysis) were calculated, using the linear muffin-tin orbital atomic sphere approximation (LMTO-ASA) method. According to these calculations, this metal-rich compound should be metallic, as expected. Furthermore, very strong boron-boron interactions are observed in the trans zigzag B4 fragment, which induce a clear differentiation of two types of metal-boron contacts with different strength. The observed three-dimensional metal-metal interaction is in good agreement with the predicted metallic behavior.

  8. Level structures in Yb nuclei far from stable nuclei

    International Nuclear Information System (INIS)

    Hashizume, Akira

    1982-01-01

    Applying n-γ, γ-γ coincidence techniques, the excited levels in 158 Yb and in 157 Yb nuclei were studied. Stress is placed ona neutron detection technique to assign (HI,xn) reactions which produce the nuclei far from β stability line. (author)

  9. Color Tunable and Upconversion Luminescence in Yb-Tm Co-Doped Yttrium Phosphate Inverse Opal Photonic Crystals.

    Science.gov (United States)

    Wang, Siqin; Qiu, Jianbei; Wang, Qi; Zhou, Dacheng; Yang, Zhengwen

    2016-04-01

    For this paper, YPO4: Tm, Yb inverse opals with the photonic band gaps at 475 nm and 655 nm were prepared by polystyrene colloidal crystal templates. We investigated the influence of photonic band gaps on the Tm-Yb upconversion emission which was in the YPO4: Tm Yb inverse opal photonic crystals. Comparing with the reference sample, significant suppression of both the blue and red upconversion luminescence of Tm3+ ions were observed in the inverse opals. The color purity of the blue emission was improved in the inverse opal by the suppression of red upconversion emission. Additionally, mechanism of upconversion emission in the inverse opal was discussed. We believe that the present work will be valuable for not only the foundational study of upconversion emission modification but also the development of new optical devices in upconversion lighting and display.

  10. Structural, magnetic and electrical properties of the hexagonal ferrites MFeO3 (M=Y, Yb, In)

    International Nuclear Information System (INIS)

    Downie, Lewis J.; Goff, Richard J.; Kockelmann, Winfried; Forder, Sue D.; Parker, Julia E.; Morrison, Finlay D.; Lightfoot, Philip

    2012-01-01

    The hexagonal ferrites MFeO 3 (M=Y, Yb, In) have been studied using a combination of neutron and X-ray powder diffraction, magnetic susceptibility, dielectric measurements and 57 Fe Mössbauer spectroscopy. This study confirms the previously reported crystal structure of InFeO 3 (YAlO 3 structure type, space group P6 3 /mmc), but YFeO 3 and YbFeO 3 both show a lowering of symmetry to at most P6 3 cm (ferrielectric YMnO 3 structure type). However, Mössbauer spectroscopy shows at least two distinct Fe sites for both YFeO 3 and YbFeO 3 and we suggest that the best model to rationalise this involves phase separation into more than one similar hexagonal YMnO 3 -like phase. Rietveld analysis of the neutron diffraction data was carried out using two hexagonal phases as a simplest case scenario. In both YFeO 3 and YbFeO 3 , distinct dielectric anomalies are observed near 130 K and 150 K, respectively. These are tentatively correlated with weak anomalies in magnetic susceptibility and lattice parameters, for YFeO 3 and YbFeO 3 , respectively, which may suggest a weak magnetoelectric effect. Comparison of neutron and X-ray powder diffraction shows evidence of long-range magnetic order in both YFeO 3 and YbFeO 3 at low temperatures. Due to poor sample crystallinity, the compositional and structural effects underlying the phase separation and possible magnetoelectric phenomena cannot be ascertained. - Graphical abstract: Hexagonal MFeO 3 (M=Y, Yb) exhibit phase separation into two YMnO 3 -like phases. Variable temperature crystallographic, electrical and magnetic studies suggest weak correlations between electrical and magnetic responses and long-range magnetic order at low temperature. Highlights: ► Multi-technique study of multiferroic hexagonal MFeO 3 . ► Phase separation into two similar hexagonal phases. ► Weak coupling of electrical and magnetic responses. ► Long-range magnetic order at low T.

  11. Structural, Electronic and Elastic Properties of Heavy Fermion YbTM2 (TM= Ir and Pt) Laves Phase Compounds

    Science.gov (United States)

    Pawar, H.; Shugani, M.; Aynyas, M.; Sanyal, S. P.

    2018-02-01

    The structural, electronic and elastic properties of YbTM2 (TM = Ir and Pt) Laves phase intermetallic compounds which crystallize in cubic (MgCu2-type) structure, have been investigated using ab-initio full potential linearized augmented plane wave (FP-LAPW) method with LDA and LDA+U approximation. The calculated ground state properties such as lattice parameter (a0), bulk modulus (B) and its pressure derivative (B‧) are in good agreement with available experimental and theoretical data. The electronic properties are analyzed from band structures and density of states. Elastic constants are predicted first time for these compounds which obey the stability criteria for cubic system.

  12. Local structure investigation of Ga and Yb dopants in Co4Sb12 skutterudites

    Science.gov (United States)

    Hu, Yanyun; Chen, Ning; Clancy, J. P.; Salvador, James R.; Kim, Chang-Yong; Shi, Xiaoya; Li, Qiang; Kim, Young-June

    2017-12-01

    We report comprehensive x-ray absorption spectroscopy studies at both the Ga K edge and Yb L2 edge to elucidate the local structure of Ga and Yb dopants in YbxGayCo4Sb12 . Our extended x-ray absorption fine structure (EXAFS) data confirm that Ga atoms occupy two crystallographic sites: one is the 24 g site replacing Sb, and the other is the 2 a site in the off-center void position. We find that the occupancy ratio of these two sites varies significantly as a function of the filling fraction of additional Yb, which exclusively occupies the 2 a on-center site. At low concentrations of Yb, Ga24 g and Ga2 a dopants coexist and they form a charge-compensated compound defect proposed by Qiu et al. [Adv. Funct. Mater. 23, 3194 (2013), 10.1002/adfm.201202571]. The Ga24 g occupancy increases gradually with increasing Yb concentration, and almost all Ga occupies the 24 g site for the highest Yb concentration studied (x =0.4 ). In addition to the local structural evidence provided by our EXAFS data, we also present x-ray absorption near-edge structure (XANES) spectra, which show a small Ga K -edge energy shift as a function of Yb concentration consistent with the change from predominantly Ga2 a to Ga24 g states. Our result suggests that the increased solubility of Yb in Yb-Ga co-doped Co4Sb12 skutterudites is due to the increased Ga24 g electron acceptor, and thus provides an important strategy to optimize the carrier concentration in partially filled skutterudites.

  13. Parameters of thermoelectric power and electronic structure of Yb-based compounds of YbM2X2(M=Fe,Co,Ni,Cu; X=Si,Ge) type

    International Nuclear Information System (INIS)

    Levin, E.M.; Kuzhel', B.S.

    1990-01-01

    Thermoelectric power of Yb-based intermetallic alloys YbM 2 Si 2 (M-Co,Ni,Cu) and YbM 2 Ge 2 (M=Fe,Co,Ni) have been investigated and found to have anomalous low-temperature peaks conditioned by intermediate Yb valency. Calculation of electronic structure parameters performed in frames of the localized Fermi-liquid model using experimental data on the thermoelectric power is in good agreement with results of YbCu 2 Si 2 band structure calculation based on the experimental value of the electronic heat capacity with regard for the (2J+1) - fold Yb 2+ degeneration

  14. Single-mode amplification in Yb-doped rod-type photonic crystal fibers for high brilliance lasers

    DEFF Research Database (Denmark)

    Poli, F.; Lægsgaard, Jesper; Passaro, D.

    2009-01-01

    This paper presents the effect of a low refractive index ring in the Yb-doped rod-type photonic crystal fibre core on the guided mode propagation and analyzed through a spatial and spectral amplifier model. The ring provides a higher differential overlap between the fundamental mode (FM...... to identify a proper ring characteristic that is width, position and refractive index. Then rod-type PCF designs have been optimized with a full-vector modal solver based on the finite-element method. Then, the amplification properties of the Yb-doped rod-type PCFs have been investigated by assuming a forward...

  15. Highly-stable monolithic femtosecond Yb-fiber laser system based on photonic crystal fibers

    DEFF Research Database (Denmark)

    Liu, Xiaomin; Lægsgaard, Jesper; Turchinovich, Dmitry

    2010-01-01

    in the oscillator cavity for dispersion balancing and nonlinear optical limiting, and another one is used for low nonlinearity final pulse recompression. The chirped-pulse amplification and recompression of the 232-fs, 45-pJ/pulse oscillator output yields a final direct fiber-end delivery of 7.3-nJ energy pulses......A self-starting, passively stabilized, monolithic all polarizationmaintaining femtosecond Yb-fiber master oscillator / power amplifier with very high operational and environmental stability is demonstrated. The system is based on the use of two different photonic crystal fibers. One is used...... of around 297 fs duration. Our laser shows exceptional stability. No Q-switched modelocking events were detected during 4-days long observation. An average fluctuation of only 7.85 · 10−4 over the mean output power was determined as a result of more than 6-hours long measurement. The laser is stable towards...

  16. Influence of Gamma-Ray Irradiation on Absorption and Fluorescent Spectra of Nd:YAG and Yb:YAG Laser Crystals

    Institute of Scientific and Technical Information of China (English)

    SUN Dun-Lu; ZHANG Qing-Li; XIAO Jing-Zhong; LUO Jian-Qiao; JIANG Hai-He; YIN Shao-Tang

    2008-01-01

    We investigate the influence of gamma-ray irradiation on the absorption and fluorescent spectra of Nd3+ : Y3Al5O12 (Nd:YAG) and Yb3+ :Y3Al5O12 (Yb:YAG) crystals grown by the Czochralski method. Two additional absorption (AA) bands induced by gamma-ray irradiation appear at 255nm and 340nm. The former is eontributed due to Fe3+ impurity, the latter is due to Fe2+ ions and F-type colour centres. The intensity of the excitation and emission spectra as well as the fluorescent lifetime of Nd:YAG crystal decrease after the irradiation of 100 Mrad gamma-ray. In contrast, the same dose irradiation does not impair the fluorescent properties of Yb: YA G crystal. These results indicate that Yb: YA G crystal possesses the advantage over Nd: YA G crystal that has better reliability for applications in harsh radiant environment.

  17. Yb:Lu{sub 2}O{sub 3} hydrothermally-grown single-crystal and ceramic absorption spectra obtained between 298 and 80 K

    Energy Technology Data Exchange (ETDEWEB)

    Moore, Cheryl A. [Snake Creek Lasers LLC, 26741 State Route 267, Friendsville, PA 18818 (United States); Department of Chemistry and Center for Optical Materials Science and Engineering Technologies, Clemson University, Clemson, SC 29634-0973 (United States); Brown, David C., E-mail: dbrown@snakecreeklasers.com [Snake Creek Lasers LLC, 26741 State Route 267, Friendsville, PA 18818 (United States); Sanjeewa, Liurukara D.; McMillen, Colin D.; Kolis, Joseph W. [Department of Chemistry and Center for Optical Materials Science and Engineering Technologies, Clemson University, Clemson, SC 29634-0973 (United States)

    2016-06-15

    The hydrothermal growth, doping, and low temperature spectral characterization of Yb doped Lu{sub 2}O{sub 3} was investigated. The absorption of the lutetia-based sesquioxide laser material Yb:Lu{sub 2}O{sub 3} at temperatures of 80, 150, 200, 250, and 298 K, in the wavelength range of 850–1100 nm are reported. Data for both single crystal and ceramic Yb:Lu{sub 2}O{sub 3} were obtained. The resulting absorption cross-section data will enable the further evaluation of Yb:Lu{sub 2}O{sub 3} as a very promising high power cryogenic laser material.

  18. Diode-pumped laser with Yb:YAG single-crystal fiber grown by the micro-pulling down technique

    Science.gov (United States)

    Sangla, D.; Aubry, N.; Didierjean, J.; Perrodin, D.; Balembois, F.; Lebbou, K.; Brenier, A.; Georges, P.; Tillement, O.; Fourmigué, J.-M.

    2009-02-01

    Laser emission obtained from an Yb:YAG single-crystal fiber directly grown by the micro-pulling down technique is demonstrated for the first time. We achieved 11.2 W of continuous wave (CW) output power at 1031 nm for 55 W of incident pump power at 940 nm. In the Q-switched regime, we obtained pulses as short as 17 ns, for an average power of 2.3 W at 2 kHz corresponding to an energy of 1.15 mJ. In both cases, the M 2 factor was 2.5. This single-crystal fiber showed performance similar to a standard rod elaborated by the Czochralski method. The potential of Yb3+-doped single-crystal fibers is presented for scalable high-average and high-peak-power laser systems.

  19. Crystal growth by Bridgman and Czochralski method of the ferromagnetic quantum critical material YbNi4P2

    Science.gov (United States)

    Kliemt, K.; Krellner, C.

    2016-09-01

    The tetragonal YbNi4P2 is one of the rare examples of compounds that allow the investigation of a ferromagnetic quantum critical point. We report in detail on two different methods which have been used to grow YbNi4P2 single crystals from a self-flux. The first, a modified Bridgman method, using a closed crucible system yields needle-shaped single crystals oriented along the [001]-direction. The second method, the Czochralski growth from a levitating melt, yields large single crystals which can be cut in any desired orientation. With this crucible-free method, samples without flux inclusions and a resistivity ratio at 1.8 K of RR1.8K = 17 have been grown.

  20. Effects of Er{sup 3+} and Yb{sup 3+} doping on structural and non-linear optical properties of LiNaSO{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Palmero, I.C. [Departamento de Fisica Basica, Electronica y Sistemas, Universidad de La Laguna, E-38200, San Cristobal de la Laguna, Santa Cruz de Tenerife (Spain); Gonzalez-Silgo, C. [Departamento de Fisica Fundamental II, Electronica y Sistemas, Universidad de La Laguna, E-38200, San Cristobal de la Laguna, Santa Cruz de Tenerife (Spain); Torres, M.E. [Departamento de Fisica Basica, Electronica y Sistemas, Universidad de La Laguna, E-38200, San Cristobal de la Laguna, Santa Cruz de Tenerife (Spain); Marrero-Lopez, D. [Departamento de Quimica Inorganica, Electronica y Sistemas, Universidad de La Laguna, E-38200, San Cristobal de la Laguna, Santa Cruz de Tenerife (Spain); Rivera-Lopez, Fernando [Departamento de Fisica Fundamental y Experimental, Electronica y Sistemas, Universidad de La Laguna, E-38200, San Cristobal de la Laguna, Santa Cruz de Tenerife (Spain)], E-mail: frivera@ull.es; Haro-Gonzalez, P. [Departamento de Fisica Fundamental y Experimental, Electronica y Sistemas, Universidad de La Laguna, E-38200, San Cristobal de la Laguna, Santa Cruz de Tenerife (Spain); Solans, X. [Departament de Cristallografia, Universitat de Barcelona, E-08028, Barcelona (Spain)

    2008-05-15

    We have characterized LiNaSO{sub 4} crystals doped with rare earth (RE) (Er{sup 3+} and Yb{sup 3+}) to give new insights about their structural properties relations. The samples were analyzed by X-ray single crystal diffraction and differential thermal analysis. The non-centrosymmetry was confirmed second-harmonic generation. Inductively coupled plasma (ICP) and emission experiments confirmed the nominal concentrations of the REs. Crystallographic data and two empirical models were employed to understand the structural modifications by substitution of the Na site which reduces, monotonically, the non-linear optical coefficients and the temperature of the phase transition in these crystals.

  1. Polarized spectra calculation and continuous wave laser operation of Yb-doped disordered Ca3La2(BO3)4 crystal

    Science.gov (United States)

    Wang, Yeqing; Chen, Aixi; You, Zhenyu; Tu, Chaoyang

    2015-12-01

    A notable disorder crystal Yb:Ca3La2(BO3)4 crystal with Yb3+ ion doping concentration of 10 at.% was grown by the Czochralski method. The polarized absorption, polarized emission, and polarized gain cross sections were systematically calculated. The laser operations were investigated with Yb:Ca3La2(BO3)4 crystals cut along the a, b, and c crystallographic axes. The highest output power of 3.88 W was obtained by using the b-cut Yb:Ca3La2(BO3)4 crystal, with a slope efficiency of 62%. Additionally, it was confirmed that the output laser spectra were largely dependent on the output coupler.

  2. Polarized spectra calculation and continuous wave laser operation of Yb-doped disordered Ca3La2(BO3)4 crystal

    International Nuclear Information System (INIS)

    Wang, Yeqing; Chen, Aixi; You, Zhenyu; Tu, Chaoyang

    2015-01-01

    A notable disorder crystal Yb:Ca 3 La 2 (BO 3 ) 4 crystal with Yb 3+ ion doping concentration of 10 at.% was grown by the Czochralski method. The polarized absorption, polarized emission, and polarized gain cross sections were systematically calculated. The laser operations were investigated with Yb:Ca 3 La 2 (BO 3 ) 4 crystals cut along the a, b, and c crystallographic axes. The highest output power of 3.88 W was obtained by using the b-cut Yb:Ca 3 La 2 (BO 3 ) 4 crystal, with a slope efficiency of 62%. Additionally, it was confirmed that the output laser spectra were largely dependent on the output coupler. (paper)

  3. Structure-Dependent Spectroscopic Properties of Yb3+-Doped Phosphosilicate Glasses Modified by SiO2

    Directory of Open Access Journals (Sweden)

    Ling Wang

    2017-02-01

    Full Text Available Yb3+-doped phosphate glasses containing different amounts of SiO2 were successfully synthesized by the conventional melt-quenching method. The influence mechanism of SiO2 on the structural and spectroscopic properties was investigated systematically using the micro-Raman technique. It was worth noting that the glass with 26.7 mol % SiO2 possessed the longest fluorescence lifetime (1.51 ms, the highest gain coefficient (1.10 ms·pm2, the maximum Stark splitting manifold of 2F7/2 level (781 cm−1, and the largest scalar crystal-field NJ and Yb3+ asymmetry degree. Micro-Raman spectra revealed that introducing SiO2 promoted the formation of P=O linkages, but broke the P=O linkages when the SiO2 content was greater than 26.7 mol %. Based on the previous 29Si MAS NMR experimental results, these findings further demonstrated that the formation of [SiO6] may significantly affect the formation of P=O linkages, and thus influences the spectroscopic properties of the glass. These results indicate that phosphosilicate glasses may have potential applications as a Yb3+-doped gain medium for solid-state lasers and optical fiber amplifiers.

  4. Structure-Dependent Spectroscopic Properties of Yb3+-Doped Phosphosilicate Glasses Modified by SiO2

    Science.gov (United States)

    Wang, Ling; Zeng, Huidan; Yang, Bin; Ye, Feng; Chen, Jianding; Chen, Guorong; Smith, Andew T.; Sun, Luyi

    2017-01-01

    Yb3+-doped phosphate glasses containing different amounts of SiO2 were successfully synthesized by the conventional melt-quenching method. The influence mechanism of SiO2 on the structural and spectroscopic properties was investigated systematically using the micro-Raman technique. It was worth noting that the glass with 26.7 mol % SiO2 possessed the longest fluorescence lifetime (1.51 ms), the highest gain coefficient (1.10 ms·pm2), the maximum Stark splitting manifold of 2F7/2 level (781 cm−1), and the largest scalar crystal-field NJ and Yb3+ asymmetry degree. Micro-Raman spectra revealed that introducing SiO2 promoted the formation of P=O linkages, but broke the P=O linkages when the SiO2 content was greater than 26.7 mol %. Based on the previous 29Si MAS NMR experimental results, these findings further demonstrated that the formation of [SiO6] may significantly affect the formation of P=O linkages, and thus influences the spectroscopic properties of the glass. These results indicate that phosphosilicate glasses may have potential applications as a Yb3+-doped gain medium for solid-state lasers and optical fiber amplifiers. PMID:28772601

  5. Quasi-three-level thin-disk laser at 1024 nm based on diode-pumped Yb:YAG crystal

    International Nuclear Information System (INIS)

    Wang, A G; Li, Y L; Fu, X H

    2011-01-01

    We present for the first time, to the best of our knowledge, a Yb:YAG laser operating in a continuous wave (CW) on the quasi-three-level laser at 1024 nm, based on the 2 F 5/2 – 2 F 7/2 transition, generally used for a 1030 nm emission. The use of a pump module with 16 passes through the crystal allowed the realization of a Yb:YAG thin-disk laser with 370 mW of CW output power at 1024 nm. Moreover, intracavity second-harmonic generation (SHG) has also been achieved with a power of 45 mW at 512 nm by using a LiB 3 O 5 (LBO) nonlinear crystal

  6. 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.

  7. Effect of Pressure on Valence and Structural Properties of YbFe2Ge2 Heavy Fermion Compound A Combined Inelastic X-ray Spectroscopy, X-ray Diffraction, and Theoretical Investigation

    Energy Technology Data Exchange (ETDEWEB)

    Kumar, Ravhi S.; Svane, Axel; Vaitheeswaran; #8741; , Ganapathy; Kanchana, Venkatakrishnan; Antonio, Daniel; Cornelius, Andrew L.; Bauer, Eric D.; Xiao, Yuming; Chow, Paul (Aarhus); (CIW); (Hyderabad - India); (IIT-India); (LANL); (UNLV)

    2016-06-03

    The crystal structure and the Yb valence of the YbFe2Ge2 heavy fermion compound was measured at room temperature and under high pressures using high-pressure powder X-ray diffraction and X-ray absorption spectroscopy via both partial fluorescence yield and resonant inelastic X-ray emission techniques. Furthermore, the measurements are complemented by first-principles density functional theoretical calculations using the self-interaction corrected local spin density approximation investigating in particular the magnetic structure and the Yb valence. While the ThCr2Si2-type tetragonal (I4/mmm) structure is stable up to 53 GPa, the X-ray emission results show an increase of the Yb valence from v = 2.72(2) at ambient pressure to v = 2.93(3) at ~9 GPa, where at low temperature a pressure-induced quantum critical state was reported.

  8. Growth and continuous-wave laser operation of disordered crystals of Yb3+:NaLa(WO4)2 and Yb3+:NaLa(MoO4)2

    International Nuclear Information System (INIS)

    Liu, J.; Rico, M.; Griebner, U.; Petrov, V.; Cano-Torres, J.M.; Cascales, C.; Esteban-Betegon, F.; Serrano, M.D.; Volkov, V.; Zaldo, C.

    2005-01-01

    Single crystals of disordered NaLa(WO 4 ) 2 and NaLa(MoO 4 ) 2 doped with Yb 3+ are grown by the Czochralski method from the melt. Continuous-wave laser operation with Ti:sapphire laser pumping is demonstrated at room temperature without special cooling. Tunability from 1017 to 1057 nm and from 1015 to 1053 nm is achieved for Yb:NaLa(WO 4 ) 2 and Yb:NaLa(MoO 4 ) 2 , respectively. A maximum output power of 205 mW is obtained with Yb:NaLa(WO 4 ) 2 . (copyright 2005 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  9. Substitution studies of Mn and Fe in Ln{sub 6}W{sub 4}Al{sub 43} (Ln=Gd, Yb) and the structure of Yb{sub 6}Ti{sub 4}Al{sub 43}

    Energy Technology Data Exchange (ETDEWEB)

    Treadwell, LaRico J.; Watkins-Curry, Pilanda [Department of Chemistry, Louisiana State University, Baton Rouge, LA 70803 (United States); Department of Chemistry, University of Texas at Dallas, Richardson, TX 75080 (United States); McAlpin, Jacob D. [Department of Chemistry, Louisiana State University, Baton Rouge, LA 70803 (United States); Prestigiacomo, Joseph; Stadler, Shane [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, LA 70803 (United States); Chan, Julia Y., E-mail: Julia.Chan@utdallas.edu [Department of Chemistry, Louisiana State University, Baton Rouge, LA 70803 (United States); Department of Chemistry, University of Texas at Dallas, Richardson, TX 75080 (United States)

    2014-02-15

    The synthesis and characterization of Mn- and Fe-substituted Ln{sub 6}W{sub 4}Al{sub 43} (Ln=Gd, Yb) and Yb{sub 6}Ti{sub 4}Al{sub 43} are reported. The compounds adopt the Ho{sub 6}Mo{sub 4}Al{sub 43} structure type with lattice parameters of a∼11 Å and c∼17.8 Å with structural site preferences for Mn and Fe. The magnetization of Yb{sub 6}W{sub 4}Al{sub 43} is sensitive to Mn and Fe doping, which is evident by an increase in the field dependent magnetization. Gd{sub 6}W{sub 4}Al{sub 43}, Gd{sub 6}W{sub 4}Al{sub 42.31(11)}Mn{sub 0.69(11)}, and Gd{sub 6}W{sub 4}Al{sub 41.69(12)}Fe{sub 1.30(12)} order antiferromagnetically in the ab- and c-directions at 15, 14, and 13 K, respectively, with positive Weiss constants, suggesting the presence of ferromagnetic exchange interactions. Anisotropic magnetization data of Gd{sub 6}W{sub 4}Al{sub 43−y}T{sub y} (T=Mn, Fe) analogs are discussed. - Graphical abstract: The magnetic susceptibility of Ln{sub 6}W{sub 4−x}Al{sub 43−y}T{sub x+y} (Ln = Gd, Yb; T= Mn, Fe). Display Omitted - Highlights: • Single crystals of Ln{sub 6}W{sub 4−x}Al{sub 43−y}T{sub x+y} were grown with Al-flux. • Anisotropic magnetic behavior were determined on single crystals. • Gd{sub 6}W{sub 4−x}Al{sub 43−y}T{sub x+y} (T=Mn, Fe) analogs order antiferromagnetically.

  10. Two-wavelength, passive self-injection-controlled operation of diode-pumped cw Yb-doped crystal lasers.

    Science.gov (United States)

    Louyer, Yann; Wallerand, Jean-Pierre; Himbert, Marc; Deneva, Margarita; Nenchev, Marin

    2003-09-20

    We demonstrate and investigate a peculiar mode of cw Yb3+-doped crystal laser operation when two emissions, at two independently tunable wavelengths, are simultaneously produced. Both emissions are generated from a single pumped volume and take place in either a single beam or spatially separated beams. The laser employs original two-channel cavities that use a passive self-injection-locking (PSIL) control to reduce intracavity loss. The advantages of the application of the PSIL technique and some limitations are shown. The conditions for two-wavelength multimode operation of the cw quasi-three-level diode-pumped Yb3+ lasers and the peculiarity of such an operation are carried out both theoretically and experimentally. The results reported are based on the example of a Yb3+:GGG laser but similar results are also obtained with a Yb3+:YAG laser. The laser operates in the 1023-1033-nm (1030-1040-nm) range with a total output power of 0.4 W. A two-wavelength, single longitudinal mode generation is also obtained.

  11. Electronic structure of YbNiX{sub 3} (X =Si, Ge) studied by hard X-ray photoemission spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Sato, Hitoshi; Shimada, Kenya; Namatame, Hirofumi [Hiroshima Synchrotron Radiation Center, Hiroshima University, Kagamiyama 2-313, Higashi-Hiroshima 739-0046 (Japan); Utsumi, Yuki [Max-Planck Institute for Chemical Physics of Solids, 01187 Dresden (Germany); Kodama, Junichi; Nagata, Heisuke [Graduate School of Science, Hiroshima University, Kagamiyama 1-3-1, Higashi-Hiroshima 739-8526 (Japan); Avila, Marcos A.; Ribeiro, Raquel A. [Centro de Ciencias Naturais e Humanas, Universidade Federal do ABC, Santo Andre - SP, 09210-580 (Brazil); Umeo, Kazunori [Cryogenics and Instrumental Analysis Division, N-BARD, Hiroshima University, Higashi-Hiroshima 739-8526 (Japan); Takabatake, Toshiro [Department of Quantum Matter, AdSM, Hiroshima University, Higashi-Hiroshima 739-8530 (Japan); Institute for Advanced Materials Research, Hiroshima University, Higashi-Hiroshima 739-8530 (Japan); Mimura, Kojiro; Motonami, Satoru; Anzai, Hiroaki [Graduate School of Engineering, Osaka Prefecture University, Sakai 599-8531 (Japan); Ueda, Shigenori [Synchrotron X-ray Station at SPring-8, National Institute for Materials Science, Hyogo 679-5148 (Japan); Taniguchi, Masaki [Hiroshima Synchrotron Radiation Center, Hiroshima University, Kagamiyama 2-313, Higashi-Hiroshima 739-0046 (Japan); Graduate School of Science, Hiroshima University, Kagamiyama 1-3-1, Higashi-Hiroshima 739-8526 (Japan)

    2015-06-15

    lectronic structure of the Kondo lattices YbNiX{sub 3} (X =Si, Ge) has been investigated by means of hard x-ray photoemission spectroscopy (HAXPES) with hν = 5.95 keV. From the Yb 3d HAXPES spectra, the Yb valence in YbNiSi{sub 3} is estimated to be ∝ 2.92, which is almost temperature-independent. On the other hand, the valence in YbNiGe{sub 3} is estimated to be 2.48 at 300 K, showing significant valence fluctuation, and gradually decreases to 2.41 at 20 K on cooling. The Ni 2p{sub 3/2} and Yb{sup 3+} 4f peaks exhibit opposite energy shifts amounting to ∝ 0.6 eV between YbNiSi{sub 3} and YbNiGe{sub 3}. We propose a simple model for the electronic structure of YbNiX{sub 3} based on the HAXPES results. (copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  12. Filament-induced luminescence and supercontinuum generation in undoped, Yb-doped, and Nd-doped YAG crystals

    Science.gov (United States)

    Kudarauskas, D.; Tamošauskas, G.; Vengris, M.; Dubietis, A.

    2018-01-01

    We present a comparative spectral study of filament-induced luminescence and supercontinuum generation in undoped, Yb-doped, and Nd-doped YAG crystals. We show that supercontinuum spectra generated by femtosecond filamentation in undoped and doped YAG crystals are essentially identical in terms of spectral extent. On the other hand, undoped and doped YAG crystals exhibit remarkably different filament-induced luminescence spectra whose qualitative features are independent of the excitation wavelength and provide information on the energy deposition to embedded dopants, impurities, and the crystal lattice itself. Our findings suggest that filament-induced luminescence may serve as a simple and non-destructive tool for spectroscopic studies in various transparent dielectric media.

  13. Radio metal (169Yb) uptake in normal and tumour cells in vitro. Influence of metabolic cell activity and complex structure

    International Nuclear Information System (INIS)

    Franke, W.G.; Kampf, G.

    1996-01-01

    Trivalent radio metal tracers have been used for tumour imaging and metastatic pain palliation. For better understanding their tumour accumulation, basic model studies of uptake of different 169 Yb complexes into cultured normal and tumour cells were performed. Whereas the uptake of 169 Yb citrate is strongly dependent on the metabolic activity and is not tumour-cell pacific, the uptake of 169 Yb complexed with amino carbonic acid (NTA, EDTA, DTPA) does not correlate to the metabolic activities. These complexes are taken up to a greater amount by the tumour cells (by a factor of about 2). Uptake of both complex types leads to a stable association to cellular compounds, 169 Yb is not releasable by the strong complexing agent DTPA. Protein binding of the 169 Yb complexes shows great influence on their cellular uptake. The bound proportion is no more available,for cellular uptake. The results indicate that i 0 uptake of 169 Yb citrate is an active cellular transport process which i not tumor-specific, ii) the 169 Yb amino carbonic acid complexes show a weak favouring by the tumour cells, iii) different from earlier acceptions the Yb complexes studied are not taken up by the cells in protein-bound form. The structure of the Yb complex is decisive for its protein binding and cellular uptake. (author). 13 refs., 6 figs

  14. Energy transfer and visible-infrared quantum cutting photoluminescence modification in Tm-Yb codoped YPO(4) inverse opal photonic crystals.

    Science.gov (United States)

    Wang, Siqin; Qiu, Jianbei; Wang, Qi; Zhou, Dacheng; Yang, Zhengwen

    2015-08-01

    YPO4:  Tm, Yb inverse opal photonic crystals were successfully synthesized by the colloidal crystal templates method, and the visible-infrared quantum cutting (QC) photoluminescence properties of YPO4:  Tm, Yb inverse opal photonic crystals were investigated. We obtained tetragonal phase YPO4 in all the samples when the samples sintered at 950°C for 5 h. The visible emission intensity of Tm3+ decreased significantly when the photonic bandgap was located at 650 nm under 480 nm excitation. On the contrary, the QC emission intensity of Yb3+ was enhanced as compared with the no photonic bandgap sample. When the photonic bandgap was located at 480 nm, the Yb3+ and Tm3+ light-emitting intensity weakened at the same time. We demonstrated that the energy transfer between Tm3+ and Yb3+ is enhanced by the suppression of the red emission of Tm3+. Additionally, the mechanisms for the influence of the photonic bandgap on the energy transfer process of the Tm3+, Yb3+ codoped YPO4 inverse opal are discussed.

  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. Spatially selective Er/Yb-doped CaF{sub 2} crystal formation by CO{sub 2} laser exposure

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Dong-Seon; Lee, Jin-Ho; Lim, Ki-Soo, E-mail: kslim@chungbuk.ac.kr

    2014-10-30

    Highlights: • Oxyfluoride glass–ceramics containing CaF{sub 2} nanocrystals doped with Er{sup 3+} and Yb{sup 3+} ions were formed on the glass surface by CO{sub 2} laser and a heat gun exposure. • Most of Er and Yb ions were distributed inside CaF{sub 2} nanocrystals and fluorine loss was observed in the EDS element maps. • IR-to-VIS upconversion emission efficiency of laser annealed glass ceramics was much increased and compared with that of the furnace-annealed glass ceramics. • Distributed volume of the glass ceramics were estimated by a confocal fluorescence microscope imaging. - Abstract: We report the glass–ceramic precipitation on the oxyfluoride glass surface by spatially selective annealing with a CO{sub 2} laser and a heat gun exposure. X-ray diffraction analysis showed the formation of major CaF{sub 2} and miner Ca{sub 2}SiO{sub 4} nanoparticles. We observed ∼100 nm nanoparticle aggregation by tunneling electron microscopy and element distribution in glass and crystal phases. Spatial distribution of glass ceramics near the glass surface was probed by confocal fluorescence microscope by using much enhanced emission from the Er ions in the laser-treated area. Strong emissions at 365 nm excitation and visible up-conversion emissions at 980 nm excitation also indicated well incorporation of Er and Yb ions into a crystalline environment.

  17. Spatially selective Er/Yb-doped CaF{sub 2} crystal formation by CO{sub 2} laser exposure

    Energy Technology Data Exchange (ETDEWEB)

    Kim, Dong-Seon; Lee, Jin-Ho; Lim, Ki-Soo, E-mail: kslim@chungbuk.ac.kr

    2015-04-15

    Highlights: • Oxyfluoride glass–ceramics containing CaF{sub 2} nanocrystals doped with Er{sup 3+} and Yb{sup 3+} ions were formed on the glass surface by CO{sub 2} laser and a heat gun exposure. • Most of Er and Yb ions were distributed inside CaF{sub 2} nanocrystals and fluorine loss was observed in the EDS element maps. • IR-to-VIS upconversion emission efficiency of laser annealed glass ceramics was much increased and compared with that of the furnace-annealed glass ceramics. • Distributed volume of the glass ceramics were estimated by a confocal fluorescence microscope imaging. - Abstract: We report the glass–ceramic precipitation on the oxyfluoride glass surface by spatially selective annealing with a CO{sub 2} laser and a heat gun exposure. X-ray diffraction analysis showed the formation of major CaF{sub 2} and miner Ca{sub 2}SiO{sub 4} nanoparticles. We observed ∼100 nm nanoparticle aggregation by tunneling electron microscopy and element distribution in glass and crystal phases. Spatial distribution of glass ceramics near the glass surface was probed by confocal fluorescence microscope by using much enhanced emission from the Er ions in the laser-treated area. Strong emissions at 365 nm excitation and visible up-conversion emissions at 980 nm excitation also indicated well incorporation of Er and Yb ions into a crystalline environment.

  18. Spatially selective Er/Yb-doped CaF2 crystal formation by CO2 laser exposure

    International Nuclear Information System (INIS)

    Kim, Dong-Seon; Lee, Jin-Ho; Lim, Ki-Soo

    2014-01-01

    Highlights: • Oxyfluoride glass–ceramics containing CaF 2 nanocrystals doped with Er 3+ and Yb 3+ ions were formed on the glass surface by CO 2 laser and a heat gun exposure. • Most of Er and Yb ions were distributed inside CaF 2 nanocrystals and fluorine loss was observed in the EDS element maps. • IR-to-VIS upconversion emission efficiency of laser annealed glass ceramics was much increased and compared with that of the furnace-annealed glass ceramics. • Distributed volume of the glass ceramics were estimated by a confocal fluorescence microscope imaging. - Abstract: We report the glass–ceramic precipitation on the oxyfluoride glass surface by spatially selective annealing with a CO 2 laser and a heat gun exposure. X-ray diffraction analysis showed the formation of major CaF 2 and miner Ca 2 SiO 4 nanoparticles. We observed ∼100 nm nanoparticle aggregation by tunneling electron microscopy and element distribution in glass and crystal phases. Spatial distribution of glass ceramics near the glass surface was probed by confocal fluorescence microscope by using much enhanced emission from the Er ions in the laser-treated area. Strong emissions at 365 nm excitation and visible up-conversion emissions at 980 nm excitation also indicated well incorporation of Er and Yb ions into a crystalline environment

  19. Spatially selective Er/Yb-doped CaF2 crystal formation by CO2 laser exposure

    International Nuclear Information System (INIS)

    Kim, Dong-Seon; Lee, Jin-Ho; Lim, Ki-Soo

    2015-01-01

    Highlights: • Oxyfluoride glass–ceramics containing CaF 2 nanocrystals doped with Er 3+ and Yb 3+ ions were formed on the glass surface by CO 2 laser and a heat gun exposure. • Most of Er and Yb ions were distributed inside CaF 2 nanocrystals and fluorine loss was observed in the EDS element maps. • IR-to-VIS upconversion emission efficiency of laser annealed glass ceramics was much increased and compared with that of the furnace-annealed glass ceramics. • Distributed volume of the glass ceramics were estimated by a confocal fluorescence microscope imaging. - Abstract: We report the glass–ceramic precipitation on the oxyfluoride glass surface by spatially selective annealing with a CO 2 laser and a heat gun exposure. X-ray diffraction analysis showed the formation of major CaF 2 and miner Ca 2 SiO 4 nanoparticles. We observed ∼100 nm nanoparticle aggregation by tunneling electron microscopy and element distribution in glass and crystal phases. Spatial distribution of glass ceramics near the glass surface was probed by confocal fluorescence microscope by using much enhanced emission from the Er ions in the laser-treated area. Strong emissions at 365 nm excitation and visible up-conversion emissions at 980 nm excitation also indicated well incorporation of Er and Yb ions into a crystalline environment

  20. Crystallization kinetics and spectroscopic investigations on Tb3+ and Yb3+ codoped glass ceramics containing CaF2 nanocrystals

    International Nuclear Information System (INIS)

    Huang Lihui; Qin Guanshi; Arai, Yusuke; Jose, Rajan; Suzuki, Takenobu; Ohishi, Yasutake; Yamashita, Tatsuya; Akimoto, Yusuke

    2007-01-01

    Transparent Tb 3+ and Yb 3+ codoped oxyfluoride glass ceramics containing CaF 2 nanocrystals were prepared by melt quenching and subsequent heat treatment. Crystallization kinetics of CaF 2 nanocrystals was investigated by differential scanning calorimetric method. The average apparent activation energy E a of the crystallization was ∼498 kJ/mol. Moreover, the value of the Avrami exponent n was 1.01. These results suggest that the crystallization mechanism of CaF 2 is a diffusion controlled growth process of needles and plates of finite long dimensions. X-ray diffraction patterns and transmission electron microscopy image confirmed the CaF 2 nanocrystals in the glass ceramic. Ultraviolet (UV) and visible emission spectra of the as-made glass and the glass ceramic with an excitation of a 974 nm laser diode were recorded at room temperature. An intense UV emission at 381 nm was observed in the glass ceramic. The origin of the enhancement of the emission at 381 nm was investigated using spectroscopic technique and Judd-Ofelt analysis. The enhancement of the emission at 381 nm could be attributed to the change of the ligand field of Tb 3+ ions due to the incorporation of some Tb 3+ and Yb 3+ ions into CaF 2 nanocrystals in the glass ceramic

  1. Two-step photoconductivity in LiY x Lu1 - x F4:Ce,Yb crystals

    Science.gov (United States)

    Nurtdinova, L. A.; Korableva, S. L.; Leontiev, A. V.

    2016-10-01

    Photoconductivity of LiY x Lu1- x F4:Ce,Yb ( x = 0-1) crystals is measured under one- and two-step excitation. It is established that the photoconductivity is due to intra-center transitions from excited states of Ce3+ ions. The position of the ground 4 f-state of Ce3+ ion relative to the bottom of the conduction band is determined. The choice of pumping conditions to obtain the lasing on the 5 d-4 f transitions of trivalent cerium in these active media is substantiated.

  2. Structural and optical properties of novel surfactant-coated Yb-TiO2 nanoparticles

    International Nuclear Information System (INIS)

    Calandra, P.; Lombardo, D.; Pistone, A.; Turco Liveri, V.; Trusso, S.

    2011-01-01

    In this paper a novel hybrid approach to synthesise composite nanoparticles is presented. It is based on the laser ablation of a bulk target (Yb) immersed in a reversed micellar solution which contains nanoparticles of a different host material (TiO 2 nanoparticles) previously synthesised by chemical method. This approach thus exploits the advantages of the chemical synthesis through reversed micellar solution (size control, nanoparticle stabilisation), and of the laser ablation (“clean” synthesis, no side reactions). Central role is played by the microscopic processes controlling the deposition of the ablated Yb atoms onto the surface of TiO 2 nanoparticles which actually behave as nucleation seeds. The structural features of the resulting Yb-TiO 2 composite nanoparticles have been studied by Transmission Electron Microscopy, whereas their peculiar optical properties have been explored by UV–Vis spectroscopy and steady-state fluorescence. Results consistently show the formation of Yb and TiO 2 glued nanodomains to form nearly spherical and non-interacting nanoparticles with enhanced photophysical properties.

  3. Laser-cooling effects in few-ion clouds of Yb[sup +

    Energy Technology Data Exchange (ETDEWEB)

    Edwards, C.S. (National Physical Lab., Teddington (United Kingdom)); Gill, P. (National Physical Lab., Teddington (United Kingdom)); Klein, H.A. (National Physical Lab., Teddington (United Kingdom)); Levick, A.P. (National Physical Lab., Teddington (United Kingdom)); Rowley, W.R.C. (National Physical Lab., Teddington (United Kingdom))

    1994-08-01

    We report some laser-cooling effects in a few [sup 172]Yb[sup +] ions held in a Paul trap. Pronounced cloud-to-crystal phase transitions have been observed as discontinuities in the Yb[sup +] fluorescence spectrum of the 369 nm cooling transition. The first reported two-dimensional images of Yb[sup +] clouds with evidence of crystal structure have been recorded using a photon-counting position-sensitive detector. An ion temperature of 100 mK has been estimated from the size of a single ion image. Stepwise cooling of a re-heated, few-ion Yb[sup +] cloud was also observed. (orig.)

  4. Laser-cooling effects in few-ion clouds of Yb+

    International Nuclear Information System (INIS)

    Edwards, C.S.; Gill, P.; Klein, H.A.; Levick, A.P.; Rowley, W.R.C.

    1994-01-01

    We report some laser-cooling effects in a few 172 Yb + ions held in a Paul trap. Pronounced cloud-to-crystal phase transitions have been observed as discontinuities in the Yb + fluorescence spectrum of the 369 nm cooling transition. The first reported two-dimensional images of Yb + clouds with evidence of crystal structure have been recorded using a photon-counting position-sensitive detector. An ion temperature of 100 mK has been estimated from the size of a single ion image. Stepwise cooling of a re-heated, few-ion Yb + cloud was also observed. (orig.)

  5. Growth, thermal and spectral characteristics of Yb{sup 3+}:Sr{sub 6}YSc(BO{sub 3}){sub 6} crystal

    Energy Technology Data Exchange (ETDEWEB)

    Yuan, Feifei [Key Laboratory of Optoelectronic Materials Chemistry and Physics, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002 (China); University of Chinese Academy of Sciences, Beijing 100049 (China); Zhang, Lizhen; Huang, Yisheng; Sun, Shijia [Key Laboratory of Optoelectronic Materials Chemistry and Physics, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002 (China); Lin, Zhoubin, E-mail: lzb@fjirsm.ac.cn [Key Laboratory of Optoelectronic Materials Chemistry and Physics, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002 (China); Wang, Guofu [Key Laboratory of Optoelectronic Materials Chemistry and Physics, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002 (China)

    2014-09-15

    Highlights: • A new crystal of Yb{sup 3+}:Sr{sub 6}YSc(BO{sub 3}){sub 6} was grown successfully from a Li{sub 6}B{sub 4}O{sub 9} flux. • Yb{sup 3+}:Sr{sub 6}YSc(BO{sub 3}){sub 6} crystal has good thermal, mechanical and spectral properties. • Yb{sup 3+}:Sr{sub 6}YSc(BO{sub 3}){sub 6} has long fluorescence lifetime, broad absorption and emission bands. - Abstract: A crystal of Yb{sup 3+}:Sr{sub 6}YSc(BO{sub 3}){sub 6} was grown successfully from Li{sub 6}B{sub 4}O{sub 9} flux by the top-seeded solution growth method. The crystal's thermal, mechanical and spectral characteristics were investigated in detail. It possesses small thermal expansion coefficients, moderate thermal conductivities, and large hardness. The crystal has a strong absorption band at 967 nm with a full width at half-maximum of about 3.4 nm. The crystal has a broad emission band at 1016 nm with the full width at half-maximum of about 64 nm. The emission cross sections were calculated by reciprocity method and Füchtbauer-Ladenburg formula. The fluorescence lifetime is 5.98 ms. The results reveal that Yb{sup 3+}:Sr{sub 6}YSc(BO{sub 3}){sub 6} crystal is a new promising tunable and ultrashort pulse laser crystal.

  6. Up-conversion mechanisms in Er{sup 3+} doped YbAG crystals

    Energy Technology Data Exchange (ETDEWEB)

    Kaczkan, Marcin; Borowska, Maja [Institute of Microelectronics and Optoelectronics PW, Warsaw (Poland); Malinowski, Michal [Institute of Microelectronics and Optoelectronics PW, Warsaw (Poland); Institute of Electronic Materials Technology, Warsaw (Poland); Lukasiewicz, Tadeusz; Kolodziejak, Katarzyna [Institute of Electronic Materials Technology, Warsaw (Poland)

    2009-07-15

    Up-conversion phenomena leading to the red, green and violet emissions in erbium doped ytterbium-aluminum garnet (YbAG) are investigated. Absorption and emission spectra and luminescence dynamics from various excited states of YbAG:Er{sup 3+} were registered. The low temperature absorption spectra were used to determine Stark levels energies of Er{sup 3+} ion in the investigated host. Emissions from the high lying excited states {sup 2}G{sub 9/2}, {sup 4}S{sub 3/2} and {sup 4}F{sub 9/2} of Er{sup 3+} were characterized under pulsed multi-photon IR excitation in the region of wavelength corresponding to the strong {sup 2}F{sub 7/2} {yields} {sup 2}F{sub 5/2} absorption transition of Yb{sup 3+} ions. Using the rate equations formalism the dynamics of the observed emissions were modeled. From the comparison of the measured and calculated decays the energy transfer rates between Yb{sup 3+} and Er{sup 3+} ions were evaluated. (copyright 2009 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim) (orig.)

  7. Tuning crystal field symmetry of hexagonal NaY0.92Yb0.05Er0.03F4 by Ti4+ codoping for high-performance upconversion

    International Nuclear Information System (INIS)

    Yu, Han; Huang, Qingming; Ma, En; Zhang, Xinqi; Yu, Jianchang

    2014-01-01

    Highlights: • Upconversion emission of Er 3+ was obviously enhanced by Ti 4+ codoped in NaYF 4 . • The upconversion luminescence lifetime was also obviously prolonged. • Na + could be induced to occupy Y 3+ sites if Ti 4+ was codoped with appropriate concentration. • The crystal field asymmetry was enhanced for better upconversion performance. • Crystal growth was prevented and small-sized NaYF 4 were obtained. - Abstract: 378 nm, 408 nm and 521 nm upconversion emissions of Er 3+ ions were obviously enhanced by Ti 4+ codoped with Yb 3+ /Er 3+ in hexagonal NaYF 4 , and the corresponding upconversion luminescence lifetimes were also prolonged, especially for 378 nm and 408 nm emissions. X-ray powder diffraction, field emission scanning electron microscope, transmission electron microscope, X-ray photoelectron spectroscopy and upconversion emission spectra were employed to explore the relationships of the structure and properties. From these characterizations we made a novel discovery that Na + could be induced to occupy Y 3+ sites for establishing valence balance of the system if Ti 4+ ions were codoped with appropriate concentration. As a result the crystal field asymmetry of NaY 0.92 Yb 0.05 Er 0.03 F 4 was enhanced and then its upconversion properties were improved because the hypersensitive electron transition of Yb 3+ /Er 3+ ions was promoted greatly. At the same time, the crystal sizes of the codoped NaYF 4 became smaller because the crystal growth was prevented by more negative charges gathering at the crystal surface. This study provides an exploration of the relationship among impurity doping, structural changes and upconversion performance, which may be useful for design and synthesis of high-performance upconversion codoping materials

  8. One-pot synthesis of hollow structured upconversion luminescent β-NaYF4:Yb0.2Er0.02 nanoparticles

    International Nuclear Information System (INIS)

    Wu, Qinglong; Pei, Jianfeng; De, Gejihu

    2014-01-01

    Monodisperse, uniform, and hollow structured hexagonal sodium yttrium fluoride nanoparticles co-doped with Yb 3+ and Er 3+ (NaYF 4 :Yb 3+ , Er 3+ ) were successfully prepared by a facile one-pot thermal decomposition route. The crystal structure, morphology and upconversion spectra of the sample were investigated using X-ray powder diffractometer, transmission electron microscope, and fluorescence spectrophotometer with an external 980 nm single-wavelength diode laser. The synthesized nanoparticles were easily dispersed in nonpolar solvents, showed an extremely narrow particle distribution, and were determined to have a diameter about (14.3)±(1.1) nm. Moreover, the nanoparticles were dispersed in water via modification of the capping oleic acid ligand by HCl. To the synthesis of such monidisperse, water-soluble, hollow structured lanthanide-doped upconversion nanoparticles may lead to potential applications in drug delivery and bioimaging. - Highlights: • Hollow structured hexagonal NaYF 4 :Yb 0.2 Er 0.02 luminescent nanoparticles were prepared by a facile one-pot thermal decomposition route. • HCl was used to render the nanoparticles to water solubility. • The bright green light and transparent solution indicate that as-treated water-soluble nanoparticles may lead to potential applications in drug delivery and bioimaging

  9. Synthesis, magnetism and electronic structure of YbNi{sub 2-x}Fe{sub x}Al{sub 8} (x=0.91) isolated from Al flux

    Energy Technology Data Exchange (ETDEWEB)

    Xiuni, Wu [Department of Physical Sciences, Rhode Island College, Providence, RI 02908 (United States); Francisco, Melanie [Department of Chemistry, Northwestern University, Evanston, IL 60208 (United States); Rak, Zsolt [Department of Physics, Michigan State University, East Lansing, MI 48824 (United States); Bakas, T [Department of Physics, University of Ioannina, GR-45110 Ioannina (Greece); Mahanti, S D [Department of Physics, Michigan State University, East Lansing, MI 48824 (United States); Kanatzidis, Mercouri G. [Department of Chemistry, Northwestern University, Evanston, IL 60208 (United States)], E-mail: m-kanatzidis@northwestern.edu

    2008-12-15

    The combination of ytterbium, nickel, iron in liquid aluminum resulted in the formation of the new intermetallic compound YbNi{sub 2-x}Fe{sub x}Al{sub 8} (x=0.91) which adopts the CaCo{sub 2}Al{sub 8} structure type with a=14.458(3) A, b=12.455(3) A, c=3.9818(8) A and space group Pbam. Its resistivity drops with decreasing temperature, saturating to a constant value at lower temperatures. Above 50 K, the inverse magnetic susceptibility data follows Curie-Weiss Law, with a calculated {mu}{sub eff}=2.19 {mu}{sub B}. Although the observed reduced moment in magnetic susceptibility measurement suggests that the Yb ions in this compound are of mixed-valent nature, ab initio electronic structure calculations within density functional theory using LDA+U approximation give an f{sup 13} configuration in the ground state. - Graphical abstract: The reaction of ytterbium, nickel, iron in aluminum flux gives crystals of the intermetallic compound YbNi{sub 2-x}Fe{sub x}Al{sub 8} (x=0.96) which adopts the CaCo{sub 2}Al{sub 8} structure, ab initio electronic structure calculations within density functional theory using LDA+U approximation suggest an f{sup 13} configuration in the ground state.

  10. Synthesis and characterization of KY3F10 and KY3F10:Yb:Nd:Tm crystals for optical applications

    International Nuclear Information System (INIS)

    Linhares, Horacio Marconi da Silva Dantas

    2009-01-01

    In this work, crystals of KY 3 F 10 pure and doped with Yb, Nd and Tm were grown aiming at the attainment of blue emission via Tm 3+ ions up conversion. It was established the best conditions to synthesis and purification of KY 3 F 10 . Crystals doped with 1.3 mol% Nd, 0.5 mol% Tm and some concentrations of Yb (5, 10, 20, 30 and 40 mol%) were obtained by slow cooling of the charge from the melt, using an usual conventional synthesis system and in a reactive HF atmosphere. It was taken into account parameters as cooling rate and different configurations of boats to conditioning the materials. The limit of Yb concentration to obtain a unique cubic phase was determined as 30mol%, for the cooling rates used in this work. The physical and chemical characterizations of the samples were performed by X-ray diffraction, differential thermal analysis, inductively coupled plasma-optical emission spectroscopy (ICP-OES), scanning electron microscopy, optical absorption and emission. An initial spectroscopic study was performed to verify the effect of the Yb 3+ concentration regarding the blue emission efficiency in the KY 3 F 10 :Yb:Nd:Tm. When the Nd 3+ is pumped at 797 nm, it was determined that the suitable Yb concentrations are between 10 and 20 mol% to obtain blue emission at 480 nm, and between 20 and 30 mol% to obtain emission at 450 nm. It was observed that two emissions bands in the UV (350 and 360nm) enhanced proportionally with the Yb 3+ concentration. (author)

  11. Anharmonic behavior and structural phase transition in Yb2O3

    Directory of Open Access Journals (Sweden)

    Sugandha Dogra Pandey

    2013-12-01

    Full Text Available The investigation of structural phase transition and anharmonic behavior of Yb2O3 has been carried out by high-pressure and temperature dependent Raman scattering studies respectively. In situ Raman studies under high pressure were carried out in a diamond anvil cell at room temperature which indicate a structural transition from cubic to hexagonal phase at and above 20.6 GPa. In the decompression cycle, Yb2O3 retained its high pressure phase. We have observed a Stark line in the Raman spectra at 337.5 cm−1 which arises from the electronic transition between 2F5/2 and 2F7/2 multiplates of Yb3+ (4f13 levels. These were followed by temperature dependent Raman studies in the range of 80–440 K, which show an unusual mode hardening with increasing temperature. The hardening of the most dominant mode (Tg + Ag was analyzed in light of the theory of anharmonic phonon-phonon interaction and thermal expansion of the lattice. Using the mode Grüneisen parameter obtained from high pressure Raman measurements; we have calculated total anharmonicity of the Tg + Ag mode from the temperature dependent Raman data.

  12. Synthesis and magnetic structure of the YbMn{sub 2}Sb{sub 2} compound

    Energy Technology Data Exchange (ETDEWEB)

    Morozkin, A.V. [Department of Chemistry, Moscow State University, Leninskie Gory, House 1, Building 3, GSP-2, Moscow 119992 (Russian Federation)]. E-mail: morozkin@general.chem.msu.ru; Isnard, O. [Institute Laue-Langevin, 6 Rue J. Horowitz, 38042 Grenoble (France); Henry, P. [Institute Laue-Langevin, 6 Rue J. Horowitz, 38042 Grenoble (France); Granovsky, S. [Physics Department, Moscow State University, GSP-2, 119899 Moscow (Russian Federation); Nirmala, R. [Indian Institute of Science, Bangalore (India); Manfrinetti, P. [Dipartimento di Chimica, Universita di Genova, Via Dodecaneso 31, 16146 Genova (Italy)

    2006-08-31

    A neutron diffraction investigation has been carried out on the trigonal La{sub 2}O{sub 3}-type (hP5, space group P3-bar ml, No. 164; also CaAl{sub 2}Si{sub 2}-type) YbMn{sub 2}Sb{sub 2} intermetallic. A two-step synthesis route has been tried in this work, and successfully utilised to prepare single phase samples of this compound. This study shows that YbMn{sub 2}Sb{sub 2} presents antiferromagnetic ordering below 120K. The magnetic structure of this intermetallic consists of antiferromagnetically coupled magnetic moments of the manganese atoms, in the Mn1 (1/3, 2/3, Z{sub Mn}) and Mn2 (2/3, 1/3, 1-Z{sub Mn}) sites; the direction of magnetic moments of manganese atoms forming a {phi} and a {theta} angle, respectively with the X- and the Z-axis. At 4K the magnetic moment of the Mn1 atom is {mu}{sub Mn}=3.6(1) {mu}{sub B}, with {phi}=0{sup o} and {theta}=62(4){sup o}, whilst the Mn2 atom has a magnetic moment {mu}{sub Mn}=3.6(1) {mu}{sub B}, with {phi}=0{sup o} and {theta}=242(4){sup o}. On the other hand, in this compound no local moment was detected on the Yb site.

  13. Spectroscopic properties and diode-pumped 1594 nm laser performance of Er:Yb:Li6Y(BO3)3 crystal

    Science.gov (United States)

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

    2008-03-01

    An Er3+/Yb3+-codoped Li6Y(BO3)3 crystal was grown by the Czochralski method. The polarized absorption spectra and the fluorescence decay curve were recorded. The efficiency of energy transfer from Yb3+ to Er3+ ions was estimated. Quasi-continuous-wave output power of 325 mW at 1594 nm was realized under the absorbed pump power of 10.4 W in a hemispherical cavity. The absorbed pump threshold and slope efficiency of the laser are 6.0 W and 7.2%, respectively.

  14. SYNTHESIS, CHARACTERIZATION AND CRYSTAL STRUCTURES ...

    African Journals Online (AJOL)

    B. S. Chandravanshi

    ABSTRACT. Reaction of [VO(acac)2] (acac = acetylacetonate) with ... Single crystal X-ray structural studies indicate that the hydrazone ligands coordinate to ..... Molecular structure of complex (1) at 30% probability displacement. Figure 4.

  15. SYNTHESIS, CHARACTERIZATION AND CRYSTAL STRUCTURE ...

    African Journals Online (AJOL)

    Preferred Customer

    Reaction of [MoO2(acac)2] (where acac = acetylacetonate) with N'-(2-hydroxy-4- ... Single crystal X-ray structural studies indicate that the hydrazone ligand coordinates .... Molecular structure of the complex at 30% probability displacement.

  16. Synthesis, Structural Characterization and Up-Conversion Luminescence Properties of NaYF4:Er3+,Yb3+@MOFs Nanocomposites

    Science.gov (United States)

    Giang, Lam Thi Kieu; Marciniak, Lukasz; Huy, Tran Quang; Vu, Nguyen; Le, Ngo Thi Hong; Binh, Nguyen Thanh; Lam, Tran Dai; Minh, Le Quoc

    2017-10-01

    This paper describes a facile synthesis of NaYF4:Er3+,Yb3+ nanoparticles embraced in metal-organic frameworks (MOFs), known as NaYF4:Er3+, Yb3+@MOFs core/shell nanostructures, by using iron(III) carboxylate (MIL-100) and zeolitic imidazolate frameworks (ZIF-8). Morphological, structural and optical characterization of these nanostructures were investigated by field emission-scanning electron microscopy, Fourier transform infrared spectroscopy, x-ray diffraction, and up-conversion luminescence measurements. Results showed that spherical-shaped NaYF4:Er3+,Yb3+@MIL-100 nanocomposites with diameters of 150-250 nm, and rod-shaped NaYF4:Er3+,Yb3+@ZIF-8 nanocomposites with lengths of 300-550 nm, were successfully synthesized. Under a 980-nm laser excitation at room temperature, the NaYF4:Er3+,Yb3+@MOFs nanocomposites exhibited strong up-conversion luminescence with two emission bands in the green part of spectrum at 520 nm and 540 nm corresponding to the 2H11/2 → 4I15/2 and 4S3/2 → 4I15/2 transitions of Er3+ ions, respectively, and a red emission band at 655 nm corresponding to the 4F9/2 → 4I15/2 transition of Er3+ ions. The above properties of NaYF4:Er3+,Yb3+@MOFs make them promising candidates for applications in biotechnology.

  17. 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

  18. Effect of Structural Stress on the Laser Quality of Highly Doped Yb:KY(WO4)2/KY(WO4)2 and Yb:KLu(WO4)2/KLu(WO4)2 Epitaxial Structures

    International Nuclear Information System (INIS)

    Carvajal, J.; Raghothamachar, B.; Silvestre, O.; Chen, H.; Pujol, M.; Petrov, V.; Dudley, M.; Aguilo, M.; Diaz, F.

    2009-01-01

    In this communication we demonstrate how the difference in laser performance of two highly doped (20 at %) epitaxial layers of Yb-doped KY(WO4)2 (KYW) grown on a KYW substrate and Yb-doped KLu(WO4)2 (KLuW) grown on a KLuW substrate, respectively, is related to the presence of structural stress in the epilayers, investigated by synchrotron white beam X-ray topography. From the results obtained, it is clear that the samples that show a larger amount of structural stress, Yb:KYW/KYW epitaxies, lead to lower efficiency in laser operation, giving a direct correlation between the existence and magnitude of such structural stress and the loss in efficiency of laser performance in such epitaxial layers which, from a spectroscopical point of view, are otherwise equivalent.

  19. Spectral and laser properties of Er3+/Yb3+/Ce3+ tri-doped Ca3NbGa3Si2O14 crystal at 1.55 µm

    Science.gov (United States)

    Gong, Guoliang; Chen, Yujin; Lin, Yanfu; Huang, Jianhua; Gong, Xinghong; Luo, Zundu; Huang, Yidong

    2018-04-01

    An Er3+/Yb3+/Ce3+ tri-doped Ca3NbGa3Si2O14 (CNGS) crystal was grown by the Czochralski method. Spectral properties of the crystal, including the polarized absorption and fluorescence spectra, the fluorescence decay, as well as the energy transfer efficiency from Yb3+ to Er3+ were investigated in detail. End-pumped by a 976 nm diode laser, a 1556 nm continuous-wave laser with a maximum output power of 202 mW and a slope efficiency of 11.4% was achieved in the Er,Yb,Ce:CNGS crystal. The results indicate the Er,Yb,Ce:CNGS crystal is a promising 1.55 µm laser gain medium.

  20. SYNTHESIS, CHARACTERIZATION, AND CRYSTAL STRUCTURE ...

    African Journals Online (AJOL)

    a

    KEY WORDS: Barium, Crystal structure, 2,6-Pyridinedicarboxylic acid .... The rational design of novel metal-organic frameworks has attracted great ..... Bond, A.D.; Jones, W. Supramolecular Organization and Materials Design, Jones, W.; Rao,.

  1. Coupling of Ag Nanoparticle with Inverse Opal Photonic Crystals as a Novel Strategy for Upconversion Emission Enhancement of NaYF4: Yb(3+), Er(3+) Nanoparticles.

    Science.gov (United States)

    Shao, Bo; Yang, Zhengwen; Wang, Yida; Li, Jun; Yang, Jianzhi; Qiu, Jianbei; Song, Zhiguo

    2015-11-18

    Rare-earth-ion-doped upconversion (UC) nanoparticles have generated considerable interest because of their potential application in solar cells, biological labeling, therapeutics, and imaging. However, the applications of UC nanoparticles were still limited because of their low emission efficiency. Photonic crystals and noble metal nanoparticles are applied extensively to enhance the UC emission of rare earth ions. In the present work, a novel substrate consisting of inverse opal photonic crystals and Ag nanoparticles was prepared by the template-assisted method, which was used to enhance the UC emission of NaYF4: Yb(3+), Er(3+) nanoparticles. The red or green UC emissions of NaYF4: Yb(3+), Er(3+) nanoparticles were selectively enhanced on the inverse opal substrates because of the Bragg reflection of the photonic band gap. Additionally, the UC emission enhancement of NaYF4: Yb(3+), Er(3+) nanoparticles induced by the coupling of metal nanoparticle plasmons and photonic crystal effects was realized on the Ag nanoparticles included in the inverse opal substrate. The present results demonstrated that coupling of Ag nanoparticle with inverse opal photonic crystals provides a useful strategy to enhance UC emission of rare-earth-ion-doped nanoparticles.

  2. Structural and magnetic properties of Mg doped YbMnO{sub 3}

    Energy Technology Data Exchange (ETDEWEB)

    Sattibabu, Bhumireddi, E-mail: bsb.satti@gmail.com [School of Engineering Sciences and Technology, University of Hyderabad, Hyderabad 500046 (India); Bhatnagar, Anil K., E-mail: anilb42@gmail.com [School of Engineering Sciences and Technology, University of Hyderabad, Hyderabad 500046 (India); School of Physics, University of Hyderabad, Hyderabad 500046 (India); Rayaprol, Sudhindra [UGC-DAE CSR, Mumbai Centre, R-5 Shed, BARC, Mumbai 400085 (India); Mohan, Dasari; Das, Dibakar; Sundararaman, Mahadevan [School of Engineering Sciences and Technology, University of Hyderabad, Hyderabad 500046 (India); Siruguri, Vasudeva [UGC-DAE CSR, Mumbai Centre, R-5 Shed, BARC, Mumbai 400085 (India)

    2014-09-01

    We have studied the effect of Mg doping on structure and magnetism of multiferroic YbMnO{sub 3}. Room temperature neutron diffraction studies were carried out on polycrystalline Yb{sub 1−x}Mg{sub x}MnO{sub 3} (x=0.00 and 0.05) samples to determine phase formation as well as cation distribution and structural properties such as bond length and bond angles. The structural analysis shows that with Mg substitution, there is a marginal change in a and c parameters of the hexagonal unit cell, c/a ratio remains constant for x=0 and 0.05 samples. Due to changes in bond angle and bond lengths on substituting Mg, there is a slight decrease in the distortion of MnO{sub 5} polyhedra. Magnetic measurements show that the Néel temperature (T{sub N}) increases marginally from 85 K for x=0.00 to 89 K for x=0.05 sample.

  3. Prediction of molecular crystal structures

    International Nuclear Information System (INIS)

    Beyer, Theresa

    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 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 -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

  4. 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

  5. Growth, thermal properties and laser operation of a novel disordered Yb:Ca3La2(BO3)4 laser crystal

    Science.gov (United States)

    Pan, Zhongben; Cai, Huaqiang; Huang, Hui; Yu, Haohai; Zhang, Huaijin; Wang, Jiyang

    2014-10-01

    A high quality disordered Yb:Ca3La2(BO3)4 laser crystal has been successfully grown by the Czochralski method. The complete set of anisotropic thermal properties were systematically measured for the first time. In addition, continuous-wave laser along the three crystallographic axis were obtained. Passively Q-switched by a Cr4+:YAG saturable absorber, the laser yielded an average output power of 0.47 W with a slope efficiency of 7.6% for the first time. The generated pulse energy, duration, and peak power were 94 μJ, 33 ns, and 2.85 KW, respectively. We believe that the reliability and stability of these lasers makes the disordered Yb:Ca3La2(BO3)4 crystal of considerable interest for future applications.

  6. An electron paramagnetic resonance study on Sm{sup 3+} and Yb{sup 3+} in KY{sub 3}F{sub 10} crystals

    Energy Technology Data Exchange (ETDEWEB)

    Yamaga, M. [Department of Electrical and Electronic Engineering, Faculty of Engineering, Gifu University, Gifu (Japan); Honda, M. [Faculty of Science, Naruto University of Education, Naruto, Tokushima (Japan); Wells, J.P.R. [FELIX Free Electron Laser Facility, FOM-Institute for Plasma Physics, Rijnhuizen, Nieuwegein (Netherlands); Han, T.P.J.; Gallagher, H.G. [Department of Physics and Applied Physics, University of Strathclyde, Glasgow (United Kingdom)

    2000-10-09

    Electron paramagnetic resonance (EPR) spectra of Sm{sup 3+} and Yb{sup 3+} ions in KY{sub 3}F{sub 10} single crystals have been measured at X-band microwave frequencies and low temperatures. The EPR lines have been fitted to a tetragonal spin Hamiltonian to determine effective g-values (g{sub parallel},g{sub perpendicular}). The observed g-values, (g{sub parallel} = 0.714(2),g{sub perpendicular} = 0.11(1)), for Sm{sup 3+} are in agreement with those calculated via crystal-field J-mixing of the first excited-state multiplet {sup 6}H{sub 7/2} into the groundstate multiplet {sup 6}H{sub 5/2} of Sm{sup 3+} as the second-order perturbation. On the other hand, the observed g-values, (g{sub parallel}=5.363(5), g{sub perpendicular}=1.306(2)) for Yb{sup 3+} are coincident with those calculated via mixing in only the groundstate multiplet {sup 2}F{sub 7/2} as the first-order perturbation because the first excited-state multiplet {sup 2}F{sub 5/2} lies above {approx}10,000 cm{sup -1} from the groundstate. The groundstate eigenfunctions of Sm{sup 3+} and Yb{sup 3+} obtained from the EPR results are close to those calculated from a C{sub 4v} symmetry crystal-field analysis applied to their optical transitions. The distortions of the Sm{sup 3+} and Yb{sup 3+} complexes in KY{sub 3}F{sub 10} are discussed in the term of the crystal-field Hamiltonian in comparison with LiYF{sub 4}. (author)

  7. Crystal structure of cafenstrole

    Directory of Open Access Journals (Sweden)

    Gihaeng Kang

    2015-08-01

    Full Text Available The title compound (systematic name: N,N-diethyl-3-mesitylsulfonyl-1H-1,2,4-triazole-1-carboxamide, C16H22N4O3S, is a triazole herbicide. The dihedral angle between the planes of the triazole and benzene ring planes is 88.14 (10°. In the crystal, C—H...O hydrogen bonds and weak C—H...π interactions link adjacent molecules, forming one-dimensional chains along the a axis.

  8. 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.

  9. Ytterbium doped silicon clusters YbSi{sub n} (n = 4–10) and their anions: Structures, thermochemistry, and electron affinities

    Energy Technology Data Exchange (ETDEWEB)

    Xie, Xiaohong [School of Chemical Engineering, Inner Mongolia University of Technology, Hohhot 010051 (China); Hao, Dongsheng [School of Chemical Engineering, Inner Mongolia University of Technology, Hohhot 010051 (China); School of Mining and Technology, Inner Mongolia University of Technology, Hohhot 010051 (China); Yang, Jucai, E-mail: yangjc@imut.edu.cn [School of Chemical Engineering, Inner Mongolia University of Technology, Hohhot 010051 (China); School of Energy and Power Engineering, Inner Mongolia University of Technology, Hohhot 010051 (China)

    2015-11-05

    Highlights: • The ground-state structure of YbSi{sub n} and its anion is substitutional structure. • The four DFT AEAs are in excellent agreement with the experimental data. • Theoretical AEA of 2.33 eV of YbSi{sub 9} is more reasonable than the experimental 2.60 eV. • Hardness analysis reveals that doping Yb to Si{sub n} raises photochemical sensitivity. • Relative stabilities of YbSi{sub n} and their anions are examined. - Abstract: The structures, electron affinities, dissociation energies, hardness, and dipole moments of YbSi{sub n} (n = 4–10) and their anions were examined using B3LYP, TPSSh, PBE and wB97X methods. The lowest-energy structures can be regarded as replacing a Si of the ground-state structure of Si{sub n+1} with a Yb atom. The theoretical adiabatic electron affinities (AEAs) of YbSi{sub n} are in excellent agreement with experimental data. The average absolute errors from experiment are by 0.08, 0.07, 0.05 and 0.08 eV at the B3LYP, the TPSSh, the PBE and the wB97X levels, respectively. Theoretical AEAs of 2.33 ± 0.05 eV for YbSi{sub 9} are more reliable than the experimental value of 2.60 ± 0.05 eV. The hardness analysis reveals that doping Yb atom to Si{sub n} (n = 4–10) clusters raises the photochemical sensitivity. The dissociation energies of Yb atom from YbSi{sub n} and their anions were calculated to examine relative stabilities.

  10. ACRT technique for the single crystal growth of the heavy fermion compound YbRh{sub 2}Si{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Witt, Sebastian; Kliemt, Kristin; Butzke, Constantin; Krellner, Cornelius [Goethe University Frankfurt, 60438 Frankfurt am Main (Germany)

    2016-07-01

    In the heavy fermion compound YbRh{sub 2}Si{sub 2} the antiferromagnetic ordering below 70 mK close to a quantum critical point is well-studied. Beneath the magnetic ordering a new phase transition was found recently at 2 mK. It is necessary to prepare large and high-quality single crystals for studying the nature of this new phase transition. Besides the optimization of the single crystal growth it is important to investigate single crystals with different isotopes at this phase transition. Here, we report the crystal growth of YbRh{sub 2}Si{sub 2} with the accelerated crucible rotation technique (ACRT). ACRT shows for other compounds, e.g. YAG (yttrium aluminum garnet, Y{sub 3}Al{sub 5}O{sub 12}), that this technique can reduce flux impurities and enhance the yield of larger crystals. We also report the attempt to receive metallic isotopes of ytterbium with metallothermic reduction. Crystals with different isotopes of silicon and ytterbium can be used for NMR measurements to investigate the underlying phenomena of quantum criticality in more detail.

  11. 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.

  12. Analysis of structure origin and luminescence properties of Yb(3+)-Er(3+) co-doped fluorophosphate glass.

    Science.gov (United States)

    Chen, Fangze; Jing, Xufeng; Wei, Tao; Wang, Fengchao; Tian, Ying; Xu, Shiqing

    2014-08-14

    The near infrared luminescence properties of Yb(3+)-Er(3+) co-doped fluorophosphate glasses have been investigated. The various effects on structure and 1.53 μm emission were analyzed as a function of Yb(3+) concentration. The energy transfer mechanism was proposed. High measured lifetime (10.75 ms), large effective full widths at half maximum (73.71 nm) and large gain per unit length (62.8 × 10(-)(24)cm(2)s) have been achieved in prepared glass. The present glass co-doped with 6mol% YbF3 and 2 mol% ErF3 showed magnificent luminescence properties for telecommunication application. Copyright © 2014 Elsevier B.V. All rights reserved.

  13. Structure of states and reduced probabilities of electromagnetic transitions in 169Yb

    International Nuclear Information System (INIS)

    Bonch-Osmolovskaya, N.A.; Morozov, V.A.; Khudajberdyev, Eh.N.

    1988-01-01

    The effect of accounting the Pauli principle on the structure and energy of nonrotational states of 169 Yb deformed nucleus as well as on reduced probabilities of E2-transitions B(E2) is studied within the framework of the quasiparticle-phonon model (QPM). The amplitudes of states mixing due to Coriolis interaction and reduced probabilities of gamma transition within the framework of nonadiabatic rotation model are also calculated. The results are compared with calculations made within QPM with account of Coriolis interaction but excluding the Pauli principle in the wave state function. It is shown that to describe correctly both the level structure and reduced probabilities B(E2) it is necessary to include all types of interaction : quasiparticle interaction with phonons with account of the Pauli principle in the wave state functions and Coriolis interactions. Now no uniform theoretical approach exists

  14. Synthesis and molecular structure of YbI(bipy)(DME)2 complex

    International Nuclear Information System (INIS)

    Petrovskaya, T.V.; Fedyushkin, I.L.; Nevodchikov, V.I.; Bochkarev, M.N.; Borodina, N.V.; Eremenko, I.L.; Nefedov, S.E.

    1998-01-01

    The reaction of the ytterbium naphthaline complex [Yb(DME) 2 ] 2 (μ-C 10 H 8 ) with 2,2 ' -bipyridine in DME is found to lead to the formation of the complex with the Yb 2+ atom, YbI(bipy)(DME) 2 (1) containing 2,2 ' -bipyridine radical anion. Complex 1 is characterized by IR and UV spectroscopy, magnetic methods and X-ray analysis [ru

  15. Characterization of an Yb:LuVO{sub 4} single crystal using X-ray topography, high-resolution X-ray diffraction, and X-ray photoelectron spectroscopy

    Energy Technology Data Exchange (ETDEWEB)

    Paszkowicz, W., E-mail: paszk@ifpan.edu.pl [Institute of Physics, Polish Academy of Sciences, al. Lotnikow 32/46, PL-02668 Warsaw (Poland); Romanowski, P.; Bak-Misiuk, J. [Institute of Physics, Polish Academy of Sciences, al. Lotnikow 32/46, PL-02668 Warsaw (Poland); Wierzchowski, W. [Institute of Electronic Materials Technology, Wolczynska 133, PL-01919 Warsaw (Poland); Wieteska, K. [Institute of Atomic Energy POLATOM, PL-05400 Otwock-Swierk (Poland); Graeff, W. [HASYLAB at DESY, Notkestr. 85, D-22603 Hamburg (Germany); Iwanowski, R.J. [Institute of Physics, Polish Academy of Sciences, al. Lotnikow 32/46, PL-02668 Warsaw (Poland); Heinonen, M.H. [Laboratory of Materials Science, Department of Physics, University of Turku, Vesilinnantie 5, FI-20014, Turku (Finland); Ermakova, O. [Institute of Physics, Polish Academy of Sciences, al. Lotnikow 32/46, PL-02668 Warsaw (Poland); Dabkowska, H. [Department of Physics, McMaster University, Hamilton, Ontario, L8S 4M1 (Canada)

    2011-10-15

    Knowledge on the defect and electronic structure allows for improved modeling of material properties. A short literature review has shown that the information on defect structure of rare earth orthovanadate single crystals is limited. In this paper, defect and electronic structure of a needle-shaped Yb:LuVO{sub 4} single crystal grown by the slow cooling method have been studied by means of X-ray diffraction topography employing white synchrotron beam, high-resolution diffraction (HRD) and photoelectron spectroscopy (XPS) techniques. Topographic investigations show that the crystal is composed of two blocks disoriented by about 1.5{sup o} and separated by a narrow deformed region. Some contrasts observed within the crystal volume may be attributed to glide bands and sector boundaries. The contrasts appearing in the vicinity of the surface may be interpreted as due to the presence of small inclusions. The HRD study indicates, in particular, that among point defects, the vacancy type defects dominate and that the density of other defects is small in comparison. The XPS measurements enabled, despite highly insulating properties of the studied crystal, an analysis of its bulk electronic structure, including the main core-levels (O 1s, V 2p, Lu 4f) as well as the valence band range.

  16. Tuning crystal field symmetry of hexagonal NaY{sub 0.92}Yb{sub 0.05}Er{sub 0.03}F{sub 4} by Ti{sup 4+} codoping for high-performance upconversion

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Han, E-mail: fjfzyh@fzu.edu.cn [College of Materials Science and Engineering, Fuzhou University, Fuzhou, Fujian 350108 (China); Huang, Qingming [Instrumentation Analysis and Research Center, Fuzhou University, Fuzhou, Fujian 350002 (China); Ma, En [Fujian Institue of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002 (China); Zhang, Xinqi [Instrumentation Analysis and Research Center, Fuzhou University, Fuzhou, Fujian 350002 (China); Yu, Jianchang [College of Materials Science and Engineering, Fuzhou University, Fuzhou, Fujian 350108 (China)

    2014-11-15

    Highlights: • Upconversion emission of Er{sup 3+} was obviously enhanced by Ti{sup 4+} codoped in NaYF{sub 4}. • The upconversion luminescence lifetime was also obviously prolonged. • Na{sup +} could be induced to occupy Y{sup 3+} sites if Ti{sup 4+} was codoped with appropriate concentration. • The crystal field asymmetry was enhanced for better upconversion performance. • Crystal growth was prevented and small-sized NaYF{sub 4} were obtained. - Abstract: 378 nm, 408 nm and 521 nm upconversion emissions of Er{sup 3+} ions were obviously enhanced by Ti{sup 4+} codoped with Yb{sup 3+}/Er{sup 3+} in hexagonal NaYF{sub 4}, and the corresponding upconversion luminescence lifetimes were also prolonged, especially for 378 nm and 408 nm emissions. X-ray powder diffraction, field emission scanning electron microscope, transmission electron microscope, X-ray photoelectron spectroscopy and upconversion emission spectra were employed to explore the relationships of the structure and properties. From these characterizations we made a novel discovery that Na{sup +} could be induced to occupy Y{sup 3+} sites for establishing valence balance of the system if Ti{sup 4+} ions were codoped with appropriate concentration. As a result the crystal field asymmetry of NaY{sub 0.92}Yb{sub 0.05}Er{sub 0.03}F{sub 4} was enhanced and then its upconversion properties were improved because the hypersensitive electron transition of Yb{sup 3+}/Er{sup 3+} ions was promoted greatly. At the same time, the crystal sizes of the codoped NaYF{sub 4} became smaller because the crystal growth was prevented by more negative charges gathering at the crystal surface. This study provides an exploration of the relationship among impurity doping, structural changes and upconversion performance, which may be useful for design and synthesis of high-performance upconversion codoping materials.

  17. Crystal structure refinement with SHELXL

    Energy Technology Data Exchange (ETDEWEB)

    Sheldrick, George M., E-mail: gsheldr@shelx.uni-ac.gwdg.de [Department of Structural Chemistry, Georg-August Universität Göttingen, Tammannstraße 4, Göttingen 37077 (Germany)

    2015-01-01

    New features added to the refinement program SHELXL since 2008 are described and explained. The improvements in the crystal structure refinement program SHELXL have been closely coupled with the development and increasing importance of the CIF (Crystallographic Information Framework) format for validating and archiving crystal structures. An important simplification is that now only one file in CIF format (for convenience, referred to simply as ‘a CIF’) containing embedded reflection data and SHELXL instructions is needed for a complete structure archive; the program SHREDCIF can be used to extract the .hkl and .ins files required for further refinement with SHELXL. Recent developments in SHELXL facilitate refinement against neutron diffraction data, the treatment of H atoms, the determination of absolute structure, the input of partial structure factors and the refinement of twinned and disordered structures. SHELXL is available free to academics for the Windows, Linux and Mac OS X operating systems, and is particularly suitable for multiple-core processors.

  18. 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.

  19. Crystal field effect in YbMnO.sub.3./sub..

    Czech Academy of Sciences Publication Activity Database

    Diviš, M.; Hölsä, J.; Lastusaari, M.; Litvinchuk, A. P.; Nekvasil, Vladimír

    2008-01-01

    Roč. 451, 1-2 (2008), s. 662-665 ISSN 0925-8388 R&D Projects: GA AV ČR IAA100100627 Institutional research plan: CEZ:AV0Z10100521 Keywords : ytterbium * manganites * IR spectroscopy * crystal field Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.510, year: 2008

  20. Growth and spectroscopic properties of Yb{sup 3+}-doped Li{sub 6}Y(BO{sub 3}){sub 3} single crystal

    Energy Technology Data Exchange (ETDEWEB)

    Brenier, A. [Laboratoire de Physico-Chimie des Materiaux Luminescents, UMR CNRS no 5620, Universite Claude Bernard-Lyon1, 10 rue Ampere, 69622 Villeurbanne (France)]. E-mail: brenier@pcml.univ-lyon1.fr; Yoshikawa, A. [Institute of Multidisciplinary for Advanced Materials, Tohoku University, Sendai 980 8577 (Japan); Lebbou, K. [Laboratoire de Physico-Chimie des Materiaux Luminescents, UMR CNRS no 5620, Universite Claude Bernard-Lyon1, 10 rue Ampere, 69622 Villeurbanne (France); Jouini, A. [Laboratoire de Physico-Chimie des Materiaux Luminescents, UMR CNRS no 5620, Universite Claude Bernard-Lyon1, 10 rue Ampere, 69622 Villeurbanne (France); Institute of Multidisciplinary for Advanced Materials, Tohoku University, Sendai 980 8577 (Japan); Aloui-Lebbou, O. [Laboratoire de Physico-Chimie des Materiaux Luminescents, UMR CNRS no 5620, Universite Claude Bernard-Lyon1, 10 rue Ampere, 69622 Villeurbanne (France); Boulon, G. [Laboratoire de Physico-Chimie des Materiaux Luminescents, UMR CNRS no 5620, Universite Claude Bernard-Lyon1, 10 rue Ampere, 69622 Villeurbanne (France); Institute of Multidisciplinary for Advanced Materials, Tohoku University, Sendai 980 8577 (Japan); Fukuda, T. [Institute of Multidisciplinary for Advanced Materials, Tohoku University, Sendai 980 8577 (Japan)

    2007-10-15

    The spectroscopic properties of high-quality Czochralski grown 20% Yb{sup 3+}-doped Li{sub 6}Y(BO{sub 3}){sub 3} single crystal as new promising laser material are presented. The crystal was seeded-grown in the <0 1 0> direction and its crystallinity was measured using X-ray rocking curve analysis. Low temperature transmission spectrum exhibits broad bands in a short range of wavelengths and two sharp lines at 972.5 and 978 nm, interpreted as two zero-lines of two nonequivalent Yb{sup 3+} centers inside the lattice. The fluorescence lifetimes associated to these two intense lines are different: 0.867 and 1.33 ms. An attempt of determination of the Stark sublevels energies of the {sup 4}F{sub 5/2} and {sup 4}F{sub 7/2} manifolds of the two Yb{sup 3+} nonequivalent ions is given. The polarized absorption and emission spectra were also recorded at room temperature and we conclude that the most favorable emission line for laser application could be around 1042 nm in n {sub g} polarization.

  1. Continuous-wave green thin-disk laser at 524 nm based on frequency-doubled diode-pumped Yb:GSO crystal

    International Nuclear Information System (INIS)

    Shao, Y; Zhang, D; Liu, H P; Jin, H J; Li, Y L; Tao, Z H; Ruan, Q R; Zhang, T Y

    2011-01-01

    We report what is believed to be the first demonstration of diode-pumped continuous-wave (CW) thin-disk Yb 3+ -doped Gd 2 SiO 5 (Yb:GSO) laser at 1048 nm. With a 3.8% output coupler, the maximum output power is 1.38 W under a pump power of 17.8 W. Moreover, intracavity second-harmonic generation (SHG) has also been achieved with a power of 337 mW at 524 nm by using a LiB 3 O 5 (LBO) nonlinear crystal. At the output power level of 337 mW, the green power stability is better than 5% and the ellipticity of spot is 0.97

  2. Structural and light up-conversion luminescence properties of Er3+-Yb3+-W6+ substituted Bi4Ti3O12

    Science.gov (United States)

    Bokolia, Renuka; Rai, Vineet K.; Chauhan, Lalita; Sreenivas, K.

    2016-05-01

    The structural and light up-conversion (UC) luminescence properties of W6+ substituted Bi3.79Er0.03Yb0.18Ti3-xWxO12 (0 ≤ x ≤ 0.10) ceramics prepared by solid state reaction method have been investigated. X-ray diffraction (XRD) confirms the formation of single phase material with orthorhombic structure. A decrease in the lattice parameters and unit cell volume is observed with increasing W content. Strong UC luminescence at 527, 548 and 662 nm is seen under an excitation of 980 nm for an optimum W content (x = 0.06) and is attributed to the transitions 2H11/2 →4I15/2, 4S3/2 →4I15/2 and 4F9/2 →4I15/2 respectively. The improved UC luminescence is ascribed to the reduced defects such as oxygen vacancies and change in the crystal field around Er3+ ions due to B-site (Ti4+) substitution with W6+ ions. Enhanced UC emission is observed for an optimum content of w6+ in the prepared composition Bi3.79Er0.03Yb0.18Ti3-xWxO12 for x = 0.06.

  3. Structured optical vortices with broadband comb-like optical spectra in Yb:Y3Al5O12/YVO4 Raman microchip laser

    Science.gov (United States)

    Dong, Jun; Wang, Xiaolei; Zhang, Mingming; Wang, Xiaojie; He, Hongsen

    2018-04-01

    Structured optical vortices with 4 phase singularities have been generated in a laser diode pumped continuous-wave Yb:Y3Al5O12/YVO4 (Yb:YAG/YVO4) Raman microchip laser. The broadband comb-like first order Stokes laser emitting spectrum including 30 longitudinal modes covers from 1072.49 nm to 1080.13 nm with a bandwidth of 7.64 nm, which is generated with the Raman shift 259 cm-1 of the c-cut YVO4 crystal converted from the fundamental laser around 1.05 μm. Pump power dependent optical vortex beams are attributed to overlap of the Stokes laser field with the fundamental laser field caused by dynamically changing the coupling losses of the fundamental laser field. The maximum output power is 1.16 W, and the optical-to-optical efficiency is 18.4%. This work provides a method for generating structured optical vortices with an optical frequency comb in solid-state Raman microchip lasers, which have potential applications in quantum computations, micro-machining, and information processing.

  4. Efficient continuous-wave and passively Q-switched pulse laser operations in a diffusion-bonded sapphire/Er:Yb:YAl3(BO3)4/sapphire composite crystal around 1.55 μm.

    Science.gov (United States)

    Chen, Yujin; Lin, Yanfu; Huang, Jianhua; Gong, Xinghong; Luo, Zundu; Huang, Yidong

    2018-01-08

    A composite crystal consisting of a 1.5-mm-thick Er:Yb:YAl 3 (BO 3 ) 4 crystal between two 1.2-mm-thick sapphire crystals was fabricated by the thermal diffusion bonding technique. Compared with a lone Er:Yb:YAl 3 (BO 3 ) 4 crystal measured under the identical experimental conditions, higher laser performances were demonstrated in the sapphire/Er:Yb:YAl 3 (BO 3 ) 4 /sapphire composite crystal due to the reduction of the thermal effects. End-pumped by a 976 nm laser diode in a hemispherical cavity, a 1.55 μm continuous-wave laser with a maximum output power of 1.75 W and a slope efficiency of 36% was obtained in the composite crystal when the incident pump power was 6.54 W. Passively Q-switched by a Co 2+ :MgAl 2 O 4 crystal, a 1.52 μm pulse laser with energy of 10 μJ and repetition frequency of 105 kHz was also realized in the composite crystal. Pulse width was 315 ns. The results show that the sapphire/Er:Yb:YAl 3 (BO 3 ) 4 /sapphire composite crystal is an excellent active element for 1.55 μm laser.

  5. Thermodynamic and transport properties of YbNi 4Cd

    Science.gov (United States)

    Lee, J.; Park, H.; Lee-Hone, N. R.; Broun, D. M.; Mun, E.

    2018-05-01

    The single crystal growth and the physical properties of the intermetallic compounds R Ni4Cd (R =Y and Yb) which crystallize in the face-centered cubic (fcc) MgCu4Sn -type structure (space group F 4 ¯3 m ) are discussed. Thermodynamic and transport properties of YbNi4Cd are studied by measuring the magnetization, electrical resistivity, and specific heat. The magnetic susceptibility measurement shows that the 4 f electrons of Yb3 + ions are well localized. The electrical resistivity and specific heat exhibits an antiferromagnetic ordering below TN=0.97 K. Applying the field along the [111] direction results in the suppression of TN below 0.4 K at the critical field Hc˜4.5 kOe. No non-Fermi liquid behavior has been observed in the vicinity of Hc. Above Hc, the magnetoresistivity shows an unconventional temperature dependence ρ (T ) =ρ0+A Tn with n >2 , suggesting that an additional scattering mechanism in the resistivity needs to be considered. Based on the analysis of experimental results, we conclude that the Yb3 + moments and conduction electrons are weakly coupled. Despite the antiferromagnetic ordering below TN, YbNi4Cd exhibits a large frustration parameter | θp/TN|˜16 , where the magnetic Yb3 + ions occupy the tetrahedra on the fcc lattice.

  6. 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.

  7. Spectral properties and laser performances of Yb3+:LaCa4O(BO3)3 crystal with high concentration doping

    International Nuclear Information System (INIS)

    Ji, Yuexia; Cao, Jiafeng; Xu, Jinlong; You, Zhenyu; Zhu, Zhaojie; Li, Jianfu; Wang, Yan; Tu, Chaoyang

    2013-01-01

    Highlights: •Yb 3+ :LaCa 4 O(BO 3 ) 3 single crystal was grown with high concentration doping. •Laser potentiality was evaluated based on the spectral and laser parameters. •Continuous wave laser operation was realized. •An output power of 0.77 W and a slope efficiency of 15.71% at 1077 nm were obtained. •The spectra and laser properties of Yb 3+ :LaCa 4 O(BO 3 ) 3 crystal were firstly reported. -- Abstract: High concentration of 15 at.% Yb 3+ doped LaCa 4 O(BO 3 ) 3 (LaCOB) crystal was grown by Czochralski technique. The absorption cross section was conclulated to be 0.63 × 10 −20 cm 2 at 977 nm and the emission cross section to be 0.39 × 10 −20 cm 2 at 1030 nm, with the FWHM of 6.15 and 33 nm respectively. Laser potentiality was evaluated based on the gain cross section σ g , the minimum inversion fraction β min and the minimum pump intensity I min , which were calculated to be 0.18 × 10 −20 cm 2 , 0.05 and 0.47 kw/cm 2 , respectively. Continuous wave laser operation was realized with an output power of 0.77 W and a slope efficiency of 15.71%. The laser emitted around 1077 nm. The radiation trapping and continuous pump mode are contributed to the lasing wavelength for present crystal

  8. 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.

  9. Structural properties of pure and Fe-doped Yb films prepared by vapor condensation

    Energy Technology Data Exchange (ETDEWEB)

    Rojas-Ayala, C., E-mail: chachi@cbpf.br [Centro Brasileiro de Pesquisas Físicas, Rio de Janeiro 22290-180, RJ (Brazil); Facultad de Ciencias Físicas, Universidad Nacional Mayor de San Marcos, Lima, P.O.B. 14-149, Lima 14 (Peru); Passamani, E.C. [Departamento de Física, Universidade Federal do Espírito Santo, Vitória 29075-910, ES (Brazil); Suguihiro, N.M. [Centro Brasileiro de Pesquisas Físicas, Rio de Janeiro 22290-180, RJ (Brazil); Litterst, F.J. [Centro Brasileiro de Pesquisas Físicas, Rio de Janeiro 22290-180, RJ (Brazil); Institut für Physik der Kondensierten Materie, Technische Universität Braunschweig, 38106 Braunschweig (Germany); Baggio Saitovitch, E. [Centro Brasileiro de Pesquisas Físicas, Rio de Janeiro 22290-180, RJ (Brazil)

    2014-10-15

    Ytterbium and iron-doped ytterbium films were prepared by vapor quenching on Kapton substrates at room temperature. Structural characterization was performed by X-ray diffraction and transmission electron microscopy. The aim was to study the microstructure of pure and iron-doped films and thereby to understand the effects induced by iron incorporation. A coexistence of face centered cubic and hexagonal close packed-like structures was observed, the cubic-type structure being the dominant contribution. There is an apparent thickness dependence of the cubic/hexagonal relative ratios in the case of pure ytterbium. Iron-clusters induce a crystalline texture effect, but do not influence the cubic/hexagonal volume fraction. A schematic model is proposed for the microstructure of un-doped and iron-doped films including the cubic- and hexagonal-like structures, as well as the iron distribution in the ytterbium matrix. - Highlights: • Pure and Fe-doped Yb films have been prepared by vapor condensation. • Coexistence of fcc- and hcp-type structures was observed. • No oxide phases have been detected. • Fe-clustering does not affect the fcc/hcp ratio, but favors a crystalline texture. • A schematic model is proposed to describe microscopically the microstructure.

  10. Solid and liquid thermal expansion and structural observations in the quasicrystalline Cd84Yb16 compound

    International Nuclear Information System (INIS)

    Kramer, M.J.; Lograsso, T.A.; Sordelet, D.J.

    2010-01-01

    The structure of single-grain Cd 84 Yb 16 samples aligned along the twofold and fivefold axes has been followed from 300 to 1050 K using high-energy synchrotron X-rays. The quasicrystal phase is stable up to its melting temperature of 914 K and has a large linear thermal expansion of 37.1 ppm K -1 over this temperature range. The samples melt congruently over a temperature range of less than 1 K. The liquid is 7% less dense than the solid and, upon cooling from the melt, the quasicrystal phase directly solidifies within a 1 K interval. The amount of undercooling achieved, about 5-25 K, was dependent on the cooling rate. The total scattering function of the liquid is consistent with a dilute liquid Cd structure. These results agree with suggestions that the structure of the liquid must undergo reordering in order to form the solid phases. However, there is no compelling evidence for icosahedral short-range order in the liquid prior to the formation of the quasicrystalline structure.

  11. YbNi{sub 4}P{sub 2}. Single crystal growth by the Czochralski method and high-field magnetization measurements

    Energy Technology Data Exchange (ETDEWEB)

    Kliemt, Kristin; Krellner, Cornelius [Goethe-University, Frankfurt (Germany); Foerster, Tobias [HLD, Helmholtz-Zentrum Dresden-Rossendorf, Dresden (Germany); Brando, Manuel [MPI for Chemical Physics of Solids, Dresden (Germany)

    2016-07-01

    We have investigated a new generation of YbNi{sub 4}P{sub 2} single crystals that were grown from a levitating melt by the Czochralski method. With T{sub C}= 0.17 K, this ferromagnetic material has the lowest Curie temperature ever observed among stoichiometric compounds. A quantum critical point occurs in the substitution series YbNi{sub 4}(P{sub 1-x}As{sub x}){sub 2} at x ∼ 0.1. The hybridization between localized f-electrons and the conduction electrons leads to a Fermi-liquid ground state with narrow bands and strongly enhanced effective electronic masses (heavy fermion system, Kondo temperature 8 K). An external magnetic field can split the bands, deform the Fermi surface and simultaneously suppress the Kondo interaction. If such a deformation changes the topology, it is called a Lifshitz transition. Previous thermodynamic and electrical transport studies have found indications for Lifshitz transitions in this Kondo lattice system. We report on results of high-field magnetization measurements at low temperature to further investigate the putative Lifshitz transitions in YbNi{sub 4}P{sub 2}.

  12. Highly Efficient LiYF4:Yb(3+), Er(3+) Upconversion Single Crystal under Solar Cell Spectrum Excitation and Photovoltaic Application.

    Science.gov (United States)

    Chen, Xu; Xu, Wen; Song, Hongwei; Chen, Cong; Xia, Haiping; Zhu, Yongsheng; Zhou, Donglei; Cui, Shaobo; Dai, Qilin; Zhang, Jiazhong

    2016-04-13

    Luminescent upconversion is a promising way to harvest near-infrared (NIR) sunlight and transforms it into visible light that can be directly absorbed by active materials of solar cells and improve their power conversion efficiency (PCE). However, it is still a great challenge to effectively improve the PCE of solar cells with the assistance of upconversion. In this work, we demonstrate the application of the transparent LiYF4:Yb(3+), Er(3+) single crystal as an independent luminescent upconverter to improve the PCE of perovskite solar cells. The LiYF4:Yb(3+), Er(3+) single crystal is prepared by an improved Bridgman method, and its internal quantum efficiency approached to 5.72% under 6.2 W cm(-2) 980 nm excitation. The power-dependent upconversion luminescence indicated that under the excitation of simulated sunlight the (4)F(9/2)-(4)I(15/2) red emission originally results from the cooperation of a 1540 nm photon and a 980 nm photon. Furthermore, when the single crystal is placed in front of the perovskite solar cells, the PCE is enhanced by 7.9% under the irradiation of simulated sunlight by 7-8 solar constants. This work implies the upconverter not only can serve as proof of principle for improving PCE of solar cells but also is helpful to practical application.

  13. A quasi-three-level dual-wavelength thin-disk laser at 1024 and 1030 nm based on a diode-pumped Yb:YAG crystal

    International Nuclear Information System (INIS)

    Sun, G C; Li, Y D; Zhao, M; Chen, X Y; Wang, J B; Chen, G B

    2013-01-01

    A diode-end-pumped Yb:YAG dual-wavelength continuous-wave (cw) laser that generates simultaneous laser action at wavelengths of 1024 and 1030 nm is demonstrated for the first time. A total output power of 897 mW for the dual-wavelength was achieved at an incident pump power of 17.8 W. Furthermore, intracavity sum-frequency mixing at 1024 and 1030 nm was then realized in an LBO crystal to reach the green range. We obtained a total cw output power of 85 mW at 513.5 nm. (paper)

  14. Synthesis and Downconversion Emission Property of Yb2O3:Eu3+ Nanosheets and Nanotubes

    Directory of Open Access Journals (Sweden)

    Chao Qian

    2013-01-01

    Full Text Available Ytterbium oxide (Yb2O3 nanocrystals with different Eu3+ (1%, 2%, 5%, and 10% doped concentrations were synthesized by a facile hydrothermal method, subsequently by calcination at 700°C. The crystal phase, size, and morphology of prepared samples were characterized by X-ray diffraction (XRD and transmission electron microscopy (TEM. The results show that the as-prepared Yb2O3 nanocrystals with sheet- and tube-like shape have cubic phase structure. The Eu3+ doped Yb2O3 nanocrystals were revealed to have good down conversion (DC property and intensity of the DC luminescence can be modified by Eu3+ contents. In our experiment the 1% Eu3+ doped Yb2O3 nanocrystals showed the strongest DC luminescence among the obtained Yb2O3 nanocrystals.

  15. 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

  16. Structure and thermal expansion of Lu2O3 and Yb2O3 up to the melting points

    Science.gov (United States)

    Pavlik, Alfred; Ushakov, Sergey V.; Navrotsky, Alexandra; Benmore, Chris J.; Weber, Richard J. K.

    2017-11-01

    Knowledge of thermal expansion and high temperature phase transformations is essential for prediction and interpretation of materials behavior under the extreme conditions of high temperature and intense radiation encountered in nuclear reactors. Structure and thermal expansion of Lu2O3 and Yb2O3 were studied in oxygen and argon atmospheres up to their melting temperatures using synchrotron X-ray diffraction on laser heated levitated samples. Both oxides retained the cubic bixbyite C-type structure in oxygen and argon to melting. In contrast to fluorite-type structures, the increase in the unit cell parameter of Yb2O3 and Lu2O3 with temperature is linear within experimental error from room temperature to the melting point, with mean thermal expansion coefficients (8.5 ± 0.6) · 10-6 K-1 and (7.7 ± 0.6) · 10-6 K-1, respectively. There is no indication of a superionic (Bredig) transition in the C-type structure or of a previously suggested Yb2O3 phase transformation to hexagonal phase prior to melting.

  17. Structural and spectroscopic diagnosis of Eu:ZnO and Eu:Yb:ZnO glass and ceramics.

    Science.gov (United States)

    Bahadur, A; Dwivedi, Y; Rai, S B

    2012-06-01

    Eu and Eu:Yb codoped ZnO nanocrystals embedded in B(2)O(3) glass matrix were synthesized and their structural, optical properties were discussed. On excitation with 532 nm laser radiation intense orange/red emissions from Eu(3+) ions were observed. The fluorescence intensity was found to enhance on annealing. Frequency upconversion emissions from Eu(3+) ions were observed in presence of Yb(3+) ions on excitation with NIR (976 nm) laser. The enhancement in emission intensity was explained and the photo-physics involved is linked with the unique structural properties of the crystallites formed. Ion interactions and the different energy transfer parameters were also calculated. Copyright © 2012 Elsevier B.V. All rights reserved.

  18. A general way of analyzing EPR spectroscopy for a pair of magnetically equivalent lanthanide ions in crystal: A case study of BaY2F8:Yb3+ crystal

    Science.gov (United States)

    Liu, Honggang; Zheng, Wenchen

    2018-01-01

    Electron paramagnetic resonance (EPR) is an important tool to study the complex interactions (e.g., exchange and magnetic dipole-dipole interactions) for a pair of lanthanide (Ln) ions in crystals. How to analyze these EPR spectra and obtain the strength of each interaction is a challenge for experimentalists. In this work, a general way of calculating the EPR lines for two magnetically equivalent Ln ions is given by us to solve this problem. In order to explain their EPR spectra and obtain exchange interaction parameters Ji (i = x, y, z) between them, we deduce the analytic formulas for computing the angular dependent EPR lines for such Ln pairs under the condition of weak coupling (|Ji| ≪ hv, where v is the microwave frequency in the EPR experiment) and set up the spin-Hamiltonian energy matrix that should be diagonalized to obtain these lines if intermediate (|Ji| ˜ hv) and strong (|Ji| > hv) couplings are encountered. To verify our method, the experimental EPR spectra for the Yb3+ doped BaY2F8 crystal are considered by us and the EPR lines from the isolated Yb3+ ion and Yb3+-Yb3+ pair with distance R equal to 0.371 nm are identified clearly. Moreover, exchange interaction parameters (Jx ≈ -0.04 cm-1, Jy ≈ -0.24 cm-1, and Jz ≈ -0.1 cm-1) for such a pair are also determined by our calculations. This case study demonstrates that the theoretical method given in this work would be useful and could be applied to understand interactions between Ln ions in crystals.

  19. 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)

  20. 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)

  1. New members of the A2 M ‧ M2″ structure family (A=Ca, Sr, Yb, La; M ‧ = In , Sn , Pb; M ″ = Si , Ge)

    Science.gov (United States)

    Jehle, Michael; Dürr, Ines; Fink, Saskia; Lang, Britta; Langenmaier, Michael; Steckhan, Julia; Röhr, Caroline

    2015-01-01

    The new mixed tetrelides Sr2PbGe2 and Yb2SnGe2, several mixed Ca/Sr (AII) germanides A2II (Sn, Pb)Ge2 and two polymorphs of La2 InSi2 represent new members of the general structure family of ternary alkaline-earth/lanthanoid main group silicides/germanides A2 M ‧ M2″ (M ‧ = In , Sn , Pb ; M ″ = Si , Ge). All compounds were synthesized from melts of the elements and their crystal structures have been determined by means of single crystal X-ray diffraction. Sr2PbGe2 (Cmmm, a=402.36(11), b=1542.3(4), c=463.27(10) pm) crystallizes with the Mn2AlB2 -type structure. In exhibiting infinite planar Ge zig-zag chains, it represents one border of the compound series. The other borderline case, where only [Ge2 ] dumbbells are left as Ge building units, is represented by the Ca/Yb tin germanides Ca2SnGe2 and Yb2SnGe2 (Mo2FeB2 -type; P4/mbm, a=748.58(13)/740.27(7), c=445.59(8)/435.26(5) pm). In between these two border structures compounds with variable Si/Ge chain lengths could be obtained by varying the averaged size of the AII cations: Ca0.45Sr1.55PbGe2 (new structure type; Pbam, a=791.64(5), b=2311.2(2), c=458.53(3) pm) contains planar six-membered chain segments [Ge6 ]. Tetrameric pieces [Ge4 ] are the conspicuous structure elements in Ca1.16Sr0.84SnGe2 and La2 InSi2 (La2InNi2 -type; Pbam, a=781.01(2)/762.01(13), b=1477.95(3)/1494.38(6), c=457.004(9)/442.1(3) pm). The tetragonal form of 'La2 In Si2‧ (exact composition: La2In1.07Si1.93, P4/mbm, a=1309.11(12), c=443.32(4) pm) also crystallizes in a new structure type, containing only [Si3 ] trimers as cutouts of the planar chains. In all structures the Si/Ge zig-zag chains/chain segments are connected by In/Sn/Pb atoms to form planar M layers, which are separated by pure A layers. Band structure calculations within the FP-LAPW DFT approach together with the Zintl formalism, extended by the presence of hypervalent bonding of the heavier M ‧ elements, give insight into the chemical bonding of this series of p

  2. Crystal structure and magnetic susceptibility of UOSe single crystals

    International Nuclear Information System (INIS)

    Kaczorowski, D.; Muenster Univ.; Poettgen, R.; Jeitschko, W.; Gajek, Z.; Zygmunt, A.

    1993-01-01

    The crystal structure and magnetic susceptibility behaviour of UOSe single crystals have been studied. UOSe crystalizes in the tetragonal PbFC1-type structure (space group P4/nmm) with the lattice parameters: a = 390.38(5) pm and c = 698.05(9) pm. It orders antiferromagnetically at T N =100±2 K and exhibits a very strong anisotropy in the susceptibility vs temperature variation. The magnetic and thermodynamic properties of UOSe are successfully interpreted in the framework of a perturbative ab initio crystal field approach. (Author)

  3. Crystal structure and magnetic susceptibility of UOSe single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Kaczorowski, D. (Polish Academy of Sciences, Wroclaw (Poland). Inst. for Low Temperature and Structure Research Muenster Univ. (Germany). Anorganisch-Chemisches Inst.); Poettgen, R.; Jeitschko, W. (Muenster Univ. (Germany). Anorganisch-Chemisches Inst.); Gajek, Z.; Zygmunt, A. (Polish Academy of Sciences, Wroclaw (Poland). Inst. for Low Temperature and Structure Research)

    1993-01-01

    The crystal structure and magnetic susceptibility behaviour of UOSe single crystals have been studied. UOSe crystalizes in the tetragonal PbFC1-type structure (space group P4/nmm) with the lattice parameters: a = 390.38(5) pm and c = 698.05(9) pm. It orders antiferromagnetically at T[sub N]=100[+-]2 K and exhibits a very strong anisotropy in the susceptibility vs temperature variation. The magnetic and thermodynamic properties of UOSe are successfully interpreted in the framework of a perturbative ab initio crystal field approach. (Author).

  4. Numerical Modelling Of Thermal And Structural Phenomena In Yb:YAG Laser Butt-Welded Steel Elements

    Directory of Open Access Journals (Sweden)

    Kubiak M.

    2015-06-01

    Full Text Available The numerical model of thermal and structural phenomena is developed for the analysis of Yb:YAG laser welding process with the motion of the liquid material in the welding pool taken into account. Temperature field and melted material velocity field in the fusion zone are obtained from the numerical solution of continuum mechanics equations using Chorin projection method and finite volume method. Phase transformations in solid state are analyzed during heating and cooling using classical models of the kinetics of phase transformations as well as CTA and CCT diagrams for welded steel. The interpolated heat source model is developed in order to reliably reflect the real distribution of Yb:YAG laser power obtained by experimental research on the laser beam profile.

  5. 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

  6. Investigating the evolution of local structure around Er and Yb in ZnO:Er and ZnO:Er, Yb on annealing using X-ray absorption spectroscopy

    Science.gov (United States)

    Anjana, R.; Jayaraj, M. K.; Yadav, A. K.; Jha, S. N.; Bhattacharyya, D.

    2018-04-01

    The local structure around Er and Yb centre in ZnO favouring upconversion luminescence was studied using EXAFS (Extended X-ray absorption fine structure spectroscopy). Due to the ionic radii difference between Zn and Er, Yb ions, the dopants cannot replace Zn in the ZnO lattice properly. Er2O3 and Yb2O3 impurity phases are formed at the grain boundaries of ZnO. It is found that the local structure around the Er centre in ZnO is modified on annealing in air. The symmetry around both erbium and ytterbium reduces with increase in annealing temperature. Symmetry reduction will favour the intra-4f transition and the energy transitions causing upconversion luminescence. By fitting the EXAFS data with theoretically simulated data, it is found that the Er centre forms a local structure similar to C4ν symmetry which is a distorted octahedron. On annealing the sample to 1200 °C, all the erbium centres are transformed to C4ν symmetry causing enhanced upconversion emission. Yb centre has also been modified on annealing. The decrease in co-ordination number with annealing temperature will decrease the symmetry and increase the near infrared absorption cross section. The decrease in symmetry around both the erbium and ytterbium centre and formation of C4ν symmetry around Er centre is the reason behind the activation of upconversion luminescence with high temperature annealing in both Er doped and Er, Yb co-doped ZnO samples. The study will be useful for the synthesis of high efficiency upconversion materials.

  7. Two Clock Transitions in Neutral Yb for the Highest Sensitivity to Variations of the Fine-Structure Constant

    Science.gov (United States)

    Safronova, Marianna S.; Porsev, Sergey G.; Sanner, Christian; Ye, Jun

    2018-04-01

    We propose a new frequency standard based on a 4 f146 s 6 p P0 3 -4 f136 s25 d (J =2 ) transition in neutral Yb. This transition has a potential for high stability and accuracy and the advantage of the highest sensitivity among atomic clocks to variation of the fine-structure constant α . We find its dimensionless α -variation enhancement factor to be K =-15 , in comparison to the most sensitive current clock (Yb+ E 3 , K =-6 ), and it is 18 times larger than in any neutral-atomic clocks (Hg, K =0.8 ). Combined with the unprecedented stability of an optical lattice clock for neutral atoms, this high sensitivity opens new perspectives for searches for ultralight dark matter and for tests of theories beyond the standard model of elementary particles. Moreover, together with the well-established 1S0-3P0 transition, one will have two clock transitions operating in neutral Yb, whose interleaved interrogations may further reduce systematic uncertainties of such clock-comparison experiments.

  8. Comparative study on upconversion luminescence and temperature sensing of α- and β-NaYF{sub 4}:Yb{sup 3+}/Er{sup 3+} nano-/micro-crystals derived from a microwave-assisted hydrothermal route

    Energy Technology Data Exchange (ETDEWEB)

    Tong, Lili [Department of Physics, Dalian Maritime University, Dalian 116026 (China); Li, Xiangping, E-mail: lixp@dlmu.edu.cn [Department of Physics, Dalian Maritime University, Dalian 116026 (China); Hua, Ruinian [College of Life Science, Dalian Nationalities University, Dalian 116600 (China); Li, Xuejing; Zheng, Hui; Sun, Jiashi; Zhang, Jinsu; Cheng, Lihong [Department of Physics, Dalian Maritime University, Dalian 116026 (China); Chen, Baojiu, E-mail: chenmbj@sohu.com [Department of Physics, Dalian Maritime University, Dalian 116026 (China)

    2015-11-15

    Yb{sup 3+}/Er{sup 3+} co-doped α- and β-phase NaYF{sub 4} nano-/micro-crystals were prepared through a microwave-assisted hydrothermal route. The crystal structure and microscopic morphology of the samples were characterized by means of X-ray diffraction (XRD) and scanning electron microscopy (SEM). Frequency upconverted emissions from the two thermally coupled excited state {sup 2}H{sub 11/2} and {sup 4}S{sub 3/2} levels of Er{sup 3+} in both phases of phosphors were recorded at temperatures ranging from room temperature to 573 K under 980 nm infrared laser excitation. The time scanning upconversion spectra were investigated in detail to reveal the thermal effect induced by laser irradiation and the luminescent thermal stability of the two phases NaYF{sub 4} polycrystals. Comparison of the upconversion luminescence and the sensitivity between the two phases NaYF{sub 4} polycrystals indicated that β-phase NaYF{sub 4} won much stronger luminescent intensity, better luminescent thermal stability, and higher temperature sensitivity. - Highlights: • Yb{sup 3+}/Er{sup 3+} codoped NaYF{sub 4} were prepared by a microwave-assisted hydrothermal route. • The UC luminescence and temperature sensing properties were studied. • Comparison of the UCL and the sensitivity between α- and β-phase samples were done. • Thermal effect and UCL thermo-stability were studied by time scanning UCL spectra. • β-phase sample won much better luminescent and temperature sensing properties.

  9. Crystal growth and luminescence properties of Yb-doped Gd.sub.3./sub.Al.sub.2./sub.Ga.sub.3./sub.O.sub.12./sub. infra-red scintillator

    Czech Academy of Sciences Publication Activity Database

    Suzuki, A.; Kurosawa, S.; Nagata, S.; Yamamura, T.; Pejchal, Jan; Yamaji, A.; Yokota, Y.; Shirasaki, K.; Homma, Y.; Aoki, D.; Shikama, T.; Yoshikawa, A.

    2014-01-01

    Roč. 36, č. 9 (2014), s. 1484-1487 ISSN 0925-3467 Institutional support: RVO:68378271 Keywords : infra-red scintillator * radiation therapy * Yb:GAGG * bulk crystal Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 1.981, year: 2014

  10. 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.

  11. The simplest representative of a complex series. The Hg-rich amalgam Yb_1_1Hg_5_4

    International Nuclear Information System (INIS)

    Tambornino, Frank; Hoch, Constantin

    2017-01-01

    Yb_1_1Hg_5_4 is a new member of a series of amalgams with composition close to MHg_5. Its crystal structure was solved and refined on the basis of single crystal data. The structure model was confirmed with a Rietveld refinement. Yb_1_1Hg_5_4 has the first crystal structure in this family in which no disorder effects such as mixed occupation, split positions or superstructure formation is observed. It therefore can be regarded as a parent structure for all other amalgams. The crystal structure of Yb_1_1Hg_5_4 can be derived from the Gd_1_4Ag_5_1 structure type, the aristotype of this family. We give a detailed crystal structure description for Yb_1_1Hg_5_4 and discuss it in the context of the further known crystal structures closely related. A ranking within this structure family can be established by calculating features for the structural complexity for all structures, including the individual disorder phenomena.

  12. The simplest representative of a complex series. The Hg-rich amalgam Yb{sub 11}Hg{sub 54}

    Energy Technology Data Exchange (ETDEWEB)

    Tambornino, Frank; Hoch, Constantin [LMU Muenchen (Germany). Dept. Chemie

    2017-09-01

    Yb{sub 11}Hg{sub 54} is a new member of a series of amalgams with composition close to MHg{sub 5}. Its crystal structure was solved and refined on the basis of single crystal data. The structure model was confirmed with a Rietveld refinement. Yb{sub 11}Hg{sub 54} has the first crystal structure in this family in which no disorder effects such as mixed occupation, split positions or superstructure formation is observed. It therefore can be regarded as a parent structure for all other amalgams. The crystal structure of Yb{sub 11}Hg{sub 54} can be derived from the Gd{sub 14}Ag{sub 51} structure type, the aristotype of this family. We give a detailed crystal structure description for Yb{sub 11}Hg{sub 54} and discuss it in the context of the further known crystal structures closely related. A ranking within this structure family can be established by calculating features for the structural complexity for all structures, including the individual disorder phenomena.

  13. The effect of micro-structure on upconversion luminescence of Nd3+/Yb3+ co-doped La2O3-TiO2-ZrO2 glass-ceramics

    Science.gov (United States)

    Zhang, Minghui; Wen, Haiqin; Pan, Xiuhong; Yu, Jianding; Jiang, Meng; Yu, Huimei; Tang, Meibo; Gai, Lijun; Ai, Fei

    2018-03-01

    Nd3+/Yb3+ co-doped La2O3-TiO2-ZrO2 glasses have been prepared by aerodynamic levitation method. The glasses show high refractive index of 2.28 and Abbe number of 18.3. Glass-ceramics heated at 880 °C for 50 min perform the strongest upconversion luminescence. X-ray diffraction patterns of glass-ceramics with different depths indicate that rare earth ions restrain crystallization. Body crystallization mechanism mixed with surface crystallization is confirmed in the heat treatment. Surface crystals achieve priority to grow, resulting in important effects on upconversion luminescence. The results of atomic force microscope and scanning electron microscope indicate that crystal particles with uniform size distribute densely and homogenously on the surface and large amount of glass matrix exists in the glass ceramics heated at 880 °C for 50 min. Crystals in the glass-ceramics present dense structure and strong boundaries, which can reduce the mutual nonradiative relaxation rate among rare earth ions and then improve upconversion luminescence effectively. Based on micro-structural study, the mechanism that upconversion luminescence can be improved by heat treatment has been revealed. The results of micro-structural analysis agree well with the spectra.

  14. 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

  15. 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.

  16. NIR luminescent Er{sup 3+}/Yb{sup 3+} co-doped SiO{sub 2}-ZrO{sub 2} nanostructured planar and channel waveguides: Optical and structural properties

    Energy Technology Data Exchange (ETDEWEB)

    Cunha, Cesar dos Santos [Departamento de Quimica, Faculdade de Filosofia, Ciencias e Letras de Ribeirao Preto, Universidade de Sao Paulo, Av. Bandeirantes, 3900, 14040-901, Ribeirao Preto/SP (Brazil); Ferrari, Jefferson Luis [Grupo de Pesquisa em Quimica de Materiais - (GPQM), Departamento de Ciencias Naturais, Universidade Federal de Sao Joao Del Rei, Campus Dom Bosco, Praca Dom Helvecio, 74, 36301-160, Sao Joao Del Rei, MG (Brazil); Oliveira, Drielly Cristina de [Departamento de Quimica, Faculdade de Filosofia, Ciencias e Letras de Ribeirao Preto, Universidade de Sao Paulo, Av. Bandeirantes, 3900, 14040-901, Ribeirao Preto/SP (Brazil); Maia, Lauro June Queiroz [Grupo Fisica de Materiais, Instituto de Fisica, UFG, Campus Samambaia, Caixa Postal 131, 74001-970, Goiania/GO (Brazil); Gomes, Anderson Stevens Leonidas [Departamento de Fisica, Universidade Federal de Pernambuco, Cidade Universitaria, Recife/PE, 50670-901 (Brazil); Ribeiro, Sidney Jose Lima [Laboratorio de Materiais Fotonicos, Instituto de Quimica, UNESP, Caixa Postal 355, 14801-970, Araraquara/SP (Brazil); and others

    2012-09-14

    Optical and structural properties of planar and channel waveguides based on sol-gel Er{sup 3+} and Yb{sup 3+} co-doped SiO{sub 2}-ZrO{sub 2} are reported. Microstructured channels with high homogeneous surface profile were written onto the surface of multilayered densified films deposited on SiO{sub 2}/Si substrates by a femtosecond laser etching technique. The densification of the planar waveguides was evaluated from changes in the refractive index and thickness, with full densification being achieved at 900 Degree-Sign C after annealing from 23 up to 500 min, depending on the ZrO{sub 2} content. Crystal nucleation and growth took place together with densification, thereby producing transparent glass ceramic planar waveguides containing rare earth-doped ZrO{sub 2} nanocrystals dispersed in a silica-based glassy host. Low roughness and crack-free surface as well as high confinement coefficient were achieved for all the compositions. Enhanced NIR luminescence of the Er{sup 3+} ions was observed for the Yb{sup 3+}-codoped planar waveguides, denoting an efficient energy transfer from the Yb{sup 3+} to the Er{sup 3+} ion. Highlights: Black-Right-Pointing-Pointer Sol-gel high NIR luminescent nanostructured planar and channel waveguides. Black-Right-Pointing-Pointer Microstructured channels written by a femtosecond laser etching technique. Black-Right-Pointing-Pointer Transparent glass ceramic with rare earth-doped ZrO{sub 2} nanocrystals in a silica host. Black-Right-Pointing-Pointer Enhanced NIR luminescence, efficient energy transfer from the Yb{sup 3+} to the Er{sup 3+} ion. Black-Right-Pointing-Pointer New planar channel waveguides to be applied as EDWA in the C telecommunication band.

  17. Electronic structure and magnetic ordering of the unconventional antiferromagnet Yb3Pt4

    KAUST Repository

    Schwingenschlögl, Udo

    2009-12-01

    Applying density functional theory within the generalized gradient approximation, we investigate the electronic and magnetic properties of the intermetallic rare-earth system Yb3Pt4. This material recently has been put forward as host for quantum criticality, while details of the magnetic ordering could not be established (Bennett N. C.et al., J. Magn. & Magn. Mater., 321 (2009) 2021). In this context, we investigate the effect of spin-orbit coupling and compare various spin patterns from the energetic point of view, which enables us to determine the electronic ground state of Yb3Pt4. The assumption of an elementary superexchange mechanism yields a magnetic-coupling constant in good agreement with the experimental ordering temperature. Copyright © 2009 EPLA.

  18. Electronic structure and magnetic ordering of the unconventional antiferromagnet Yb3Pt4

    KAUST Repository

    Schwingenschlö gl, Udo; Gó mez, Javier Alexandra M; Grau-Crespo, Ricardo

    2009-01-01

    Applying density functional theory within the generalized gradient approximation, we investigate the electronic and magnetic properties of the intermetallic rare-earth system Yb3Pt4. This material recently has been put forward as host for quantum criticality, while details of the magnetic ordering could not be established (Bennett N. C.et al., J. Magn. & Magn. Mater., 321 (2009) 2021). In this context, we investigate the effect of spin-orbit coupling and compare various spin patterns from the energetic point of view, which enables us to determine the electronic ground state of Yb3Pt4. The assumption of an elementary superexchange mechanism yields a magnetic-coupling constant in good agreement with the experimental ordering temperature. Copyright © 2009 EPLA.

  19. Yb{sup 3+}:Sr{sub 5}(VO{sub 4}){sub 3}F: Crystal growth, spectroscopic characterization and laser development; Yb{sup 3+}:Sr{sub 5}(VO{sub 4}){sub 3}F: Crescimento, caracterizacao espectroscopica e desenvolvimento do laser

    Energy Technology Data Exchange (ETDEWEB)

    Bustamante, Andrea Nora Pino

    1999-07-01

    Crystal growth, spectroscopic characterization and laser development of Yb{sup 3+}:SVAP [Sr{sub 5}(VO{sub 4}){sub 3}F] was performed to demonstrate for the first time, operation of tunable laser emission centered at 1120 nm. Initially, SVAP crystals were grown with high dopant concentrations, up to 6.0 mol % of Yb{sub 2} O{sub 3} in the melt, in order to investigate the material for potential laser operation at a new laser wavelength. Additional research was performed to alleviate highly doped SVAP crystals of defects previously observed. Basic spectroscopic characterization including absorption and luminescent properties were measured to better understand the behavior of Yb{sup 3+} ions in SVAP. Based upon these studies, discussion of the 1120 nm laser transition is presented as it arises from a ground state vibrational level. Investigations of the charge compensation process and the optical parameters as a function of dopant concentration are also presented. The laser development of Yb{sup 3+}:SVAP included continuous and pulsed modes of operation of the 1044 nm and 1120 nm transitions. Initial laser action of the 1044 nm transition was achieved using a Yi: Saphire laser pump source in order to compare with previously results. Further development of a diode-pumped Yb{sup 3+}:SVAP laser system demonstrated continuously tunable laser operation from 1103 nm for the first time. The laser investigations also proved that this high gain media does provide continuous wave laser action at 1044 nm and 1120 simultaneously without significant gain depletion. (author)

  20. 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.

  1. 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.

  2. A unified calculation of the optical spectral band positions and electron paramagnetic resonance spectral data for Yb3+ in InP semiconductor

    International Nuclear Information System (INIS)

    Feng Wenlin; Zheng Wenchen; Liu Honggang; Li, X.M.

    2011-01-01

    Highlights: → We found a energy matrix of 4f 13 ion in cubic crystals and external magnetic field. → Optical and EPR data of Yb 3+ : InP are explained by diagonalizing the energy matrix. → Signs of hyperfine structure constants A( 171 Yb 3+ ) and A( 173 Yb 3+ ) are determined. - Abstract: The complete energy matrix for a 4f 13 ion in cubic crystals and under an external magnetic field is established by means of the irreducible tensor operator and/or equivalent operator methods. By diagonalizing the energy matrix, four optical spectrum band positions and three spin-Hamiltonian parameters [g factor and hyperfine structure constants A( 171 Yb 3+ ) and A( 173 Yb 3+ )] for Yb 3+ in InP semiconductor are calculated together. The calculated results are in good agreement with the experimental values. The signs of hyperfine structure constants A( 171 Yb 3+ ) and A( 173 Yb 3+ ) are determined from the calculations. The results are discussed.

  3. Glass-ceramic nuclear waste forms obtained by crystallization of SiO 2-Al 2O 3-CaO-ZrO 2-TiO 2 glasses containing lanthanides (Ce, Nd, Eu, Gd, Yb) and actinides (Th): Study of the crystallization from the surface

    Science.gov (United States)

    Loiseau, P.; Caurant, D.

    2010-07-01

    Glass-ceramic materials containing zirconolite (nominally CaZrTi 2O 7) crystals in their bulk can be envisaged as potential waste forms for minor actinides (Np, Am, Cm) and Pu immobilization. In this study such matrices are synthesized by crystallization of SiO 2-Al 2O 3-CaO-ZrO 2-TiO 2 glasses containing lanthanides (Ce, Nd, Eu, Gd, Yb) and actinides (Th) as surrogates. A thin partially crystallized layer containing titanite and anorthite (nominally CaTiSiO 5 and CaAl 2Si 2O 8, respectively) growing from glass surface is also observed. The effect of the nature and concentration of surrogates on the structure, the microstructure and the composition of the crystals formed in the surface layer is presented in this paper. Titanite is the only crystalline phase able to significantly incorporate trivalent lanthanides whereas ThO 2 precipitates in the layer. The crystal growth thermal treatment duration (2-300 h) at high temperature (1050-1200 °C) is shown to strongly affect glass-ceramics microstructure. For the system studied in this paper, it appears that zirconolite is not thermodynamically stable in comparison with titanite growing form glass surface. Nevertheless, for kinetic reasons, such transformation (i.e. zirconolite disappearance to the benefit of titanite) is not expected to occur during interim storage and disposal of the glass-ceramic waste forms because their temperature will never exceed a few hundred degrees.

  4. Photonic Crystal Laser-Driven Accelerator Structures

    International Nuclear Information System (INIS)

    Cowan, B

    2004-01-01

    The authors discuss simulated photonic crystal structure designs for laser-driven particle acceleration. They focus on three-dimensional planar structures based on the so-called ''woodpile'' lattice, demonstrating guiding of a speed-of-light accelerating mode by a defect in the photonic crystal lattice. They introduce a candidate geometry and discuss the properties of the accelerating mode. They also discuss the linear beam dynamics in the structure present a novelmethod for focusing the beam. In addition they describe ongoing investigations of photonic crystal fiber-based structures

  5. Structural, thermal, and optical properties of Er3+/Yb3+ co-doped oxyhalide tellurite glasses, glass-ceramics and ceramics

    International Nuclear Information System (INIS)

    Joshi, C.; Rai, R.N.; Rai, S.B.

    2012-01-01

    Glass-ceramics and ceramics containing nano-crystals of different phases doped with Er 3+ /Yb 3+ ions have been successfully prepared by heat treatment of the precursor oxyhalide glasses synthesized by the melt-quench method. X-ray diffraction patterns and transmission electron microscopy (TEM) images verify the precipitation of nano-crystals. Emission of Er 3+ enhances several times when Yb 3+ ion is added with the matrix. The Stark splitting and the intensity of different emission bands increase to a great extent when we approach to ceramics from glasses via glass-ceramics. The intensity of the blue and green emission bands increases much faster than the red and NIR emission bands. Intense upconversion emission observed by the naked eye has been quantified in terms of standard chromaticity diagram (CIE). Power dependence study shows that the upconversion of NIR radiation to visible radiation takes place mainly via photon avalanche (PA) process.

  6. SrAu{sub 4.76}In{sub 1.24} with YbMo{sub 2}Al{sub 4}-type structure

    Energy Technology Data Exchange (ETDEWEB)

    Muts, Ihor [Ivan Franko National Univ., Lviv (Ukraine). Inorganic Chemistry Dept.; Muenster Univ. (Germany). Inst. fuer Anorganische und Analytische Chemie; Matar, Samir F. [CNRS, Univ. de Bordeaux, Pessac (France). ICMCB; Rodewald, Ute C.; Poettgen, Rainer [Muenster Univ. (Germany). Inst. fuer Anorganische und Analytische Chemie; Zaremba, Vasyl' I. [Ivan Franko National Univ., Lviv (Ukraine). Inorganic Chemistry Dept.

    2011-10-15

    The gold-rich intermetallic compound SrAu{sub 4.76}In{sub 1.24} was synthesized by high-frequence-melting of the elements in a sealed tantalum tube and subsequent annealing. The structure was refined from single-crystal X-ray diffraction data: YbMo{sub 2}Al{sub 4}-type, I4/mmm, Z = 2, a = 718.77(7), c = 552.79(9) pm, wR2 = 0.0760, 149 F{sup 2} values and 11 parameters. The 4d (0.62 In + 0.38 Au) Wyckoff position shows mixed occupancy leading to the composition SrAu{sub 4.76}In{sub 1.24} for the investigated crystal. The strontium atoms are located in a large cage built up by 12 Au + 8 In atoms. The gold and indium atoms show segregation into substructures. The striking structural motifs are Au4 squares (278 pm Au-Au) and indium chains (276 pm In-In). The squares and chains are connected via weaker Au-Au (299 pm) and Au-In (295 pm) bonds to a three-dimensional network. The In chains show the motif of rod packing. Electronic structure calculations show anisotropy within the structure with different responses to compressions along In-In chains and Au planes, also illustrated by the electron localization contour plots. The metallic behavior is found to be of itinerant electron type (like Cu), and the chemical bonding includes stabilizing Au-In interactions. (orig.)

  7. The contribution of valence unstable ytterbium states into kinetic properties of YbNi{sub 2-x}Ge{sub 2+x} and YbCu{sub 2-x}Si{sub 2+x}

    Energy Technology Data Exchange (ETDEWEB)

    Kuzhel, B.C. [Department of Physics, Ivan Franko National University of Lviv, 50 Dragomanow Str., 79005, Lviv (Ukraine)]. E-mail: kuzhelb@org.lviv.net; Shcherba, I.D. [Department of Physics, Ivan Franko National University of Lviv, 50 Dragomanow Str., 79005, Lviv (Ukraine); Institute of Techniques, Academy of Pedagogy, Podchorozych 2, 30-084, Krakow (Poland); Kravchenko, I.I. [Department of Physics, University of Florida, P.O. Box 118440, Gainesville, FL 32611 (United States)]. E-mail: kravch@phys.ufl.edu

    2006-11-30

    The intermetalic YbNi{sub 2-x}Ge{sub 2+x} (-0.25>=x>=0.25) and YbCu{sub 2-x}Si{sub 2+x} (-0.20>=x>=0.20) alloy systems (CeGa{sub 2}Al{sub 2} -type crystal structure) were studied by measuring X-ray absorption and diffraction at room temperatures as well as electrical resistivity and thermopower in the 4.2-300K temperature range. The temperature dependence of the contribution of valence unstable Yb ions to the total electrical resistance has been analyzed. The qualitative estimation of this contribution has been performed by utilizing the following equation:{delta}{rho}{sub Yb}(T)={rho}{sub exp}(T)-{rho}{sub YbCu{sub 2}Ge{sub 2}}(T)-{delta}{rho}{sub 4.2K},where {delta}{rho}{sub YbCu{sub 2}Ge{sub 2}}(T) is the temperature dependence of YbCu{sub 2}Ge{sub 2} electrical resistance, {delta}{rho}{sub 4.2}={rho}{sub 4.2}(exp)-{rho}{sub 4.2}(YbCu{sub 2}Ge{sub 2})

  8. The contribution of valence unstable ytterbium states into kinetic properties of YbNi2-xGe2+x and YbCu2-xSi2+x

    International Nuclear Information System (INIS)

    Kuzhel, B.C.; Shcherba, I.D.; Kravchenko, I.I.

    2006-01-01

    The intermetalic YbNi 2-x Ge 2+x (-0.25>=x>=0.25) and YbCu 2-x Si 2+x (-0.20>=x>=0.20) alloy systems (CeGa 2 Al 2 -type crystal structure) were studied by measuring X-ray absorption and diffraction at room temperatures as well as electrical resistivity and thermopower in the 4.2-300K temperature range. The temperature dependence of the contribution of valence unstable Yb ions to the total electrical resistance has been analyzed. The qualitative estimation of this contribution has been performed by utilizing the following equation:Δρ Yb (T)=ρ exp (T)-ρ YbCu 2 Ge 2 (T)-Δρ 4.2K ,where Δρ YbCu 2 Ge 2 (T) is the temperature dependence of YbCu 2 Ge 2 electrical resistance, Δρ 4.2 =ρ 4.2 (exp)-ρ 4.2 (YbCu 2 Ge 2 )

  9. Spin reorientation behavior in Yb doped YMnO3

    International Nuclear Information System (INIS)

    Sharma, Neetika; Das, A.

    2014-01-01

    RMnO 3 with smaller rare-earths ions (R = Ho to Lu and Y) crystallize in the non-centrosymmetric hexagonal space group P6 3 cm. The magnetic structure of RMnO 3 compounds with (R=Er,Yb.Lu) are described by irreducible representations (IR) Γ 2,4 and Γ 1,3 for those with higher ionic radii (R=Ho,Y,Y-Er). Of recent the magnetic structure of YMnO 3 has been found to be better described by Γ 3 + Γ 4 IR. YbMnO 3 is another hexagonal manganite, with almost similar transition temperature, and basically shares all the physical properties of YMnO 3 , except for the magnetic structure. The magnetic structure of YbMnO 3 can be explained by Γ 2 or Γ 4 . The non collinear nature of magnetic ordering in these compounds arises due to the frustration inherent in these compounds. In this study we have probed the effect of a magnetic ion (Yb) on the magnetic structure of these frustrated isostructural compounds

  10. Up-conversion and near infrared luminescence in Er3+/Yb3+ co-doped glass-ceramic containing MgGa2O4 nano-crystals

    International Nuclear Information System (INIS)

    Sun, Jiaju; Yu, Lixin; Li, Fuhai; Wei, Shuilin; Li, Songchu

    2016-01-01

    The MgO–Ga 2 O 3 –SiO 2 (MG-S) glasses and nanocrystalline glass-ceramics (GCs) containing MgGa 2 O 4 nanocrystals codoped with Er 3+ and Yb 3+ were prepared by a simple sol–gel method. The formation of MgGa 2 O 4 nanocrystals in the GCs was confirmed by the X-ray diffraction (XRD). Their morphology was investigated applying high-resolution transmission electron microscopy (HRTEM). Stark splitting of near infrared (NIR) and up-conversion (UC) emission implies that the Er 3+ is incorporated into MgGa 2 O 4 nanocrystals. The effect of the MgO, Ga 2 O 3 content and sintering temperature on the structure of the prepared samples was systematically studied. Under 980 nm excitation, intense UC and NIR emission (1530 nm) were observed in the MG-S GCs by efficient energy transfer from Yb 3+ to Er 3+ . The two-photon process was confirmed to be responsible for both the green and red UC emissions. - Highlights: • It is interesting that the CIE chromaticity coordinates of the several prepared CaMO 4 :Eu samples by a hydrothermal method are very close to the standard of white light.

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

    Indian Academy of Sciences (India)

    The design and construction of ... dination polymers. It is difficult to design coordination .... The first endotherm at about 180 ... graphic data for coordination polymer 1. ... Sheldrick G M 1997 SHELXS-97: Program for solution of crystal structures ...

  12. imide, crystal structure, thermal and dielectric studies

    Indian Academy of Sciences (India)

    methyl imidazolium methylidene bis(trifluoromethanesulfonyl)imide, crystal structure, thermal and dielectric studies. BOUMEDIENE HADDAD1,2,3,∗, TAQIYEDDINE MOUMENE2, DIDIER VILLEMIN1,. JEAN-FRANÇOIS LOHIER1 and EL-HABIB ...

  13. 1.8 μm luminescent properties and energy transfer of Yb{sup 3+}/Tm{sup 3+} co-doped α-NaYF{sub 4} single crystals

    Energy Technology Data Exchange (ETDEWEB)

    Feng, Zhigang [Key Laboratory of Photo-electronic Materials, Ningbo University, Ningbo, Zhejiang, 315211 (China); Xia, Haiping, E-mail: hpxcm@nbu.edu.cn [Key Laboratory of Photo-electronic Materials, Ningbo University, Ningbo, Zhejiang, 315211 (China); Wang, Cheng; Zhang, Zhixiong; Jiang, Dongsheng; Zhang, Jian; He, Shinan; Tang, Qingyang; Sheng, Qiguo; Gu, Xuemei; Zhang, Yuepin [Key Laboratory of Photo-electronic Materials, Ningbo University, Ningbo, Zhejiang, 315211 (China); Chen, Baojiu [Department of Physics, Dalian Maritime University, Dalian, Liaoning Province, 116026 (China); Jiang, Haochuan, E-mail: jianghaochuan@nimte.ac.cn [Ningbo Institute of Materials Technology and Engineering, The Chinese Academy of Sciences, Ningbo, Zhejiang, 315211 (China)

    2016-09-25

    This paper reports on successful preparation of α-NaYF{sub 4} single crystals co-doped with ∼1.9 mol% Tm{sup 3+} and various concentrations (3.85 mol%, 7.69 mol%, 11.54 mol%, 15.38 mol%) of Yb{sup 3+} by using a flux-Bridgman method. The fluorescence decay curve was measured to investigate the luminescent properties of the Yb{sup 3+}/Tm{sup 3+} co-doped α-NaYF{sub 4}, and the energy transfer process from Yb{sup 3+} to Tm{sup 3+}; the J-O intensity parameters of Tm{sup 3+} were further calculated and analyzed according to the absorption spectra. Results show that, an intense 1.8 μm emission was achieved with Yb{sup 3+} as sensitizer for Tm{sup 3+} in the α-NaYF{sub 4} single crystal under the excitation of 980 nm LD (Laser Diode) because of the strong energy transfer from Yb{sup 3+} to Tm{sup 3+}. The maximum emission intensity at 1.8 μm is obtained at about 15.38 mol% doping concentration of Yb{sup 3+} when the concentration of Tm{sup 3+} ions is fixed at ∼1.90 mol% in the current research. Moreover, the calculated maximum value of emission cross section at 1.8 μm is 1.63 × 10{sup −20} cm{sup 2} for 3.85 mol% Yb{sup 3+}/1.9 mol% Tm{sup 3+} sample, and the obtained energy transfer rate (W{sub ET}) and energy transfer efficiency (η) are 1543 s{sup −1} and 83.8%, respectively. Our analysis of the fluorescence dynamics indicates that electric dipole-dipole interaction is dominant for the energy transfer from Yb{sup 3+} ions to Tm{sup 3+} ions by using Inokuti-Hirayama’s model. - Highlights: • The Tm{sup 3+}/Yb{sup 3+} co-doped α-NaYF{sub 4} single crystals were grown by Bridgman method. • The 1.8 μm emission intensity is obtained at 15.38 mol% Yb{sup 3+}/1.90 mol% Tm{sup 3+} sample. • The maximum value of emission cross section at 1.8 μm is 1.63 × 10{sup −20} cm{sup 2}. • The energy transfer rate is 1543 s{sup −1} and energy transfer efficiency is 83.8%. • The physical mechanism for energy transfer from Yb{sup 3+} to Tm{sup 3+} ions

  14. SYNTHESIS, CRYSTAL STRUCTURE AND MAGNETIC ...

    African Journals Online (AJOL)

    Preferred Customer

    Much of the current effort on such extended hybrid metal organic complexes is ... In this paper, we report the synthesis, single crystal X-ray diffraction analysis and ..... with g = 2.0 (0.37 cm3 mol−1 K), and smoothly increases to a value of 0.45 ...

  15. Effects of Sm3+/Yb3+ co-doping and temperature on the Raman, IR spectra and structure of [TeO2-GeO2-K2O-Sm2O3/Yb2O3] glasses

    International Nuclear Information System (INIS)

    Shaltout, I.; Badr, Y.

    2006-01-01

    Effects of Sm 3+ /Yb 3+ co-doping on Raman scattering, IR absorption, temperature dependence of the Raman spectra up to 210 o C and the structure of two glass systems of the composition (80TeO 2 -10GeO 2 -8K 2 O-2Sm 2 O 3 /Yb 2 O 3 ) is discussed. It was found that the addition of Yb 3+ to the glass very strongly enhances the intensities of the antistokes' Raman bands at 155, 375, 557 and 828 cm -1 and quenches both the intensities of the stokes' vibration modes of the TeO 4 units in the range of 120-770 cm -1 and the intensities of the OH - stretching vibration modes in the range of 2600-3300 cm -1 . Sm 2 O 3 /Yb 2 O 3 rare earth co-doping has a great influence on removing and/or changing the nature of the OH - groups. The appearance and splitting of the stretching vibration modes of the OH - groups at lower frequencies (2770, 2970 cm -1 ) for the Sm +3 singly doped glass sample, compared to the band at ∼3200 cm -1 for the Sm 3+ /Yb 3+ co-doped glass sample, suggested that the OH - groups are more strongly bonded and incorporated with the glass matrix for the singly doped glass. Heating the sample up continuously weakens the hydrogen bonding of the OH - groups to the glass matrix leading to creation of NBO and breakdown of the connectivity of the OH - groups to the TeO 4 , TeO 3+1 and TeO 3 structural units. Raman bands at 286, 477, 666 and 769 cm -1 were assigned to its respective vibrations of Te 2 O 7 , TeO 4 -4 species, the (Te-O-Te) bending vibrations of the TeO 4 triagonal bipyramids (tbps), the axial symmetric stretching vibration modes (Te ax -O) s with bridging oxygen BO atoms and to the (Te-O) nbo non-bridging stretching vibration modes of the TeO 3+1 and/or TeO 3 pyramids

  16. Magnetic susceptibility of YbN

    International Nuclear Information System (INIS)

    Zhou, Y.; Bowen, S.P.; Koelling, D.D.; Monnier, R.

    1991-01-01

    Applying the Zwicknagl, Zevin, and Fulde (ZZF) approximation for the spectral densities of the occupied and empty f states resulting from a degenerate-Anderson-impurity model, which incorporates crystal fields, we compute the low-temperature magnetic susceptibility of YbN. The model, in which each crystal-field level couples to the band states with its own hybridization function, has previously been successfully applied without the ZZF approximation to explain the specific-heat structure at low temperatures. The ZZF approximation removes the spurious zero-temperature behavior of the parent noncrossing approximation for the susceptibility. Surprisingly, even at the low crystal-field degeneracy (N=2) of YbN, the Shiba relation is very nearly satisfied. The appropriate experimental impurity susceptibility for comparison is extracted from the measurement by removing an empirical exchange interaction. The resultant Kondo temperature (T 0 =8.49 K) is consistent with previous specific-heat estimates (10--11 K), and the agreement with experiment is good

  17. Hyperfine structure and isotope shift of transitions in YbI using UV and deep-UV cw laser light and the angular distribution of fluorescence radiation

    NARCIS (Netherlands)

    Zinkstok, R.T.; van Duijn, E.J.; Witte, S.; Hogervorst, W.

    2002-01-01

    Using the third harmonic of a cw titanium:sapphire laser, the hyperfine structure (HFS) and isotope shift (IS) of three deep-UV transitions of neutral Yb have been measured for the first time. By exploiting the angular distribution of fluorescence radiation, accurate and complete results are

  18. Crystal structure from one-electron theory

    DEFF Research Database (Denmark)

    Skriver, H. L.

    1985-01-01

    The authors have studied the crystal structure of all the 3d, 4d, and 5d transition metals at zero pressure and temperature by means of the linear muffin-tin orbital method and Andersen's force theorem. They find that, although the structural energy differences seem to be overestimated by the the......The authors have studied the crystal structure of all the 3d, 4d, and 5d transition metals at zero pressure and temperature by means of the linear muffin-tin orbital method and Andersen's force theorem. They find that, although the structural energy differences seem to be overestimated...

  19. High-Pressure Synthesis and Characterization of the Ammonium Yttrium Borate (NH4)YB8O14.

    Science.gov (United States)

    Schmitt, Martin K; Podewitz, Maren; Liedl, Klaus R; Huppertz, Hubert

    2017-11-20

    The first high-pressure yttrium borate (NH 4 )YB 8 O 14 was synthesized at 12.8 GPa/1300 °C using a Walker-type multianvil module. The compound crystallizes in the orthorhombic space group Pnma (no. 62) with the lattice parameters a = 17.6375(9), b = 10.7160(5), and c = 4.2191(2) Å. (NH 4 )YB 8 O 14 constitutes a novel structure type but exhibits similarities to the crystal structure of β-BaB 4 O 7 . X-ray single-crystal and powder diffraction, EDX, vibrational spectroscopy as well as quantum chemical calculations were used to characterize (NH 4 )YB 8 O 14 .

  20. Phase precipitation of Yb 2+ ions in RbCl monocrystals monitored ...

    African Journals Online (AJOL)

    Optical absorption spectra of RbCl:Yb2+ crystals have been measured at several elevated temperatures up to 300C. Results showed that in hot RbCl:Yb2+ crystals, the Yb2+ ions occupied lattice sites with effective octahedral, O, point symmetry. Values of an energy parameter , which is an approximate measure of the ...

  1. Lifetimes Measurements in 160Yb,162Yb,164Yb,166Yb,168Yb

    International Nuclear Information System (INIS)

    Araddad, S. Y.; El-barouni, A. M.; Rateb, G. M.; Mosbah, D. S.; Elahrash, M. S.; Sergiwa, S. M.

    2004-01-01

    From our measurements of the lifetimes of high spin states in 168 Yb along with the published lifetime data for the nearby even even ytterbium isotopes, 160-168 Yb using the Recoil Distance Method (RDM) and the Doppler Shift Attenuation Method (DSAM) present a great opportunity to probe systematically the relationship between the nuclear shape changes and the reduction in collectivity. (authors)

  2. 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.

  3. 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.

  4. Effect of annealing temperature on structural and electrical properties of high-κ YbTixOy gate dielectrics for InGaZnO thin film transistors

    International Nuclear Information System (INIS)

    Pan, Tung-Ming; Chen, Fa-Hsyang; Hung, Meng-Ning

    2015-01-01

    This paper describes the effect of annealing temperature on the structural properties and electrical characteristics of high–κ YbTi x O y gate dielectrics for indium–gallium–zinc–oxide (IGZO) thin-film transistors (TFTs). X-ray diffraction, x-ray photoelectron spectroscopy and atomic force microscopy were used to study the structural, chemical and morphological features, respectively, of these dielectric films annealed at 200, 300 and 400 °C. The YbTi x O y IGZO TFT that had been annealed at 400 °C exhibited better electrical characteristics, such as a small threshold voltage of 0.53 V, a large field-effect mobility of 19.1 cm 2 V −1 s −1 , a high I on /I off ratio of 2.8 × 10 7 , and a low subthreshold swing of 176 mV dec. −1 , relative to those of the systems that had been subjected to other annealing conditions. This result suggests that YbTi x O y dielectric possesses a higher dielectric constant as well as lower oxygen vacancies (or defects) in the film. In addition, the instability of YbTi x O y IGZO TFT was studied under positive gate-bias stress and negative gate-bias stress conditions. (paper)

  5. Crystal structure of isomeric boron difluoride acetylnaphtholates

    International Nuclear Information System (INIS)

    Bukvetskij, B.V.; Fedorenko, E.V.; Mirochnik, A.G.; Karasev, V.E.

    2006-01-01

    Crystal structures of luminescent isomeric acetylnaphtholates of boron difluoride are investigated. Full X-ray structural analysis is done at 293 K. Coordinated of atoms, bond angles, bond lengths, interatomic distances are determined. Results of comparative evaluations of the isomers are represented [ru

  6. 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.

  7. Observations related to hydrogen in powder and single crystal samples of YB2Cu3O7-δ

    International Nuclear Information System (INIS)

    Porath, D.; Grayevsky, A.; Kaplan, N.; Shaltiel, D.; Yaron, U.; Walker, E.

    1994-01-01

    New observations related to hydrogenation of YBa 2 Cu 3 O 7-δ (YBCO) are reported: (a) The effects of sample preparation on the H concentration in ''uncharged'' YBCO samples is investigated, and it is shown through nuclear magnetic resonance measurements that samples of YBCO prepared by ''standard'' solid-state reaction procedures may contain ab initio up to 0.2 atoms formula -1 of hydrogen. (b) It is demonstrated that one may introduce up to 0.3 atoms formula -1 into single crystal samples of YBCO without destroying the macroscopic crystal. The significance of the above observations is discussed briefly. (orig.)

  8. Crystal structure of rubidium methyldiazotate

    Directory of Open Access Journals (Sweden)

    Tobias Grassl

    2017-02-01

    Full Text Available The title compound, Rb+·H3CN2O−, has been crystallized in liquid ammonia as a reaction product of the reductive ammonolysis of the natural compound streptozocin. Elemental rubidium was used as reduction agent as it is soluble in liquid ammonia, forming a blue solution. Reductive bond cleavage in biogenic materials under kinetically controlled conditions offers a new approach to gain access to sustainably produced raw materials. The anion is nearly planar [dihedral angle O—N—N—C = −0.4 (2°]. The Rb+ cation has a coordination number of seven, and coordinates to five anions. One anion is bound via both its N atoms, one by both O and N, two anions are bound by only their O atoms, and the last is bound via the N atom adjacent to the methyl group. The diazotate anions are bridged by cations and do not exhibit any direct contacts with each other. The cations form corrugated layers that propagate in the (-101 plane.

  9. Alignment structures in ferroelectric liquid crystals

    Energy Technology Data Exchange (ETDEWEB)

    Islam, N.U

    1998-07-01

    Although for many years liquid crystals were of purely scientific interest, they have now become ubiquitous in everyday life. The use of the nematic liquid crystal phase in flat panel display applications has been the main factor in this popularity. However, with the advent of the SuperTwist Nematic (STN) device, the limits to which this phase could be exploited for display applications was perhaps reached. With the discovery by Clark et al. of the Surface Stabilised Ferroelectric Liquid Crystal (SSFLC) configuration, the possibility arose of using chiral smectic liquid crystals to create large area, passively addressed, fast switching, flat panel displays. Unfortunately, the structures that form within smectic liquid crystals, and the dynamics of the switching within these, are still not fully understood. In this thesis we address the former of these, making a detailed the study of the structures that form within tilted smectic liquid crystal devices. We present here the first complete theoretical and experimental study of various different ferroelectric liquid crystal materials, where we employed theoretical models based on a simple set of assumptions to understand the behaviour of a set of increasingly complex experimental systems. We started with the simplest of these, Freely Suspended Smectic Films (FSSFs) and then worked with progressively more realistic systems in the form of homeotropically, and later, homogeneously aligned liquid crystal cells. The equilibrium structures that form get particularly complex in the last case, taking the form of tilted and chevron layering structures. In each of these cases, the predictions of the modelling are compared with our experimental results. Further, we present here the first model of the chevron cusp that seeks to include the effects of biaxiality in the S{sub C} phase. We also present a model that seeks to analyse the stability of the chevron layering structure and its relationship with tilted layers. This includes

  10. Alignment structures in ferroelectric liquid crystals

    International Nuclear Information System (INIS)

    Islam, N.U.

    1998-01-01

    Although for many years liquid crystals were of purely scientific interest, they have now become ubiquitous in everyday life. The use of the nematic liquid crystal phase in flat panel display applications has been the main factor in this popularity. However, with the advent of the SuperTwist Nematic (STN) device, the limits to which this phase could be exploited for display applications was perhaps reached. With the discovery by Clark et al. of the Surface Stabilised Ferroelectric Liquid Crystal (SSFLC) configuration, the possibility arose of using chiral smectic liquid crystals to create large area, passively addressed, fast switching, flat panel displays. Unfortunately, the structures that form within smectic liquid crystals, and the dynamics of the switching within these, are still not fully understood. In this thesis we address the former of these, making a detailed the study of the structures that form within tilted smectic liquid crystal devices. We present here the first complete theoretical and experimental study of various different ferroelectric liquid crystal materials, where we employed theoretical models based on a simple set of assumptions to understand the behaviour of a set of increasingly complex experimental systems. We started with the simplest of these, Freely Suspended Smectic Films (FSSFs) and then worked with progressively more realistic systems in the form of homeotropically, and later, homogeneously aligned liquid crystal cells. The equilibrium structures that form get particularly complex in the last case, taking the form of tilted and chevron layering structures. In each of these cases, the predictions of the modelling are compared with our experimental results. Further, we present here the first model of the chevron cusp that seeks to include the effects of biaxiality in the S C phase. We also present a model that seeks to analyse the stability of the chevron layering structure and its relationship with tilted layers. This includes an

  11. Structure-property relations in new fluorophosphate glasses singly- and co-doped with Er3+ and Yb3+

    International Nuclear Information System (INIS)

    Gonçalves, Tássia S.; Moreira Silva, Raphaell J.; Oliveira Junior, Marcos de; Ferrari, Cynthia R.; Poirier, Gäel Y.; Eckert, Hellmut; Camargo, Andrea S.S. de

    2015-01-01

    Rare earth (RE 3+ )-doped fluorophosphate glasses are among the most promising candidates for high-efficiency laser generation in the near-infrared spectral region. By proper choice of composition, these materials can combine the advantages of fluorides (low phonon energies, low refractive indices, extensive optical window, low hygroscopicity) and of oxides (high chemical and mechanical stability and high dopant solubility), resulting in enhancement of the RE 3+ emissive properties. In this work, we present the synthesis and structural/spectroscopic investigation of new glasses with composition 25BaF 2 25SrF 2 (30-x)Al(PO 3 ) 3 xAlF 3 (20-z)YF 3 :zREF 3 , where x = 20 or 15, RE = Er 3+ and/or Yb 3+ , z = 0.25–5.0 mol%. Results indicate considerable improvement of the emissive properties of both ions when compared to phosphate or even other fluorophosphate host compositions. Long excited state lifetimes (τ = 10 ms for the Er 3+ level 4 I 13/2 , and τ = 1.3 ms for the Yb 3+ level 2 F 5/2 ) imply high fluorescence quantum efficiencies η (up to 85% for both ions). Structural characterization by Raman and multinuclear solid state NMR spectroscopies indicate that the metaphosphate-type chain structure of the Al(PO 3 ) 3 vitreous framework is partially depolymerized and dominated by Q (0) and Q (1) units crosslinked by six-coordinate Al species. As revealed by 27 Al{ 31 P} rotational echo double resonance (REDOR) NMR results the average local aluminum environment of the x = 20 sample comprises 1.6 phosphate and 4.4 fluoride species. These results indicate a clear bonding preference between aluminum and phosphorus, which is consistent with the desired dominance of fluoride species in the local environment of the rare earth and alkaline earth atoms in these glasses. - Highlights: • New fluorophosphate glass composition with excellent photophysical properties. • Detailed structural insights by multinuclear solid state NMR. • Rare earth bonding preference to

  12. Information and crystal structure estimation

    International Nuclear Information System (INIS)

    Wilkins, S.W.; Commonwealth Scientific and Industrial Research Organization, Clayton; Varghese, J.N.; Steenstrup, S.

    1984-01-01

    The conceptual foundations of a general information-theoretic based approach to X-ray structure estimation are reexamined with a view to clarifying some of the subtleties inherent in the approach and to enhancing the scope of the method. More particularly, general reasons for choosing the minimum of the Shannon-Kullback measure for information as the criterion for inference are discussed and it is shown that the minimum information (or maximum entropy) principle enters the present treatment of the structure estimation problem in at least to quite separate ways, and that three formally similar but conceptually quite different expressions for relative information appear at different points in the theory. One of these is the general Shannon-Kullback expression, while the second is a derived form pertaining only under the restrictive assumptions of the present stochastic model for allowed structures, and the third is a measure of the additional information involved in accepting a fluctuation relative to an arbitrary mean structure. (orig.)

  13. 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.

  14. The complexity of the CaF2:Yb system: evidence that CaF2:Yb2+ is not an impurity trapped exciton system

    Science.gov (United States)

    Mackeen, Cameron; Bridges, Frank; Kozina, Michael; Mehta, Apurva; Reid, M. F.; Wells, J.-P. R.; BarandiaráN, Zoila

    Fluorite crystal structures doped with rare-earth elements exhibit an anomalous redshifted luminescence upon UV excitation, generally attributed to the relaxation of impurity trapped excitons (ITE). We find that the intensity of this luminescence decreases as the total concentration of Yb 2+ increases in unexposed samples, which is in conflict with the currently accepted ITE model. Further, using x-ray absorption spectroscopy and UV-vis studies of CaF2:Yb, we find a large (but reversible) Yb valence reduction upon x-ray exposure at 200 K - from mostly 3+ to 2+. This valence reduction is stable for long time periods at low T ITE model; the data appear more consistent with an intervalence charge transfer (IVCT) model. It is likely that many similar ITE systems have also been misidentified.

  15. 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.

  16. 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 ...

  17. 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.

  18. Electronic Spectra of Cs2NaYb(NO2)6: Is There Quantum Cutting?

    Science.gov (United States)

    Luo, Yuxia; Liu, Zhenyu; Hau, Sam Chun-Kit; Yeung, Yau Yuen; Wong, Ka-Leung; Shiu, Kwok Keung; Chen, Xueyuan; Zhu, Haomiao; Bao, Guochen; Tanner, Peter A

    2018-05-03

    The crystal structure and electronic spectra of the T h symmetry hexanitritoytterbate(III) anion have been studied in Cs 2 NaY 0.96 Yb 0.04 (NO 2 ) 6 , which crystallizes in the cubic space group Fm3̅. The emission from Yb 3+ can be excited via the NO 2 - antenna. The latter electronic transition is situated at more than twice the energy of the former, but at room temperature, one photon absorbed at 470 nm in the triplet state produces no more than one photon emitted. Some degree of quantum cutting is observed at 298 K under 420 nm excitation into the singlet state and at 25 K using excitation into either state. The quantum efficiency is ∼10% at 25 K. The energy level scheme of Yb 3+ has been deduced from excitation and emission spectra and calculated by crystal field theory. New improved energy level calculations are also reported for the Cs 2 NaLn(NO 2 ) 6 (Ln = Pr, Eu, Tb) series using the f- Spectra package. The neat crystal Cs 2 NaYb(NO 2 ) 6 has also been studied, but results were unsatisfactory due to sample decomposition, and this chemical instability makes it unsuitable for applications.

  19. Upcoversion performance improvement of NaYF4:Yb, Er by Sn codoping: Enhanced emission intensity and reduced decay time

    International Nuclear Information System (INIS)

    Yu, Han; Cao, Wenbing; Huang, Qingming; Ma, En; Zhang, Xinqi; Yu, Jianchang

    2013-01-01

    In this manuscript we report a phenomenon that upconversion emission intensity of Er 3+ was enhanced while decay time constant was decreased obviously by Sn codoping with Yb/Er into hexagonal NaYF 4 synchronously. X-ray powder diffiraction, field emission scanning electron microscope, transmission electron microscopy, X-ray photoelectron spectroscopy, electron spin-resonance spectroscopy and upconversion emission spectra were employed to explore the relation of crystal structure and properties. From these characterizations we found that symmetry of the rare earth ion local crystal field could be tuned by different Sn codoping concentration. For the variable valence property of Sn the local crystal field asymmetry and emission intensity of NaYF 4 :Yb, Er arrived to the maximum when 3 mol% Sn was codoped, while decay time was reduced. The study of this changing tends of upconversion emission intensity and decay time constant may be helpful for design and fabrication of high performance upconversion materials. - Graphical abstract: Variable-valenced Sn is introduced with Yb/Er into NaFY 4 to tune structure and local crystal field. Upconversion emission intensity of Er 3+ was enhanced while decay time constant was decreased. Display Omitted - Highlights: • NaYF 4 : Yb, Er was codoped with different concentration Sn. • Upconversion emission intensity was enhanced while decay time constant was decreased. • Introduction of variable-valenced Sn is effective to tune structure and crystal field of NaFY 4

  20. Enhanced ~2.7 µm emission investigation of Er{sup 3+}:{sup 4}I{sub 11/2}→{sup 4}I{sub 13/2} transition in Yb,Er,Pr:SrLaGa{sub 3}O{sub 7} crystal

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Yan [Key Laboratory of Optoelectronic Materials Chemistry and Physics, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002 (China); Zhang, Baotong [Key Laboratory of Optoelectronic Materials Chemistry and Physics, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002 (China); College of Materials Science and Engineering, Fujian Normal University, Fuzhou, Fujian 350007 (China); Li, Jianfu; Zhu, Zhaojie; You, Zhenyu [Key Laboratory of Optoelectronic Materials Chemistry and Physics, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002 (China); Tu, Chaoyang, E-mail: tcy@fjirsm.ac.cn [Key Laboratory of Optoelectronic Materials Chemistry and Physics, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002 (China)

    2017-03-15

    The bulk crystal of 5at% Yb{sup 3+}, 20 at% Er{sup 3+} and 0.2 at% Pr{sup 3+} triply doped SrLaGa{sub 3}O{sub 7} (abbr. as Yb,Er,Pr:SLGO) was grown by the Czochralski method. The effects of co-dopant Yb{sup 3+} and Pr{sup 3+} on the spectroscopic properties and the mutual energy transfer mechanism were investigated, via the measurements of its absorption, near-infrared and mid-infrared fluorescence spectra, as well as the fluorescence decay curves of Er{sup 3+}:{sup 4}I{sub 13/2} and {sup 4}I{sub 11/2} levels at room temperature. As compared with 20at% Er{sup 3+} singly doped SrLaGa{sub 3}O{sub 7} crystal, ~2.7 µm emission intensity corresponding to Er{sup 3+}:{sup 4}I{sub 11/2}→{sup 4}I{sub 13/2} transition is enhanced greatly in the Yb,Er,Pr:SLGO crystal. Spectral analyses indicate that the sensitization of Yb{sup 3+} to Er{sup 3+} improves the ~2.7 µm emission in Yb,Er,Pr:SLGO crystal, meanwhile, the depopulation of Pr{sup 3+} from Er{sup 3+} decreases the ~1.5 µm emission and inhibits the self-termination effect. The energy transfer efficiencies of Yb{sup 3+}→Er{sup 3+} (ET1), Er{sup 3+}→Pr{sup 3+} (ET2) and Er{sup 3+}→Pr{sup 3+} (ET3) were estimated and discussed. The above results conclude that Yb,Er,Pr:SLGO crystal is a good candidate for LD pumped mid-infrared laser. - Graphical abstract: As compared with Er: SrLaGa{sub 3}O{sub 7} crystal, ~2.7 µm MIR emissions corresponding to Er{sup 3+}:{sup 4}I{sub 11/2}→{sup 4}I{sub 13/2} transition were enhanced in Yb{sup 3+}, Er{sup 3+} and Pr{sup 3+} triply doped SrLaGa{sub 3}O{sub 7} crystal owing to the sensitization of co-dopant Yb{sup 3+} via ET1, at the same time, ~1.5 µm NIR emissions were weakened owing to the depopulation of co-dopant Pr{sup 3+} via ET3.

  1. 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.

  2. 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...... composite description with two basic subsystems corresponding to the two different modules, it is shown how a more efficient description can be achieved using so-called zigzag modulation functions. These linear zigzag modulations, newly implemented in the program JANA2006, have very large fixed amplitudes...... and introduce in the starting model the two orientations of the underlying module sublattices. We show that a composite approach with this type of function, which treats the cations and anions as two separate subsystems forming a misfit compound, is the most appropriate and robust method for the refinements....

  3. ThSi_2 type ytterbium disilicide and its analogues YbT_xSi_2_-_x (T = Cr, Fe, Co)

    International Nuclear Information System (INIS)

    Peter, Sebastian C.; Kanatzidis, Mercouri G.

    2012-01-01

    YbSi_2 and the derivatives YbT_xSi_2_-_x (T = Cr, Fe, Co) crystallizing in the α-ThSi_2 structure type were obtained as single crystals from reactions run in liquid indium. All silicides were investigated by single-crystal X-ray diffraction, I4_1/amd space group and the lattice constants are: a = 3.9868(6) Aa and c = 13.541(3) Aa for YbSi_2, a = 4.0123(6) Aa and c = 13.542(3) Aa for YbCr_0_._2_7Si_1_._7_3, a = 4.0142(6) Aa and c = 13.830(3) Aa for YbCr_0_._7_1Si_1_._2_9, a = 4.0080(6) Aa and c = 13.751(3) Aa for YbFe_0_._3_4Si_1_._6_6, and a = 4.0036(6) Aa, c = 13.707(3) Aa for YbCo_0_._2_1Si_1_._7_9. YbSi_2 and YbT_xSi_2_-_x compounds are polar intermetallics with three-dimensional Si and M (T+Si) polyanion sub-networks, respectively, filled with ytterbium atoms. The degree of substitution of transition metal at the silicon site is signficant and leads to changes in the average bond lengths and bond angles substantially. (Copyright copyright 2012 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  4. Investigation on the structural changes of ZnO:Er:Yb thin film during laser annealing to fabricate a transparent conducting upconverter

    Energy Technology Data Exchange (ETDEWEB)

    Lluscà, Marta, E-mail: marta.llusca@gmail.com [Department of Applied Physics, Universitat de Barcelona, 08028 Barcelona (Spain); Future Industries Institute, University of South Australia, Mawson Lakes, 5095 South Australia (Australia); López-Vidrier, Julian [Department of Electronics, Universitat de Barcelona, 08028 Barcelona (Spain); IMTEK, Faculty of Engineering, Albert-Ludwigs-University Freiburg, Georges-Köhler-Allee 103, 79110 Freiburg (Germany); Lauzurica, Sara; Canteli, David; Sánchez-Aniorte, Maria I.; Molpeceres, Carlos [Centro Láser, Universidad Politécnica de Madrid, 28031 Madrid (Spain); Antony, Aldrin [Department of Applied Physics, Universitat de Barcelona, 08028 Barcelona (Spain); Indian Institute of Technology Bombay, 400076 Mumbai (India); Hernández, Sergi [Department of Electronics, Universitat de Barcelona, 08028 Barcelona (Spain); Alcobé, Xavier [Unitat de Difracció de Raigs X, Centres Científics i Tecnològics, Universitat de Barcelona, 08028 Barcelona (Spain); Garrido, Blas [Department of Electronics, Universitat de Barcelona, 08028 Barcelona (Spain); Bertomeu, Joan [Department of Applied Physics, Universitat de Barcelona, 08028 Barcelona (Spain)

    2017-05-15

    A transparent and conducting ZnO:Er:Yb thin film with upconversion properties has been achieved after being annealed with continuous laser radiation just before the ablation point of the material. This work demonstrates that the laser energy preserves the conductivity of the film and at the same time creates an adequate surrounding for Er and Yb to produce visible upconversion at 660, 560, 520, and 480 nm under 980 nm laser excitation. The relation between the structural, electrical and upconversion properties is discussed. It is observed that the laser energy melts part of the material, which recrystallizes creating rare earth oxides and two different wurtzite structures, one with substitutional rare earths and oxygen vacancies (responsible for the conductivity) and the other without substitutional rare earth ions (responsible for the upconversion emission).

  5. Photonic Crystal Laser-Driven Accelerator Structures

    International Nuclear Information System (INIS)

    Cowan, Benjamin M.

    2007-01-01

    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

  6. 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.

  7. Nonlinear coherent structures in granular crystals

    Science.gov (United States)

    Chong, C.; Porter, Mason A.; Kevrekidis, P. G.; Daraio, C.

    2017-10-01

    The study of granular crystals, which are nonlinear metamaterials that consist of closely packed arrays of particles that interact elastically, is a vibrant area of research that combines ideas from disciplines such as materials science, nonlinear dynamics, and condensed-matter physics. Granular crystals exploit geometrical nonlinearities in their constitutive microstructure to produce properties (such as tunability and energy localization) that are not conventional to engineering materials and linear devices. In this topical review, we focus on recent experimental, computational, and theoretical results on nonlinear coherent structures in granular crystals. Such structures—which include traveling solitary waves, dispersive shock waves, and discrete breathers—have fascinating dynamics, including a diversity of both transient features and robust, long-lived patterns that emerge from broad classes of initial data. In our review, we primarily discuss phenomena in one-dimensional crystals, as most research to date has focused on such scenarios, but we also present some extensions to two-dimensional settings. Throughout the review, we highlight open problems and discuss a variety of potential engineering applications that arise from the rich dynamic response of granular crystals.

  8. Characterization and Computation of Yb/TiO2 and Its Photocatalytic Degradation with Benzohydroxamic Acid

    Directory of Open Access Journals (Sweden)

    Xianping Luo

    2017-11-01

    Full Text Available Yb-doped TiO2 (Yb/TiO2 compositions were synthesized by sol-gel method, and the prepared materials were characterized by X-ray Diffraction (XRD, X-ray photoelectron spectroscopy (XPS, UV-visible diffuse-reflectance spectrum (UV-Vis DRS, transmission electron microscope (TEM and high resolution transmission electron microscope (HRTEM, energy dispersive spectrometer (EDS, and N2 adsorption. A beneficiation reagent of benzohydroxamic acid (BHA was used to test the photocatalytic activity of Yb/TiO2. The characterizations indicate that the doping of Yb could inhibit the crystal growth of TiO2, enhance the specific surface area, increase the binding energy of Ti2p, and also slightly expand the adsorption ranges to visible light. Furthermore, the computation of band structure also indicates that Yb-doped TiO2 could make the forbidden band narrower than pure anatase TiO2, which presents a red shift in the absorption spectrum. As a result of the photodegradation experiment on BHA, Yb/TiO2 (0.50% in mass sintered at 450 °C displayed the highest catalytic activity for BHA when compared with pure TiO2 or other doped Yb/TiO2 compositions, and more than 89.2% of the total organic carbon was removed after 120 min. Almost all anions, including Cl−, HCO3−, NO3−, and SO42−, inhibited the degradation of BHA by Yb/TiO2, and their inhibition effects followed the order of HCO3− > NO3− > SO42− > Cl−. Cations of Na+, K+, Ca2+, and Mg2+ displayed a slight suppressing effect due to the impact of Cl− coexisting in the solution. In addition, Yb/TiO2 maintained a high photocatalytic ability with respect to BHA after four runs. It is hypothesized that ·OH is one of the main species involved in the photodegradation of BHA, and the mutual transformation of Yb3+ and Yb2+ could promote the separation of electron-hole pairs.

  9. Luminescent properties of LuAG:Yb and YAG:Yb single crystalline films grown by Liquid Phase Epitaxy method

    International Nuclear Information System (INIS)

    Zorenko, Yu; Zorenko, T.; Gorbenko, V.; Voznyak, T.; Popielarski, P.; Batentschuk, M.; Osvet, A.; Brabec, Ch; Kolobanov, V.; Spasky, D.; Fedorov, A.

    2016-01-01

    In this work, investigation of the spectroscopic parameters of the luminescence of Yb"3"+ ions in single crystalline films of Lu_3Al_5O_1_2 and Y_3Al_5O_1_2 garnets was performed using the synchrotron radiation excitation with the energy in the range of Yb"3"+ charge transitions (CT), exciton range and the onset of interband transitions of these garnets. The basic spectroscopic parameters of the Yb"3"+ CT luminescence in LuAG and YAG hosts were determined and summarized with taking into account the differences in the band gap structure of these garnets. - Highlights: • Single crystalline films of Yb doped LuAG and YAG garnets were grown by LPE method. • Yb"3"+ luminescence of LuAG:Yb and YAG:Yb film were studied using synchrotron radiation. • Basic parameters of Yb"3"+ charge transfer luminescence in LuAG and YAG were determined.

  10. 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)

  11. Bulk glass ceramics containing Yb{sup 3+}/Er{sup 3+}: β-NaGdF{sub 4} nanocrystals: Phase-separation-controlled crystallization, optical spectroscopy and upconverted temperature sensing behavior

    Energy Technology Data Exchange (ETDEWEB)

    Chen, Daqin, E-mail: dqchen@fjirsm.ac.cn [College of Materials & Environmental Engineering, Hangzhou Dianzi University, Hangzhou 310018 (China); Wan, Zhongyi; Zhou, Yan [College of Materials & Environmental Engineering, Hangzhou Dianzi University, Hangzhou 310018 (China); Huang, Ping, E-mail: phuang@fjirsm.ac.cn [Key Laboratory of Design and Assembly of Functional Nanostructures, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou 350002 (China); Zhong, Jiasong; Ding, Mingye [College of Materials & Environmental Engineering, Hangzhou Dianzi University, Hangzhou 310018 (China); Xiang, Weidong; Liang, Xiaojuan [College of Chemistry and Materials Engineering, Wenzhou University, Wenzhou 325035 (China); Ji, Zhenguo, E-mail: jizg@hdu.edu.cn [College of Materials & Environmental Engineering, Hangzhou Dianzi University, Hangzhou 310018 (China)

    2015-07-25

    Highlights: • Hexagonal NaGdF{sub 4} nanocrystals embedded bulk glass ceramics were fabricated. • The incorporation of Ln{sup 3+} dopants into the β-NaGdF{sub 4} lattice was demonstrated. • Upconversion luminescence was highly intensified after glass crystallization. • Such glass ceramics had possible application in the optical temperature sensors. - Abstract: Lanthanide doped hexagonal β-NaGdF{sub 4} nanocrystals embedded transparent bulk glass ceramics were successfully fabricated via a phase-separation-controlled crystallization route. Elemental mapping in the scanning transmission electron microscope and optical spectroscopy analysis demonstrated the partition of the active centers into the β-NaGdF{sub 4} crystalline lattice. As a result, upconversion luminescence of the glass ceramic co-doped with Yb{sup 3+} and Er{sup 3+} is about 60 times as high as that of the precursor glass, attributing to the modification of Yb{sup 3+}/Er{sup 3+} surrounding from phase-separated amorphous nanoparticle to β-NaGdF{sub 4} crystalline lattice with low phonon energy and high crystallinity after crystallization. Furthermore, the temperature-dependent green upconversion emissions assigned to {sup 2}H{sub 11/2} → {sup 4}I{sub 15/2} (520 nm) and {sup 4}S{sub 3/2} → {sup 4}I{sub 15/2} (540 nm) transitions were investigated, and the corresponding fluorescence intensity ratio of these two thermally coupled emitting-states greatly enhanced with increase of temperature. Using such fabricated glass ceramic as an optical thermometric medium, the maximum sensitivity reached as high as 0.0037 K{sup −1} at 580 K. It is expected that the investigated Er{sup 3+}/Yb{sup 3+} codoped glass ceramic might be a very promising candidate for accurate optical temperature sensors.

  12. Ternary rare-earth bismuthides RE5SiBi2 and RE5GeBi2 (RE=La-Nd, Gd-Er): Stabilization of the β-Yb5Sb3-type structure through tetrel substitution

    International Nuclear Information System (INIS)

    Barry, Stephen D.; Tkachuk, Andriy V.; Bie, Haiying; Blanchard, Peter E.R.; Mar, Arthur

    2011-01-01

    Ternary bismuthides RE 5 TtBi 2 containing rare-earth (RE=La-Nd, Gd-Er) and tetrel (Tt=Si, Ge) atoms have been prepared by arc-melting of the elements followed by annealing at 800 o C. They adopt the β-Yb 5 Sb 3 -type structure (Pearson symbol oP32, space group Pnma, Z=4), as revealed through analysis by single-crystal X-ray diffraction on Ce 5 Si 0.869(4) Bi 2.131(4) and powder X-ray diffraction on Ce 5 GeBi 2 . Cell parameters for the entire series lie in the ranges of a=12.8-11.8 A, b=9.6-9.0 A, and c=8.4-7.9 A. Solid solubility in Ce 5 Si x Bi 3-x and Pr 5 Si x Bi 3-x (approximately 0.9≤x≤1.2, depending on the RE member) is much more limited compared to the antimonides, consistent with a highly ordered structure in which the two possible anion sites are essentially segregated into a smaller one occupied by Tt atoms (CN7) and a larger one occupied by Bi atoms (CN9). Band structure calculations on La 5 SiBi 2 confirm the importance of La-La bonding interactions near the Fermi level. X-ray photoelectron spectra support the presence of partially anionic Bi atoms, as indicated by a small negative binding energy shift relative to elemental Bi. The Ce and Pr members undergo magnetic transitions at low temperatures, possibly involving ferromagnetic interactions, that are strongly influenced by the nature of the Tt atom. -- Graphical Abstract: Tetrel (Si or Ge) and Bi atoms are arranged in an ordered manner in the β-Yb 5 Sb 3 -type structure adopted by RE 5 TtBi 2 . Display Omitted

  13. Effects of the Ho{sup 3+}/Yb{sup 3+} concentration ratio on the structure and photoluminescence of ZnO films

    Energy Technology Data Exchange (ETDEWEB)

    Xu, Boxu [School of Materials Science and Engineering, Tianjin Polytechnic University, Tianjin 300387 (China); Wang, Pei [Auditing Department, Tianjin Polytechnic University, Tianjin 300387 (China); Meng, Xiaoqi; Zou, Kaishun [School of Materials Science and Engineering, Tianjin Polytechnic University, Tianjin 300387 (China); Liu, Juncheng, E-mail: jchliu@tjpu.edu.cn [School of Materials Science and Engineering, Tianjin Polytechnic University, Tianjin 300387 (China)

    2016-07-15

    To improve the efficiency of photoluminescent films, this study investigates the effects of the Ho{sup 3+}/Yb{sup 3+} concentration ratio on the structure and up-conversion photoluminescence of ZnO films prepared by the sol–gel method and the spin-coating technique. ZnO maintained its hexagonal wurtzite structure after doping with rare earth ions. The ZnO films consist of round granules, the average size of which increases as the Ho{sup 3+}/Yb{sup 3+} concentration ratio increases. Once the ratio exceeds 1:2, the film's granules significantly coarsen, and the surface roughness slightly increases. When the film is pumped with a 980-nm laser, two intense emission bands are observed in the up-conversion emission spectrum, with a green band centered at 550 nm and a red band centered at 660 nm, corresponding to the Ho{sup 3+}: {sup 5}S{sub 2}/{sup 5}F{sub 4}→{sup 5}I{sub 8}, and {sup 5}F{sub 5}→{sup 5}I{sub 8} transitions, respectively. In addition, as the Ho{sup 3+}/Yb{sup 3+} concentration ratio increases, the intensity of the film's upconversion luminescence first increases and then decreases, reaching a maximum at a concentration ratio of 1:2, with a peak of about four times the minimum value.

  14. 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.

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

    KAUST Repository

    Bernatowicz, Piotr; Shkurenko, Aleksander; Osior, Agnieszka; Kamieński, Bohdan; Szymański, Sławomir

    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

  16. Polarized spectroscopic properties of Er{sup 3+}:Gd{sub 2}SiO{sub 5} crystal and evaluation of Er{sup 3+}:Yb{sup 3+}:Gd{sub 2}SiO{sub 5} crystal as a 1.55 μm laser medium

    Energy Technology Data Exchange (ETDEWEB)

    Wang, H. [Key Laboratory of Optoelectronic Materials Chemistry and Physics, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002 (China); University of Chinese Academy of Sciences, Beijing 100039 (China); Huang, J.H.; Gong, X.H.; Chen, Y.J.; Lin, Y.F.; Luo, Z.D. [Key Laboratory of Optoelectronic Materials Chemistry and Physics, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002 (China); Huang, Y.D., E-mail: huyd@fjirsm.ac.cn [Key Laboratory of Optoelectronic Materials Chemistry and Physics, Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002 (China)

    2016-10-01

    An Er{sup 3+}-doped Gd{sub 2}SiO{sub 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{sup 3+}–Yb{sup 3+} co-doped Gd{sub 2}SiO{sub 5} crystal was evaluated.

  17. Spectroscopic characterization and temporal dynamics of energy transfer process between Tm3+ -Ho3+ and Yb3+ -Tm3+ ions in LiYF4 and LiLuF4 crystals

    International Nuclear Information System (INIS)

    Tarelho, Luiz Vicente Gomes

    2001-01-01

    In this work, we perform spectroscopic studies to characterize the energy transfer processes occurring in rare-earth doped lithium fluoride systems, aiming the optimization of the population inversion of these media. Yb 3+ ion was used in order to probe the electron-phonon coupling in LiYF 4 , LiGdF 4 and LiLuF 4 matrices. In these systems it was obtained the average phononenergy, the vibronic transition probability and Huang-Rhys coupling constant. These parameters are dependent on the crystal host and the LiLuF 4 system presents excluded correlation effects, an electronic repulsion that weakens the vibronic coupling. The Tm:Ho:LiYF 4 system was studied under diode laser pumping at 796 nm, aiming the 2 μm emission optimization. The ideal conditions of concentration and laser power were determined favouring the latter emission. Upconversion processes of two photons were identified besides the energy transfer among ions. The dynamic processes of luminescence of donors and acceptors allowed one to classify the energy transfer process as an energy transfer process assisted by fast diffusion among donors. The spectroscopic study of the Yb:Tm:LiYF 4 allowed the determination of efficient non resonant transfer mechanisms between ( 2 F 5/2 ) Ytterbium level and ( 3 H 5 ) Thulium level, assisted by two phonon with hopping migration among donors ( Foerster-Burshtein model). The repopulation process of the Yb donor level is due to a cooperative sensitization between Yb-Tm pairs followed by an energy transfer process. (author)

  18. Monolithic all-PM femtosecond Yb-fiber laser stabilized with a narrow-band fiber Bragg grating and pulse-compressed in a hollow-core photonic crystal fiber

    DEFF Research Database (Denmark)

    Turchinovich, Dmitry; Liu, Xiaomin; Lægsgaard, Jesper

    2008-01-01

    . The laser output is compressed in a spliced-on hollow-core PM photonic crystal fiber, thus providing direct end-of-the-fiber delivery of pulses of around 370 fs duration and 4 nJ energy with high mode quality. Tuning the pump power of the end amplifier of the laser allows for the control of output pulse......We report on an environmentally stable self-starting monolithic (i.e. without any free-space coupling) all-polarization-maintaining (PM) femtosecond Yb-fiber laser, stabilized against Q-switching by a narrow-band fiber Bragg grating and modelocked using a semiconductor saturable absorber mirror...

  19. Optically induced structural phase transitions in ion Coulomb crystals

    DEFF Research Database (Denmark)

    Horak, Peter; Dantan, Aurelien Romain; Drewsen, Michael

    2012-01-01

    We investigate numerically the structural dynamics of ion Coulomb crystals confined in a three-dimensional harmonic trap when influenced by an additional one-dimensional optically induced periodical potential. We demonstrate that transitions between thermally excited crystal structures, such as b......We investigate numerically the structural dynamics of ion Coulomb crystals confined in a three-dimensional harmonic trap when influenced by an additional one-dimensional optically induced periodical potential. We demonstrate that transitions between thermally excited crystal structures...

  20. Transport and magnetic properties of new heavy-fermion antiferromagnet YbNi{sub 3}Al{sub 9}

    Energy Technology Data Exchange (ETDEWEB)

    Ohara, S; Yamashita, T; Mori, Y; Sakamoto, I, E-mail: ohara.shigeo@nitech.ac.jp [Department of Engineering Physics, Electronics and Mechanics, Graduate School of Engineering, Nagoya Institute of Technology, Nagoya 466-8555 (Japan)

    2011-01-01

    We have synthesized a new Yb-based Kondo-lattice compound YbNi{sub 3}Al{sub 9}. This compound crystallizes in a trigonal ErNi{sub 3}Al{sub 9}-type structure (space group R32), in which the Yb-ion is arranged in a two-dimensional honey-comb lattice perpendicular to the c-axis. We report the first measurements of electrical resistivity and magnetization for single-crystalline samples of YbNi{sub 3}Al{sub 9}. The electrical resistivity of YbNi{sub 3}Al{sub 9} is characteristic of the typical properties of heavy-fermion antiferromagnets with a Neel temperature of T{sub N} = 3.4 K. The transport and magnetic properties exhibit large anisotropy in the low-temperature region owing to an interplay among the crystalline-electric-field effect, the Ruderman-Kittel-Kasuya-Yoshida interaction, and the Kondo effect. Below T{sub N}, the metamagnetic transition is observed at a very low magnetic field of around 1 kOe with the field applied along the a-axis. The magnetic structure of YbNi{sub 3}Al{sub 9} is highly sensitive to the applied magnetic field.

  1. Highly efficient upconversion luminescence in hexagonal NaYF4:Yb3+, Er3+ nanocrystals synthesized by a novel reverse microemulsion method

    Science.gov (United States)

    Gunaseelan, M.; Yamini, S.; Kumar, G. A.; Senthilselvan, J.

    2018-01-01

    A new reverse microemulsion system is proposed for the first time to synthesize NaYF4:Yb,Er nanocrystals, which demonstrated high upconversion emission in 550 and 662 nm at 980 nm diode laser excitation. The reverse microemulsion (μEs) system is comprised of CTAB and oleic acid as surfactant and 1-butanol co-surfactant and isooctane oil phase. The surfactant to water ratio is able to tune the microemulsion droplet size from 14 to 220 nm, which eventually controls the crystallinity and particulate morphology of NaYF4:Yb,Er. Also, the microemulsion precursor and calcination temperature plays certain role in transforming the cubic NaYF4:Yb,Er to highly luminescent hexagonal crystal structured upconversion material. Single phase hexagonal NaYF4:YbEr nanorod prepared by water-in-oil reverse microemulsion (μEs) gives intense red upconversion emission. Both nanosphere and nanorod shaped NaYF4:Yb,Er was obtained, but nanorod morphology resulted an enhanced upconversion luminescence. The structural, morphological, thermal and optical luminescence properties of the NaYF4:Yb,Er nanoparticles are discussed in detail by employing powder X-ray diffraction, dynamic light scattering, high resolution electron microscopy, TGA-DTA, UV-DRS, FTIR and photoluminescence spectroscopy. Intense upconversion emission achieved in the microemulsion synthesized NaYF4:Yb3+,Er3+ nanocrystal can make it as useful optical phosphor for solar cell applications.

  2. Structural and vibrational study of C-type doped rare earth sesquioxide Yb2-xCoxO3

    International Nuclear Information System (INIS)

    Farhat, L. Ben; Amami, M.; Hlil, E.K.; Hassen, R. Ben

    2009-01-01

    Polycrystalline samples with general formula Yb 2-x Co x O 3 (0 2 O 3 sesquioxide. The lattice parameters are found to vary linearly with the composition x. The cationic distribution over the two non-equivalent sites 8b and 24d of the space group Ia-3 is found to be preferentially. Replacing Yb 3+ by Co 3+ introduces slight changes in the atomic coordinates leading to an increase of the mean cation-anion distances. The ability of Raman spectroscopy to detect changes in local co-ordination is utilized. A pseudo-tetrahedral coordination for the Co 3+ in the 24d site was found.

  3. 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.

  4. 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.

  5. Structural and light up-conversion luminescence properties of Er{sup 3+}-Yb{sup 3+}-W{sup 6+} substituted Bi{sub 4}Ti{sub 3}O{sub 12}

    Energy Technology Data Exchange (ETDEWEB)

    Bokolia, Renuka, E-mail: renuka1274@gmail.com; Chauhan, Lalita; Sreenivas, K. [Department of Physics & Astrophysics, University of Delhi, Delhi-110007 (India); Rai, Vineet K. [Laser & Spectroscopy Laboratory, Department of Applied Physics, Indian School of Mines, Dhanbad 826 004, Jharkhand (India)

    2016-05-23

    The structural and light up-conversion (UC) luminescence properties of W{sup 6+} substituted Bi{sub 3.79}Er{sub 0.03}Yb{sub 0.18}Ti{sub 3-x}W{sub x}O{sub 12} (0 ≤ x ≤ 0.10) ceramics prepared by solid state reaction method have been investigated. X-ray diffraction (XRD) confirms the formation of single phase material with orthorhombic structure. A decrease in the lattice parameters and unit cell volume is observed with increasing W content. Strong UC luminescence at 527, 548 and 662 nm is seen under an excitation of 980 nm for an optimum W content (x = 0.06) and is attributed to the transitions {sup 2}H{sub 11/2} →{sup 4}I{sub 15/2}, {sup 4}S{sub 3/2} →{sup 4}I{sub 15/2} and {sup 4}F{sub 9/2} →{sup 4}I{sub 15/2} respectively. The improved UC luminescence is ascribed to the reduced defects such as oxygen vacancies and change in the crystal field around Er{sup 3+} ions due to B-site (Ti{sup 4+}) substitution with W{sup 6+} ions. Enhanced UC emission is observed for an optimum content of w{sup 6+} in the prepared composition Bi{sub 3.79}Er{sub 0.03}Yb{sub 0.18}Ti{sub 3-x}W{sub x}O{sub 12} for x = 0.06.

  6. Crystal structure of MboIIA methyltransferase.

    Science.gov (United States)

    Osipiuk, Jerzy; Walsh, Martin A; Joachimiak, Andrzej

    2003-09-15

    DNA methyltransferases (MTases) are sequence-specific enzymes which transfer a methyl group from S-adenosyl-L-methionine (AdoMet) to the amino group of either cytosine or adenine within a recognized DNA sequence. Methylation of a base in a specific DNA sequence protects DNA from nucleolytic cleavage by restriction enzymes recognizing the same DNA sequence. We have determined at 1.74 A resolution the crystal structure of a beta-class DNA MTase MboIIA (M.MboIIA) from the bacterium Moraxella bovis, the smallest DNA MTase determined to date. M.MboIIA methylates the 3' adenine of the pentanucleotide sequence 5'-GAAGA-3'. The protein crystallizes with two molecules in the asymmetric unit which we propose to resemble the dimer when M.MboIIA is not bound to DNA. The overall structure of the enzyme closely resembles that of M.RsrI. However, the cofactor-binding pocket in M.MboIIA forms a closed structure which is in contrast to the open-form structures of other known MTases.

  7. Crystal Structure of the 30S Ribosomal Subunit from Thermus Thermophilus: Purification, Crystallization and Structure Determination

    International Nuclear Information System (INIS)

    Clemons, William M. Jr.; Brodersen, Ditlev E.; McCutcheonn, John P.; May, Joanna L.C.; Carter, Andrew P.; Morgan-Warren, Robert J.; Wimberly, Brian T.; Ramakrishnan, Venki

    2001-01-01

    We describe the crystallization and structure determination of the 30 S ribosomal subunit from Thermus thermophilus. Previous reports of crystals that diffracted to 10 (angstrom) resolution were used as a starting point to improve the quality of the diffraction. Eventually, ideas such as the addition of substrates or factors to eliminate conformational heterogeneity proved less important than attention to detail in yielding crystals that diffracted beyond 3 (angstrom) resolution. Despite improvements in technology and methodology in the last decade, the structure determination of the 30 S subunit presented some very challenging technical problems because of the size of the asymmetric unit, crystal variability and sensitivity to radiation damage. Some steps that were useful for determination of the atomic structure were: the use of anomalous scattering from the LIII edges of osmium and lutetium to obtain the necessary phasing signal; the use of tunable, third-generation synchrotron sources to obtain data of reasonable quality at high resolution; collection of derivative data precisely about a mirror plane to preserve small anomalous differences between Bijvoet mates despite extensive radiation damage and multi-crystal scaling; the pre-screening of crystals to ensure quality, isomorphism and the efficient use of scarce third-generation synchrotron time; pre-incubation of crystals in cobalt hexaammine to ensure isomorphism with other derivatives; and finally, the placement of proteins whose structures had been previously solved in isolation, in conjunction with biochemical data on protein-RNA interactions, to map out the architecture of the 30 S subunit prior to the construction of a detailed atomic-resolution model.

  8. Accuracy of crystal structure error estimates

    International Nuclear Information System (INIS)

    Taylor, R.; Kennard, O.

    1986-01-01

    A statistical analysis of 100 crystal structures retrieved from the Cambridge Structural Database is reported. Each structure has been determined independently by two different research groups. Comparison of the independent results leads to the following conclusions: (a) The e.s.d.'s of non-hydrogen-atom positional parameters are almost invariably too small. Typically, they are underestimated by a factor of 1.4-1.45. (b) The extent to which e.s.d.'s are underestimated varies significantly from structure to structure and from atom to atom within a structure. (c) Errors in the positional parameters of atoms belonging to the same chemical residue tend to be positively correlated. (d) The e.s.d.'s of heavy-atom positions are less reliable than those of light-atom positions. (e) Experimental errors in atomic positional parameters are normally, or approximately normally, distributed. (f) The e.s.d.'s of cell parameters are grossly underestimated, by an average factor of about 5 for cell lengths and 2.5 for cell angles. There is marginal evidence that the accuracy of atomic-coordinate e.s.d.'s also depends on diffractometer geometry, refinement procedure, whether or not the structure has a centre of symmetry, and the degree of precision attained in the structure determination. (orig.)

  9. 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.

  10. Anisotropic enhancement of Yb3+ luminescence by disordered plasmonic networks self-assembled on RbTiOPO4 ferroelectric crystals

    DEFF Research Database (Denmark)

    Sánchez-García, Laura; Ramírez, Mariola O; Tserkezis, Christos

    2017-01-01

    Increasing Yb3+ absorption efficiency is currently desired in a number of applications including bio-imaging, photovoltaics, near infrared driven photocatalysis or ultra-short pulsed solid-state lasers. In this work, silver nanoparticles, which are connected forming disordered networks, have been...

  11. Characterization of the lasing properties of a 5%Yb doped Lu.sub.2./sub.SiO.sub.5./sub. crystal along its three optical axes

    Czech Academy of Sciences Publication Activity Database

    Toci, G.; Pirri, A.; Beitlerová, Alena; Shoji, Y.; Yoshikawa, A.; Hybler, Jiří; Nikl, Martin; Vannini, M.

    2015-01-01

    Roč. 23, č. 10 (2015), s. 13210-13221 ISSN 1094-4087 Institutional support: RVO:68378271 Keywords : Lu 2 SiO 5 * Yb-doped * laser Subject RIV: BH - Optics, Masers, Lasers Impact factor: 3.148, year: 2015

  12. Novel Crystal Structure C60 Nanowire

    Science.gov (United States)

    Mickelson, William; Aloni, Shaul; Han, Weiqiang; Cumings, John; Zettl, Alex

    2003-03-01

    We have created insulated C60 nanowire by packing C60 molecules into the interior of insulating boron nitride (BN) nanotubes. For small-diameter BN tubes, the wire consists of a linear chain of C60's. With increasing BN tube inner diameter, novel C60 stacking configurations are obtained (including helical, hollow core, and incommensurate) which are unknown for bulk or thin film forms of C60. C60 in BN nanotubes presents a model system for studying the properties of new dimensionally-constrained "silo" crystal structures.

  13. Crystal structure of MboIIA methyltransferase

    OpenAIRE

    Osipiuk, Jerzy; Walsh, Martin A.; Joachimiak, Andrzej

    2003-01-01

    DNA methyltransferases (MTases) are sequence-specific enzymes which transfer a methyl group from S-adenosyl-l-methionine (AdoMet) to the amino group of either cytosine or adenine within a recognized DNA sequence. Methylation of a base in a specific DNA sequence protects DNA from nucleolytic cleavage by restriction enzymes recognizing the same DNA sequence. We have determined at 1.74 Å resolution the crystal structure of a β-class DNA MTase MboIIA (M·MboIIA) from the bacterium Moraxella bovis,...

  14. Photonic Crystal Fibers

    National Research Council Canada - National Science Library

    Kristiansen, Rene E

    2005-01-01

    This report results from a contract tasking Crystal Fibre A/S as follows: Crystal Fibre will conduct research and development of large mode area, dual clad multi-core Yb-doped photonic crystal fiber...

  15. Structural and Magnetothermal Properties of Compounds: Yb5SixGe4-x,Sm5SixGe4-x, EuO, and Eu3O4

    Energy Technology Data Exchange (ETDEWEB)

    Ahn, Kyunghan [Iowa State Univ., Ames, IA (United States)

    2007-01-01

    The family of R5SixGe4-x alloys demonstrates a variety of unique physical phenomena related to magneto-structural transitions associated with reversible breaking and reforming of specific bonds that can be controlled by numerous external parameters such as chemical composition, magnetic field, temperature, and pressure. Therefore, R5SixGe4-x systems have been extensively studied to uncover the mechanism of the extraordinary magneto-responsive properties including the giant magnetoresistance (GMR) and colossal magnetostriction, as well as giant magnetocaloric effect (GMCE). Until now, more than a half of possible R5SixGe4-x pseudobinary systems have been completely or partially investigated with respect to their crystallography and phase relationships (R = La, Pr, Nd, Gd, Tb, Dy, Er, Lu, Y). Still, there are other R5SixGe4-x systems (R = Ce, Sm, Ho, Tm, and Yb) that are not studied yet. Here, we report on phase relationships and structural, magnetic, and thermodynamic properties in the Yb5SixGe4-xand Sm5SixGe4-x pseudobinary systems, which may exhibit mixed valence states. The crystallography, phase relationships, and physical properties of Yb5SixGe4-x alloys with 0 ≤ x ≤ 4 have been examined by using single crystal and powder x-ray diffraction at room temperature, and dc magnetization and heat capacity measurements between 1.8 K and 400 K in magnetic fields ranging from 0 to 7 T. Unlike the majority of R5SixGe4-x systems studied to date, where R is the rare earth metal, all Yb-based germanide-silicides with the 5:4 stoichiometry crystallize in the same Gd5Si4-type structure. The magnetic properties of Yb5SixGe4-x materials are nearly composition

  16. Lanthanide-doped NaScF4 nanoprobes: crystal structure, optical spectroscopy and biodetection.

    Science.gov (United States)

    Ai, Yu; Tu, Datao; Zheng, Wei; Liu, Yongsheng; Kong, Jintao; Hu, Ping; Chen, Zhuo; Huang, Mingdong; Chen, Xueyuan

    2013-07-21

    Trivalent lanthanide ions (Ln(3+))-doped inorganic nanoparticles (NPs) as potential luminescent bioprobes have been attracting tremendous interest because of their unique upconversion (UC) and downconversion (DC) luminescence properties. NaScF4, as an important host material, has been rarely reported and its crystal structure remains unclear. Herein, based on the single crystal X-ray diffraction, the space group of NaScF4 crystals was determined to be P31 containing multiple sites of Sc(3+) with crystallographic site symmetry of C1, which was verified by high-resolution photoluminescence spectroscopy of Eu(3+) at low temperature (10 K). Furthermore, monodisperse and size-controllable NaScF4:Ln(3+) NPs were synthesized via a facile thermal decomposition method. The biotinylated NaScF4:Er(3+)/Yb(3+) NPs were demonstrated for their applications as a heterogeneous UC luminescence bioprobe to detect avidin with a detection limit of 180 pM. After bioconjugation with amino-terminal fragment (ATF) of urokinase plasminogen activator (uPA), NaScF4:Ln(3+) NPs also exhibited specific recognition of cancer cells overexpressed with uPA receptor (uPAR, an important marker of tumor biology and metastasis), showing great potentials in tumor-targeted bioimaging.

  17. Crystal and molecular structure of 2-thiouridine

    Energy Technology Data Exchange (ETDEWEB)

    Hawkinson, S W

    1977-01-01

    The ''minor'' nucleoside 2-thiouridine, C/sub 9/H/sub 12/O/sub 5/N/sub 2/S, crystallizes in a monoclinic cell, space group P2/sub 1/ with a = 5.049 (2), b = 7.526 (2), c = 14.050 (3) A, ..beta.. = 90.17 (2)/sup 0/, and d = 1.619 g cm/sup -3/ (for Z = 2) at 22 +- 2/sup 0/C. The structure was derived from 1334 unique intensities measured with an Oak Ridge computer-controlled diffractometer to a limit of sin theta/lambda = 0.65 A/sup -1/ with Nb-filtered Mo K..cap alpha.. radiation. Atomic parameters were obtained by a combination of Patterson and Fourier techniques and refined by full-matrix least squares to a final R(F) value of 0.023 for all data. The bond lengths and angles in the molecule agree well with those of other thiopyrimidines (C(2) - S = 1.677 A). The conformation of the sugar ring relative to the base is anti with a torsion angle chi(O(1')--C(1') ..-->.. N(1)--C(6)) of 17/sup 0/. The sugar exists in the 3'-endo conformation. The O(5')--C(5') bond is gauche to C(4) - O(1') and trans to C(4')--C(3') (torsion angles of 74 and -169/sup 0/ respectively). The molecules are linked together in the crystal by hydrogen bonds in an intricate network which is identical to that inferred by Kojic-Prodic, Liminga, Sljukic and Ruzic-Toros (Acta Cryst. (1974), B30, 1550-1555) for the crystal structure of 5,6-dihydro-2-thiouridine. 2 figures; 6 tables.

  18. Syntheses and Crystal Structures of Ferrocenoindenes

    Directory of Open Access Journals (Sweden)

    Gerhard Laus

    2013-02-01

    Full Text Available Ferrocenoindenes display planar chirality and thus represent valuable ligands for asymmetric catalysis. Here, we report on the synthesis of novel 3-(1,1-dibromomethyleneferroceno[1,2-a]indene, (Z-3-(1-bromomethylene-6-iodoferroceno[1,2-a]indene, and benzo[5,6-f]ferroceno[2,3,a]inden-1-one. Any application-oriented design of chiral catalysts requires fundamental knowledge about the ligands involved, not only in terms of atom-connectivity, but also in terms of their three-dimensional structure and steric demand. Therefore, the crystal structures of 2-ferrocenylbenzoic acid, ferroceno[1,2-a]indene, and (Z-3-(1-bromomethylene-6-iodoferroceno[1,2-a]indene have been determined. The bond-lengths that can be retrieved therefrom also allow for an estimation of the reactivity of the aryl-iodo, bromo-methylidene and dibromomethylidene moieties.

  19. The crystal structure of scandium dyhydrate triglycolate

    International Nuclear Information System (INIS)

    Dukareva, L.M.; Antishkina, A.S.; Porai-Koshits, M.A.; Ostrikova, V.N.; Arkhangel'skij, I.V.; Amanov, A.Z.

    1978-01-01

    The structure of colorless crystals of scandium glycolate dehydrate Sc(CH 2 OHCOO) 3 x2H 2 O, synthesized at the chemical department of MSU has been investigated. Parameters of the monoclinic lattice are determined according to roentgenograms of swing and Kforograms and are specified using the DRON-1 diffractor: a=14.624-+0.005 A; b=13.052-+0.003 A; c=5.730+-0.003 A; γ=96.26 deg+-0.01 deg; rhosub(exper.)=1.09 g/cm 3 ; Z=4; Sp.=P 2/b. Experimental photographic data are obtained using the KFOR chamber. Scannings of the layer lines h anti Ko-h anti K4, containing 742 independent reflexes are taken. Deciphering of the structure is carried out by means of analysis of the Paterson functions distribution and conventional and differential electron densities. Description of the system is presented

  20. Structure, thermodynamics, and crystallization of amorphous hafnia

    International Nuclear Information System (INIS)

    Luo, Xuhui; Demkov, Alexander A.

    2015-01-01

    We investigate theoretically amorphous hafnia using the first principles melt and quench method. We identify two types of amorphous structures of hafnia. Type I and type II are related to tetragonal and monoclinic hafnia, respectively. We find type II structure to show stronger disorder than type I. Using the phonon density of states, we calculate the specific heat capacity for type II amorphous hafnia. Using the nudged elastic band method, we show that the averaged transition barrier between the type II amorphous hafnia and monoclinic phase is approximately 0.09 eV/HfO 2 . The crystallization temperature is estimated to be 421 K. The calculations suggest an explanation for the low thermal stability of amorphous hafnia

  1. Upcoversion performance improvement of NaYF{sub 4}:Yb, Er by Sn codoping: Enhanced emission intensity and reduced decay time

    Energy Technology Data Exchange (ETDEWEB)

    Yu, Han, E-mail: fjfzyh@fzu.edu.cn [College of Materials Science and Engineering, Fuzhou University, Fuzhou, Fujian 350108 (China); Cao, Wenbing [College of Materials Science and Engineering, Fuzhou University, Fuzhou, Fujian 350108 (China); Huang, Qingming [Instrumentation Analysis and Research Center, Fuzhou University, Fuzhou, Fujian 350002 (China); Ma, En [Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences, Fuzhou, Fujian 350002 (China); Zhang, Xinqi [Instrumentation Analysis and Research Center, Fuzhou University, Fuzhou, Fujian 350002 (China); Yu, Jianchang [College of Materials Science and Engineering, Fuzhou University, Fuzhou, Fujian 350108 (China)

    2013-11-15

    In this manuscript we report a phenomenon that upconversion emission intensity of Er{sup 3+} was enhanced while decay time constant was decreased obviously by Sn codoping with Yb/Er into hexagonal NaYF{sub 4} synchronously. X-ray powder diffiraction, field emission scanning electron microscope, transmission electron microscopy, X-ray photoelectron spectroscopy, electron spin-resonance spectroscopy and upconversion emission spectra were employed to explore the relation of crystal structure and properties. From these characterizations we found that symmetry of the rare earth ion local crystal field could be tuned by different Sn codoping concentration. For the variable valence property of Sn the local crystal field asymmetry and emission intensity of NaYF{sub 4}:Yb, Er arrived to the maximum when 3 mol% Sn was codoped, while decay time was reduced. The study of this changing tends of upconversion emission intensity and decay time constant may be helpful for design and fabrication of high performance upconversion materials. - Graphical abstract: Variable-valenced Sn is introduced with Yb/Er into NaFY{sub 4} to tune structure and local crystal field. Upconversion emission intensity of Er{sup 3+} was enhanced while decay time constant was decreased. Display Omitted - Highlights: • NaYF{sub 4}: Yb, Er was codoped with different concentration Sn. • Upconversion emission intensity was enhanced while decay time constant was decreased. • Introduction of variable-valenced Sn is effective to tune structure and crystal field of NaFY{sub 4}.

  2. 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 ...

  3. Structural Transitions in Cholesteric Liquid Crystal Droplets

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Ye; Bukusoglu, Emre; Martínez-González, José A.; Rahimi, Mohammad; Roberts, Tyler F.; Zhang, Rui; Wang, Xiaoguang; Abbott, Nicholas L.; de Pablo, Juan J.

    2016-07-26

    Confinement of cholesteric liquid crystals (ChLC) into droplets leads to a delicate interplay between elasticity, chirality, and surface energy. In this work, we rely on a combination of theory and experiments to understand the rich morphological behavior that arises from that balance. More specifically, a systematic study of micrometer-sized ChLC droplets is presented as a function of chirality and surface energy (or anchoring). With increasing chirality, a continuous transition is observed from a twisted bipolar structure to a radial spherical structure, all within a narrow range of chirality. During such a transition, a bent structure is predicted by simulations and confirmed by experimental observations. Simulations are also able to capture the dynamics of the quenching process observed in experiments. Consistent with published work, it is found that nanoparticles are attracted to defect regions on the surface of the droplets. For weak anchoring conditions at the nanoparticle surface, ChLC droplets adopt a morphology similar to that of the equilibrium helical phase observed for ChLCs in the bulk. As the anchoring strength increases, a planar bipolar structure arises, followed by a morphological transition to a bent structure. The influence of chirality and surface interactions are discussed in the context of the potential use of ChLC droplets as stimuli-responsive materials for reporting molecular adsorbates.

  4. 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.

  5. A crystal chemistry approach for high-power ytterbium doped solid-state lasers: diffusion-bonded crystals and new crystalline hosts

    International Nuclear Information System (INIS)

    Gaume, R.

    2002-11-01

    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 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 3+ :GdVO 4 , Yb 3+ :GdAlO 3 , Yb 3+ :Gd 2 O 3 , Yb 3+ :Sc 2 SiO 5 , Yb 3+ :CaSc 2 O 4 and Yb 3+ :SrSc 2 O 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 3+ :BOYS, a largely-tunable laser material which is of great interest for femtosecond pulses generation. (author)

  6. 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

  7. Electronic structure of single crystal C60

    International Nuclear Information System (INIS)

    Wu, J.; Shen, Z.X.; Dessau, D.S.; Cao, R.; Marshall, D.S.; Pianetta, P.; Lindau, I.; Yang, X.; Terry, J.; King, D.M.; Wells, B.O.; Elloway, D.; Wendt, H.R.; Brown, C.A.; Hunziker, H.; Vries, M.S. de

    1992-01-01

    We report angle-resolved photoemission data from single crystals of C 60 cleaved in UHV. Unlike the other forms of pure carbon, the valence band spectrum of C 60 consists of many sharp features that can be essentially accounted for by the quantum chemical calculations describing individual molecules. This suggests that the electronic structure of solid C 60 is mainly determined by the bonding interactions within the individual molecules. We also observe remarkable intensity modulations of the photoemission features as a function of photon energy, suggesting strong final state effects. Finally, we address the issue of the band width of the HOMO state of C 60 . We assert that the width of the photoemission peak of C 60 does not reflect the intrinsic band width because it is broadened by the non 0-0 transitions via the Franck-Condon principle. Our view point provides a possible reconciliation between these photoemission data and those measured by other techniques. (orig.)

  8. Downshifting by energy transfer in Eu{sup 3+}/Yb{sup 3+} codoped Ba{sub 4}La{sub 6}(SiO{sub 4}){sub 6}O glass ceramics

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, W.J., E-mail: wjzhang03@163.com [School of Material Science and Engineering and Shandong Provincial Key Lab of Preparation and Measurement of Building Materials, University of Jinan, Jinan 250022 (China); State Key Lab of Luminescent Materials and Devices and Institute of Optical Communication Materials, South China University of Technology, Guangzhou 510641 (China); Li, X.B.; Wu, L.J.; Yu, Y.Y.; Wang, X.Z.; Liu, S.Q.; Wang, Z. [School of Material Science and Engineering and Shandong Provincial Key Lab of Preparation and Measurement of Building Materials, University of Jinan, Jinan 250022 (China); Wang, W.C.; Liu, Y. [State Key Lab of Luminescent Materials and Devices and Institute of Optical Communication Materials, South China University of Technology, Guangzhou 510641 (China)

    2017-03-01

    We report on an efficient near-infrared downshifting in Eu{sup 3+}/Yb{sup 3+} codoped glass ceramics containing Ba{sub 4}La{sub 6}(SiO{sub 4}){sub 6}O crystals. The structural and luminescence properties were characterized by X-ray diffraction (XRD), scanning electron microscopy (SEM), static and dynamic photoemission and excitation spectroscopy. After crystallization, the doping ions are found to be selectively incorporated into the precipitated oxyapatite crystals on La{sup 3+} sites, contributing to the remarkably enhanced visible emission of Eu{sup 3+} under 394 nm excitation. The Eu{sup 3+}/Yb{sup 3+} codoped glass ceramics additionally exhibits efficient near-infrared luminescence of Yb{sup 3+} around 1000 nm upon photon excitation of Eu{sup 3+} within the 300–550 nm range. The reduced visible emission and decay time of {sup 5}D{sub 0} state with Yb{sup 3+} codoping further confirm the energy transfer from Eu{sup 3+} to Yb{sup 3+}, which is promoted due to the shortened distance between Eu{sup 3+} and Yb{sup 3+} within crystals. The maximum energy transfer efficiency is evaluated to be 61%. It is revealed that energy transfer process occurs predominantly through the cross relaxation of Eu{sup 3+}({sup 5}D{sub 0}) + Yb{sup 3+}({sup 2}F{sub 7/2}) → Eu{sup 3+}({sup 7}F{sub 6}) + Yb{sup 3+}({sup 7}F{sub 5/2}).

  9. Dependence of upconversion emission intensity on Yb3+ concentration in Er3+/Yb3+ co-doped flake shaped Y2(MoO4)3 phosphors

    International Nuclear Information System (INIS)

    Lu Weili; Cheng Lihong; Zhong Haiyang; Sun Jiashi; Wan Jing; Tian Yue; Chen Baojiu

    2010-01-01

    Yttrium molybdate phosphors with fixed Er 3+ and various Yb 3+ concentrations were synthesized via a co-precipitation method. The crystal structure and the morphology of the phosphor were characterized by means of x-ray diffraction and field-emission scanning electron microscopy. Under 980 nm excitation, red and green upconversion emissions centred at 660, 553 and 530 nm were observed. Quantitative analyses on the dependence of upconversion emission intensity on the working current of a laser diode (LD) indicated that two-photon processes are responsible for both red and green upconversion emissions in both cases of low and high Yb 3+ concentrations. The relationship between the emission intensity ratio of 2 H 11/2 → 4 I 15/2 to 4 S 3/2 → 4 I 15/2 and the working current of the LD was studied for the samples doped with low and high Yb 3+ concentrations. Finally, a set of rate equations was established based on the possible upconversion mechanism, and an empirical formula was proposed to describe the Yb 3+ concentration dependence of upconversion emission intensity; the empirical formula fits well with the experimental data.

  10. Formamidinium iodide: crystal structure and phase transitions

    Directory of Open Access Journals (Sweden)

    Andrey A. Petrov

    2017-04-01

    Full Text Available At a temperature of 100 K, CH5N2+·I− (I, crystallizes in the monoclinic space group P21/c. The formamidinium cation adopts a planar symmetrical structure [the r.m.s. deviation is 0.002 Å, and the C—N bond lengths are 1.301 (7 and 1.309 (8 Å]. The iodide anion does not lie within the cation plane, but deviates from it by 0.643 (10 Å. The cation and anion of I form a tight ionic pair by a strong N—H...I hydrogen bond. In the crystal of I, the tight ionic pairs form hydrogen-bonded zigzag-like chains propagating toward [20-1] via strong N—H...I hydrogen bonds. The hydrogen-bonded chains are further packed in stacks along [100]. The thermal behaviour of I was studied by different physicochemical methods (thermogravimetry, differential scanning calorimetry and powder diffraction. Differential scanning calorimetry revealed three narrow endothermic peaks at 346, 387 and 525 K, and one broad endothermic peak at ∼605 K. The first and second peaks are related to solid–solid phase transitions, while the third and fourth peaks are attributed to the melting and decomposition of I. The enthalpies of the phase transitions at 346 and 387 K are estimated as 2.60 and 2.75 kJ mol−1, respectively. The X-ray powder diffraction data collected at different temperatures indicate the existence of I as the monoclinic (100–346 K, orthorhombic (346–387 K and cubic (387–525 K polymorphic modifications.

  11. Diffusion pathway of mobile ions and crystal structure of ionic and mixed conductors. A brief review

    International Nuclear Information System (INIS)

    Yashima, Masatomo

    2009-01-01

    A brief review on the field of Solid State Ionics, including the diffusion pathway of mobile ions, crystal structure and materials, is presented. In the fluorite-structured ionic conductors such as ceria solid solution Ce 0.93 Y 0.07 O 1.96 , bismuth oxide solid solution δ-Bi 1.4 Yb 0.6 O 3 and copper iodide CuI, a similar curved diffusion pathway along the directions is observed. In the ionic and mixed conductors with the cubic ABO 3 perovskite-type structure such as lanthanum gallate and lanthanum cobaltite solid solutions, the mobile ions diffuse along a curved line keeping the interatomic distance between the B cation and O 2- anion to some degree. The structure and diffusion path of double-perovskite-type La 0.64 Ti 0.92 Nb 0.08 O 2.99 , K 2 NiF 4 -type (Pr 0.9 La 0.1 ) 2 (Ni 0.74 Cu 0.21 Ga 0.05 )O 4+δ , and apatite-type La 9.69 (Si 5.70 Mg 0.30 )O 26.24 are described. The diffusion paths of Li + ions in La 0.62 Li 0.16 TiO 3 and Li 0.6 FePO 4 are two- and one-dimensional, respectively. (author)

  12. Structural, morphological and luminescence properties of nanocrystalline up-converting Y{sub 1.89}Yb{sub 0.1}Er{sub 0.01}O{sub 3} phosphor particles synthesized through aerosol route

    Energy Technology Data Exchange (ETDEWEB)

    Lojpur, V.; Mancic, L. [Institute of Technical Sciences of the Serbian Academy of Sciences and Arts, K. Mihailova 35/IV, 11000 Belgrade (Serbia); Rabanal, M.E. [University Carlos III of Madrid, Avd. Universidad 30, 28911 Leganes, Madrid (Spain); Dramicanin, M.D. [Vinca Institute of Nuclear Science, University of Belgrade, P.O. Box 522, Belgrade (Serbia); Tan, Z.; Hashishin, T.; Ohara, S. [JWRI, Osaka University, 11-1 Mihogaoka, Ibaraki, Osaka 567-0047 (Japan); Milosevic, O., E-mail: olivera.milosevic@itn.sanu.ac.rs [Institute of Technical Sciences of the Serbian Academy of Sciences and Arts, K. Mihailova 35/IV, 11000 Belgrade (Serbia)

    2013-12-15

    Highlights: •The Y{sub 1.89}Yb{sub 0.1}Er{sub 0.01}O{sub 3} phosphor particles are synthesized via aerosol route. •We report influence of process parameters on the particle structure and morphology. •Spherical, submicronic size and nano-crystalline particle morphology are confirmed. •The particles show improved luminescence properties and decay time. •Synthesized powders exhibit the temperature dependant up-conversion emission. -- Abstract: Nanocrystalline up-converting Y{sub 2}O{sub 3}:Yb{sup 3+}, Er{sup 3+} phosphor particles were processed in a dispersed system-aerosol, generated ultrasonically at 1.3 MHz from common nitrate precursor solution having fixed ytterbium-to-erbium concentration ratio. The appropriate process parameters: residence time 21 s, carrier gas (air) flow rate 1.6 dm{sup 3}/min, synthesis temperature 900 °C, led to the formation of un-agglomerated spherical nanostructured secondary particles, having mean particle size of approx 450 nm, composed of primary nanoscaled (20 nm) subunits. In order to reach targeting phase crystallinity, the as-prepared particles were additionally annealed at 1100 °C in air for 12, 24 and 48 h, respectively. Particle structure, morphology and purity were analyzed by X-ray powder diffraction (XRPD), scanning electron microscopy (FESEM/SEM), analytical and high resolution transmission electron microscopy (TEM/HRTEM) in combination with energy dispersive X-ray analysis and Fourier Transform Infrared Spectroscopy (FTIR). All samples crystallized in a cubic bixbyte-structure, space group Ia-3. The crystallite size changed with annealing time from 30 nm in as-prepared sample to 135 nm in sample annealed for 48 h, respectively. Emission spectra were assigned to the following trivalent erbium f–f electronic transitions: {sup 2}H{sub 9/2} → {sup 4}I{sub 15/2} (blue: 407–420 nm), ({sup 2}H{sub 11/2}, {sup 4}S{sub 3/2}) → {sup 4}I{sub 15/2} (green: 510–590 nm), and {sup 4}F{sub 9/2} → {sup 4}I{sub 15

  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. 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.

  15. Al2O3 influence on structural, elastic, thermal properties of Yb(3+) doped Ba-La-tellurite glass: evidence of reduction in self-radiation trapping at 1μm emission.

    Science.gov (United States)

    Balaji, S; Biswas, K; Sontakke, A D; Gupta, G; Ghosh, D; Annapurna, K

    2014-12-10

    Ba-La-tellurite glasses doped with Yb(3+) ions have been prepared through melt quenching technique by modifying their composition with the inclusion of varied concentration of Al2O3 to elucidate its effects on glass structural, elastic, thermal properties and Yb(3+) ion NIR luminescence performance. The FTIR spectral analysis indicates Al2O3 addition is promoting the conversion of BOs from NBOs which have been generated during the process of depolymerisation of main glass forming TeO4 units. The elastic properties of the glass revealed an improved rigidity of the glass network on addition of Al2O3. In concurrence to this, differential thermal analysis showed an increase in glass transition temperature with improved thermal stability factor. Also, Yb(3+) fluorescence dynamics demonstrated that, Al2O3 inclusion helps in restraining the detrimental radiation trapping of ∼1μm emission. Copyright © 2014 Elsevier B.V. All rights reserved.

  16. 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.

  17. Study of chromites YbMIICr2O5,5 (MII - Mg, Ca, Sr, Ba by X-ray diffraction

    Directory of Open Access Journals (Sweden)

    B. Kasenov

    2012-03-01

    Full Text Available Compounds of composition YbMeMnFeO5,5 (Me – Mg, Ca, Sr, Ba are synthesized from Yb2O3, , Cr2O3 and MgCO3, CaCO3, SrCO3, BaCO3 by solid phase method. X-ray powder diffraction showed that the compound YbMgCr2O5,5, YbCaCr2O5,5, YbSrCr2O5,5, YbBaCr2O5,5 crystallizes in the tetragonal crystal system.

  18. 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.

  19. Luminescence property and emission enhancement of YbAlO3:Mn4+ red phosphor by Mg2+ or Li+ ions

    Science.gov (United States)

    Cao, Renping; Luo, Wenjie; Xu, Haidong; Luo, Zhiyang; Hu, Qianglin; Fu, Ting; Peng, Dedong

    2016-03-01

    YbAlO3:Mn4+, YbAlO3:Mn4+, Li+, and YbAlO3:Mn4+, Mg2+ phosphors are synthesized by high temperature solid-state reaction method in air. Their crystal structures and luminescence properties are investigated. Photoluminescence excitation (PLE) spectrum monitored at 677 nm contains broad PLE band with three PLE peaks located at ∼318, 395, and 470 nm within the range 220-600 nm. Emission spectra with excitation 318 and 470 nm exhibit three emission band peaks located at ∼645, 677, and 700 nm in the range of 610-800 nm and their corresponding chromaticity coordinates are about (x = 0.6942, y = 0.3057). The possible luminous mechanism of Mn4+ ion is analyzed by the simple energy level diagram of Mn4+ ion. The optimum Mn4+-doped concentration in YbAlO3:Mn4+ phosphor is about 0.4 mol% and the luminescence lifetime of YbAlO3:0.4%Mn4+ phosphor is ∼0.59 ms. Emission intensity of YbAlO3:0.4%Mn4+ phosphor can be enhanced ∼6 times after Mg2+ ion is co-doped and it is ∼2 times when Li+ ion is co-doped. The content in the paper is useful to research new Mn4+-doped luminescence materials and improve luminescence property of other Mn4+-doped phosphors.

  20. 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.

  1. 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.

  2. Physicochemical and crystal structure analyses of the antidiabetic agent troglitazone.

    Science.gov (United States)

    Kobayashi, Katsuhiro; Fukuhara, Hiroshi; Hata, Tadashi; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji

    2003-07-01

    The antidiabetic agent troglitazone has two asymmetric carbons located at the chroman ring and the thiazolidine ring and is produced as a mixture of equal amounts of four optical isomers, 2R-5S, 2S-5R, 2R-5R, and 2S-5S. The crystalline powdered drug substance consists of two diastereomer pairs, 2R-5R/2S-5S and 2R-5S/2S-5R. There are many types of crystals obtained from various crystallization conditions. The X-ray structure analysis and the physicochemical analyses of troglitazone were performed. The solvated crystals of the 2R-5R/2S-5S pair were crystallized from several solutions: methanol, ethanol, acetonitrile, and dichloromethane. The ratio of solvent and troglitazone was 1 : 2 (L1/2-form). The monohydrate crystals were obtained from aqueous acetone solution (L1-form). On the other hand, only an anhydrate crystal of the 2R-5S/2S-5R pair was crystallized from various solutions (H0-form). The dihydrous mixed crystal (MA2-form) was obtained from a mixture of the two diastereomer pairs of 2R-5R/2S-5S and 2R-5S/2S-5R in equal amounts by the slow evaporation of aqueous acetone solution. The crystal structure of the MA2-form is similar to the H0-form. When the MA2 crystal was kept under low humidity, it was converted into the dehydrated form (MA0-form) with retention of the single crystal form. The structure of the MA0-form is isomorphous to the H0-form. The MA2-form was converted into the MA0-form and vice versa with retention of the single crystal under low and high humidity, respectively. The crystallization and storage conditions of the drug substances were successfully analyzed.

  3. 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.

  4. Spectrum fluctuations from regular and damped rotational structures in {sup 16}`8Yb and {sup 163}Tm nuclei

    Energy Technology Data Exchange (ETDEWEB)

    Herskind, B; Dossing, T; Ninel, N; Atac, A; Jensen, H J; Hagemann, G B; Lieder, R M; Maj, A; Nyberg, J; Piiparinen, M; Sugawara, M; Virtanen, A [Niels Bohr Inst., Copenhagen (Denmark); Leoni, S; Vigezzi, E; Bosetti, P; Bracco, A; Broglia, R A; Million, B [Milan Univ. (Italy); Matsuo, M [Kyoto Univ., Uji (Japan). Uji Research Center of Yukawa Inst. for Theoretical Physics; Bergstrom, M; Brockstedt, A; Carlsson, H; Ekstrom, P; Nordlund, A; Ryde, H [Lund Univ. (Sweden). Dept. of Physics; Jongman, J [Rijksuniversiteit Groningen (Netherlands). Kernfysisch Versneller Inst.; Ingebretsen, F; Tjom, P O [Oslo Univ. (Norway); Lonnroth, T [Aabo Akademi, Turku (Finland). Dept. of Physics

    1992-08-01

    A new method has been developed for analyzing fluctuations of count in two-dimensional gamma ray energy coincidence spectra of deformed nuclei formed in heavy ion fusion reactions. Most of the gamma decay cascades flow through regions of high level density, and the method is based upon assumptions about average properties of the excited states. Transition energies along discrete rotational bands are viewed as randomly selected from a continuous distribution of rotational frequencies and moments of inertia. For damped rotational motion, implying a mixing of the rotational bands, a random matrix model is assumed, leading to smooth energy spectra, and strong fluctuations of the transition strengths. The method is illustrated for {sup 168}Yb and {sup 163}Tm. 4 refs., 4 figs.

  5. Benefits of Silica Core-Shell Structures on the Temperature Sensing Properties of Er,Yb:GdVO4 Up-Conversion Nanoparticles.

    Science.gov (United States)

    Savchuk, Oleksandr A; Carvajal, Joan J; Cascales, C; Aguiló, M; Díaz, F

    2016-03-23

    We studied the temperature-dependent luminescence of GdVO4 nanoparticles co-doped with Er(3+) (1 mol %) and Yb(3+) (20 mol %) and determined their thermal sensing properties through the fluorescence intensity ratio (FIR) technique. We also analyzed how a silica coating, in a core-shell structure, affects the temperature sensing properties of this material. Spectra were recorded in the range of biological temperatures (298-343 K). The absolute sensitivity for temperature determination calculated for the core-shell nanoparticles is double the one calculated for bare nanoparticles, achieving a thermal resolution of 0.4 K. Moreover, silica-coated nanoparticles show good dispersibility in different solvents, such as water, DMSO, and methanol. Also, they show good luminescence stability without interactions with solvent molecules. Furthermore, we also observed that the silica coating shell prevents progressive heating of the nanoparticles during prolonged excitation periods with the 980 nm laser, preventing effects on their thermometric applications.

  6. Low-temperature growth and electronic structures of ambipolar Yb-doped zinc tin oxide transparent thin films

    Science.gov (United States)

    Oh, Seol Hee; Ferblantier, Gerald; Park, Young Sang; Schmerber, Guy; Dinia, Aziz; Slaoui, Abdelilah; Jo, William

    2018-05-01

    The compositional dependence of the crystal structure, optical transmittance, and surface electric properties of the zinc tin oxide (Zn-Sn-O, shortened ZTO) thin films were investigated. ZTO thin films with different compositional ratios were fabricated on glass and p-silicon wafers using radio frequency magnetron sputtering. The binding energy of amorphous ZTO thin films was examined by a X-ray photoelectron spectroscopy. The optical transmittance over 70% in the visible region for all the ZTO films was observed. The optical band gap of the ZTO films was changed as a result of the competition between the Burstein-Moss effect and renormalization. An electron concentration in the films and surface work function distribution were measured by a Hall measurement and Kelvin probe force microscopy, respectively. The mobility of the n- and p-type ZTO thin films have more than 130 cm2/V s and 15 cm2/V s, respectively. We finally constructed the band structure which contains band gap, work function, and band edges such as valence band maximum and conduction band minimum of ZTO thin films. The present study results suggest that the ZTO thin film is competitive compared with the indium tin oxide, which is a representative material of the transparent conducting oxides, regarding optoelectronic devices applications.

  7. Development of Yb-169 radiation source for new nondestructive inspection

    International Nuclear Information System (INIS)

    Yamabayashi, Hisamichi

    1994-01-01

    As the nondestructive inspection method for large structures, there has been radiography, and X-ray and γ-ray have been used as the radiation. The transmissivity of radiation through materials changes by the energy of the radiation and the density and thickness of the materials. At present about 880 γ-ray radiography apparatuses are used in Japanese private enterprises, and about 70% of them use 192 Ir γ-ray sources, and about 30% use 60 Co or 137 Cs sources. Recently the defect inspection for the worlded parts of thin wall small tubes and so on have become to be regarded as important, and the 169 Yb source that emits lower energy γ-ray is suitable to the purpose. There are many reports that 169 Yb radiography was applied successfully. As the 169 Yb radiation source, pellets and balls are on the market. 169 Yb is made by the neutron irradiation of 168 Yb in nuclear reactors. The characteristics of 169 Yb, the manufacture of 169 Yb radiation sources and the applicability of 169 Yb radiation sources to nondestructive inspection are reported. Also in Japan, many basic experiments on 169 Yb radiation sources have been carried out, and the irradiation apparatuses are small and light, and the control area can be set small. (K.I.)

  8. Y2O3:Yb/Er nanotubes: Layer-by-layer assembly on carbon-nanotube templates and their upconversion luminescence properties

    International Nuclear Information System (INIS)

    Huang, Weishi; Shen, Jianfeng; Wan, Lei; Chang, Yu; Ye, Mingxin

    2012-01-01

    Graphical abstract: Well-shaped Y 2 O 3 :Yb/Er nanotubes have been successfully synthesized on a large scale via layer-by-layer assembly on carbon nanotubes templates followed by a subsequent heat treatment process. The as-prepared Y 2 O 3 :Yb/Er nanotubes show a strong red emission corresponding to the 4 F 9/2 – 4 I 15/2 transition of the Er 3+ ions under excitation at 980 nm. Display Omitted Highlights: ► Well-shaped Y 2 O 3 :Yb/Er nanotubes have been successfully synthesized. ► CNTs were used as templates for Y 2 O 3 :Yb/Er nanotubes. ► LBL assembly and calcination were used for preparation of Y 2 O 3 :Yb/Er nanotubes. ► The as-prepared Y 2 O 3 :Yb/Er nanotubes show a strong red emission. -- Abstract: Well-shaped Y 2 O 3 :Yb/Er nanotubes have been successfully synthesized on a large scale via layer-by-layer (LBL) assembly on carbon nanotubes (CNTs) templates followed by a subsequent heat treatment process. The crystal structure, element analysis, morphology and upconversion luminescence properties were characterized. XRD results demonstrate that the diffraction peaks of the samples calcinated at 800 °C or above can be indexed to the pure cubic phase of Y 2 O 3 . SEM images indicate that a large quantity of uniform and rough nanotubes with diameters of about 30–60 nm can be observed. The as-prepared Y 2 O 3 :Yb/Er nanotubes show a strong red emission corresponding to the 4 F 9/2 – 4 I 15/2 transition of the Er 3+ ions under excitation at 980 nm, which have potential applications in such fields as nanoscale devices, molecular catalysts, nanobiotechnology, photonics and optoelectronics.

  9. 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

  10. 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.

  11. 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.

  12. Crystal structure and ion-diffusion pathway of inorganic materials through neutron diffraction

    International Nuclear Information System (INIS)

    Yashima, Masatomo

    2012-01-01

    The present brief review describes the application of neutron powder diffractometry and maximum-entropy method to the studies of crystal structure and diffusional pathways of mobile ions in ionic conducting ceramic materials. La 0.62 Li 0.16 TiO 3 and L i0.6 FePO 4 exhibit two- and one-dimensional networks of Li cation diffusional pathways, respectively. In the fluorite-structure ionic conductors such as celia solid solution Ce 0.93 Y 0.07 O 1.96 , bismuth oxide solid solution δ-Bi 1.4 Yb 0.6 O 3 and copper iodide CuI, a similar curved diffusion pathway along the directions is observed. In the cubic ABO 3 perovskite-type ionic conductor, lanthanum gallate solid solution, the mobile ions diffuse along a curved line keeping the interatomic distance between the B cation and O 2- anion. We have experimentally confirmed that the anisotropic thermal motions of the apex O2 atom and the interstitial O3 atoms are essential for the high oxygen permeability of the K 2 NiF 4 -type mixed conductor. Diffusion paths of proton are visualized along c axis in hexagonal hydroxyapatite. (author)

  13. The crystal structure and twinning of neodymium gallium perovskite single crystals

    International Nuclear Information System (INIS)

    Ubizskii, S.B.; Vasylechko, L.O.; Savytskii, D.I.; Matkovskii, A.O.; Syvorotka, I.M.

    1994-01-01

    By means of X-ray structure analysis, the crystal structure of neodymium gallium perovskite (NGP) single crystals (NdGaO 3 ) being used as a substrate for HTSC film epitaxy has been refined and the position of atoms has been determined. The possibility of YBa 2 Cu 3 O 7-x film epitaxy on the plane (110) of NGP crystal as well as its advantages and pitfalls are analysed from structural data. The twinning types in the NGP crystal were established. The twinning structure of NGP substrates is found to be stable up to a temperature of 1173 K, as differentiated from the LaGaO 3 and LaAlO 3 substrates. It is intimated that the twinning in the NGP substrates oriented as (001) can result in creation of 90 degrees twin bonds in a film, and in the case of (110)-oriented plates it is possible to ignore the twinning presence in substrate completely. (author)

  14. Preparation and crystal structure of Ca4Sb2O

    International Nuclear Information System (INIS)

    Eisenmann, B.; Limartha, H.; Schaefer, H.

    1980-01-01

    The formerly described compound Ca 2 Sb is to be corrected to Ca 4 Sb 2 O as shown by X-ray diffractometer data of single crystals and neutron diffraction diagrams of powders. The compound crystallizes in the K 2 NiF 4 structure type. (orig.)

  15. 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

  16. 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

  17. Crystal structure and crystal growth of the polar ferrimagnet CaBaFe4O7

    Science.gov (United States)

    Perry, R. S.; Kurebayashi, H.; Gibbs, A.; Gutmann, M. J.

    2018-05-01

    Magnetic materials are a cornerstone for developing spintronic devices for the transport of information via magnetic excitations. To date, relatively few materials have been investigated for the purpose of spin transport, mostly due to the paucity of suitable candidates as these materials are often chemically complex and difficult to synthesize. We present the crystal growth and a structure solution on the high-temperature crystal structure of the layered, polar ferrimagnet CaBaFe4O7 , which is a possible new contender for spintronics research. The space group is identified as P 3 by refinement of single crystal and powder neutron diffraction data. At 400 K, the trigonal lattice parameters are a =11.0114 (11 )Å and c =10.330 (3 )Å . The structure is similar to the low-temperature phase with alternating layers of triangular and Kagome-arranged Fe-O tetrahedra. We also present details of the crystal growth by traveling solvent method.

  18. Synthesis, crystal structure and Thermogravimetry of ortho-phthalic ...

    Indian Academy of Sciences (India)

    satisfied by two chelated carboxylates while fifth and sixth co-ordination positions are satisfied by monodentate ... Keywords. o-Phthalic acid; coordination polymer; X-ray crystal structure; Copper(II); EPR; TGA. 1. .... Absorption coefficient.

  19. 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.

  20. Phase relations, crystal structures and physical properties of nuclear fuels

    International Nuclear Information System (INIS)

    Tagawa, Hiroaki; Fujino, Takeo; Tateno, Jun

    1975-07-01

    Phase relations, crystal structures and physical properties of the compounds for nuclear fuels are presented, including melting point, thermal expansion, diffusion and magnetic and electric properties. Emphasis is on oxides, carbides and nitrides of thorium, uranium and plutonium. (auth.)

  1. Ternary rare-earth bismuthides RE5SiBi 2 and RE5GeBi 2 ( RE=La-Nd, Gd-Er): Stabilization of the β-Yb 5Sb 3-type structure through tetrel substitution

    Science.gov (United States)

    Barry, Stephen D.; Tkachuk, Andriy V.; Bie, Haiying; Blanchard, Peter E. R.; Mar, Arthur

    2011-01-01

    Ternary bismuthides RE5TtBi 2 containing rare-earth ( RE=La-Nd, Gd-Er) and tetrel ( Tt=Si, Ge) atoms have been prepared by arc-melting of the elements followed by annealing at 800 °C. They adopt the β-Yb 5Sb 3-type structure (Pearson symbol o P32, space group Pnma, Z=4), as revealed through analysis by single-crystal X-ray diffraction on Ce 5Si 0.869(4)Bi 2.131(4) and powder X-ray diffraction on Ce 5GeBi 2. Cell parameters for the entire series lie in the ranges of a=12.8-11.8 Å, b=9.6-9.0 Å, and c=8.4-7.9 Å. Solid solubility in Ce 5Si xBi 3- x and Pr 5Si xBi 3- x (approximately 0.9≤ x≤1.2, depending on the RE member) is much more limited compared to the antimonides, consistent with a highly ordered structure in which the two possible anion sites are essentially segregated into a smaller one occupied by Tt atoms (CN7) and a larger one occupied by Bi atoms (CN9). Band structure calculations on La 5SiBi 2 confirm the importance of La-La bonding interactions near the Fermi level. X-ray photoelectron spectra support the presence of partially anionic Bi atoms, as indicated by a small negative binding energy shift relative to elemental Bi. The Ce and Pr members undergo magnetic transitions at low temperatures, possibly involving ferromagnetic interactions, that are strongly influenced by the nature of the Tt atom.

  2. Crystal structure, thermal behavior, vibrational spectroscopy and ...

    Indian Academy of Sciences (India)

    64

    A single crystal was carefully selected under polarizing microscope and .... properties of our compound using infrared absorption and Raman scattering. ... pics in Raman at 1762 and 1782 cm-1 are assigned to the δ(HOH) mode of the water ...

  3. 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

  4. Solvothermal syntheses, crystal structures, optical and thermal ...

    Indian Academy of Sciences (India)

    compounds 1–3 exhibit optical band gaps between 2.06 and 2.35 eV. Keywords. .... under a nitrogen stream of 100 mL min. −1 . 2.3 X-ray diffraction. Single-crystal ..... Liu G N, Guo G C, Wang M S, Cai L Z and Huang J S. 2010 Five dimeric ...

  5. The crystal structure of tRNA

    Indian Academy of Sciences (India)

    Madhu

    of yeast alanine tRNA by Robert Holley's group at Cornell. University ... decode nonsense codons) with John Smith and Brenner. However, my ... tRNA from 10 g of unfractionated tRNA. ... tRNA crystals were, in fact, protein (Hendrikson et al.

  6. Hydrothermal syntheses and single crystal structural ...

    Indian Academy of Sciences (India)

    Unknown

    Colourless. 84 lined stainless steel bomb. After heating in a pro- grammable oven at the respective temperatures and autogenous pressures for the notified time scale, cooling was carried out on a ramp of 10°C/h to room temperature. The crystals were collected by filtration, washed with, deionized water followed by diethyl-.

  7. 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)

  8. 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.

  9. Cationic Site-Preference in the Yb14-xCaxAlSb11 (4.81 ≤ x ≤ 10.57 Series: Theoretical and Experimental Studies

    Directory of Open Access Journals (Sweden)

    Gnu Nam

    2016-07-01

    Full Text Available Four quaternary Zintl phases with mixed-cations in the Yb14-xCaxAlSb11 (4.81 ≤ x ≤ 10.57 series have been synthesized by using the arc-melting and the Sn metal-flux reaction methods, and the isotypic crystal structures of the title compounds have been characterized by both powder and single-crystal X-ray diffraction (PXRD and SXRD analyses. The overall crystal structure adopting the Ca14AlSb11-type can be described as a pack of four different types of the spiral-shaped one-dimensional octahedra chains with various turning radii, each of which is formed by the distorted ((Yb/CaSb6 octahedra. Four symmetrically-independent cationic sites contain mixed occupations of Yb2+ and Ca2+ with different mixing ratios and display a particular site preference by two cationic elements. Two hypothetical structural models of Yb4Ca10AlSb11 with different cationic arrangements were designed and exploited to study the details of site and bond energies. QVAL values provided the rationale for the observed site preference based on the electronegativity of each atom. Density of states (DOS curves indicated a semiconducting property of the title compounds, and crystal orbital Hamilton population (COHP plots explained individual chemical bonding between components. Thermal conductivity measurement was performed for Yb8.42(4Ca5.58AlSb11, and the result was compared to compounds without mixed cations.

  10. Frustrated magnetism in Yb{sub 2}Fe{sub 12}P{sub 7}

    Energy Technology Data Exchange (ETDEWEB)

    Grube, Kai; Zocco, Diego A.; Weber, Frank; Kuntz, Sebastian; Loehneysen, Hilbert von [Karlsruhe Institute of Technology, Institut fuer Festkoerperphysik, 76021 Karlsruhe (Germany); Baumbach, Ryan [National High Magnetic Field Laboratory, Tallahassee (United States); Hamlin, James [Departement of Physics, University of Florida, Gainesville (United States); Lum, Ivy; Maple, M. Brian [Department of Physics, University of California, San Diego (United States); Lynn, Jeff; Huang, Qingzhen [NIST Center for Neutron Research, Gaithersburg (United States); Janoschek, Marc [Los Alamos National Laboratory (United States)

    2016-07-01

    Yb{sub 2}Fe{sub 12}P{sub 7} is characterized by a low magnetic transition temperature of T{sub N} ∼1 K and the breakdown of Fermi-liquid behavior. These properties suggest the proximity to a quantum critical point (QCP). The non-Fermi-liquid (NFL) behavior, however, does not conform to the standard QCP scenario described by the Hertz-Millis-Moriya theory. We measured thermal expansion, magnetostriction and magnetization. The pressure dependence was studied up to 15 GPa using resistivity measurements in piston cylinder and diamond anvil cells. The measurements reveal that only a small fraction of the Yb moments participate in the long-range magnetic order. The Grueneisen ratio does not diverge for T → 0 indicating that the NFL behavior is not related to a nearby pressure-induced QCP. In view of the unusual noncentrometric crystal structure, our observations might point to geometric frustration of the magnetic moments.

  11. Crystal structure of actinide metals at high compression

    International Nuclear Information System (INIS)

    Fast, L.; Soederlind, P.

    1995-08-01

    The crystal structures of some light actinide metals are studied theoretically as a function of applied pressure. The first principles electronic structure theory is formulated in the framework of density functional theory, with the gradient corrected local density approximation of the exchange-correlation functional. The light actinide metals are shown to be well described as itinerant (metallic) f-electron metals and generally, they display a crystal structure which have, in agreement with previous theoretical suggestions, increasing degree of symmetry and closed-packing upon compression. The theoretical calculations agree well with available experimental data. At very high compression, the theory predicts closed-packed structures such as the fcc or the hcp structures or the nearly closed-packed bcc structure for the light actinide metals. A simple canonical band picture is presented to explain in which particular closed-packed form these metals will crystallize at ultra-high pressure

  12. 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

  13. Structure of two-, four-, and six-quasiparticle isomers in 174Yb and K-forbidden decays

    Science.gov (United States)

    Dracoulis, G. D.; Lane, G. J.; Kondev, F. G.; Byrne, A. P.; Kibédi, T.; Watanabe, H.; Ahmad, I.; Carpenter, M. P.; Freeman, S. J.; Janssens, R. V.; Hammond, N. J.; Lauritsen, T.; Lister, C. J.; Mukherjee, G.; Seweryniak, D.; Chowdhury, P.; Tandel, S. K.

    2005-04-01

    The stable nucleus 174Yb has been studied using deep-inelastic reactions and time-correlated γ-ray spectroscopy. New intrinsic states assigned include a 370-ns isomer at 1765 keV, which we associate with a predicted Kπ=7- two-quasineutron configuration. Analysis of the alignment and in-band properties of its rotational band, identified using time-correlated coincidences, allows characterization of the configuration. The properties of a newly identified rotational band built on the known 830-μs isomer at 1518 keV support the 6+, 2-quasineutron configuration assignment proposed previously. The 6+ band is fed by a four-quasiparticle, Kπ=14+ isomer at 3699 keV and several higher multiquasiparticle states, including a six-quasiparticle isomer at 6147 keV with K=(22,23). The results are discussed in terms of the states predicted on the basis of multiquasiparticle calculations. The anomalously fast K-forbidden transition strengths from the 14+ isomer are attributed to either K mixing in the neutron configuration or to random mixing in the high-level-density region. The 7- isomer decays are not abnormal, whereas the very hindered E2 transition from the 6+ isomer to the ground-state band remains unexplained.

  14. Simulation of 4f-5d transitions of Yb2+ in potassium and sodium halides

    International Nuclear Information System (INIS)

    Duan Changkui; Tanner, P A

    2008-01-01

    The free ion energy level parameters of Yb 2+ are obtained by fitting the 4f 13 5d Yb 2+ free ion energy levels. A model is proposed for scaling these parameters so that they are appropriate for Yb 2+ in crystals. Treating the scaling factor, the barycenter energy E exc of the 4f 13 5d configuration, and the crystal-field splitting parameter B 4 (dd) as free parameters and adopting the 4f crystal-field parameters of the 4f 13 configuration Yb 3+ ion in other hosts with the same ligands, the absorption spectra of Yb 2+ in MX (M = K, Na; X = F, Cl, Br, I) hosts are well simulated. A model is proposed for taking the effect of charge compensation into account and this shows that the inclusion of charge compensation effects does not significantly alter the calculated electronic absorption spectra but may considerably change the dynamics of the system

  15. Structure of initial crystals formed during human amelogenesis

    Science.gov (United States)

    Cuisinier, F. J. G.; Voegel, J. C.; Yacaman, J.; Frank, R. M.

    1992-02-01

    X-ray diffraction analysis revealed only the existence of carbonated hydroxyapatite (c.HA) during amelogenesis, whereas conventional transmission electron microscopy investigations showed that developing enamel crystals have a ribbon-like habit. The described compositional changes could be an indication for the presence of minerals different from c.HA. However, the absence of identification of such a mineral shows the need of studies by high resolution electron microscopy (HREM) of initial formed human enamel crystals. We demonstrate the existence of two crystal families involved in the early stages of biomineralization: (a) nanometer-size particles which appeared as a precursor phase; (b) ribbon-like crystals, with a structure closely related to c.HA, which by a progressive thickening process tend to attain the mature enamel crystal habit.

  16. Structure-property relations in new fluorophosphate glasses singly- and co-doped with Er{sup 3+} and Yb{sup 3+}

    Energy Technology Data Exchange (ETDEWEB)

    Gonçalves, Tássia S.; Moreira Silva, Raphaell J.; Oliveira Junior, Marcos de; Ferrari, Cynthia R. [Physics Institute of São Carlos, University of São Paulo, São Carlos, SP 13566-590 (Brazil); Poirier, Gäel Y. [Science and Technology Institute, Federal University of Alfenas, Poços de Caldas, MG 37715-400 (Brazil); Eckert, Hellmut, E-mail: eckert@ifsc.usp.br [Physics Institute of São Carlos, University of São Paulo, São Carlos, SP 13566-590 (Brazil); Physical Chemistry Institute, Westfälische Wilhelms Universität Münster, Münster D-48149 (Germany); Camargo, Andrea S.S. de, E-mail: andreasc@ifsc.usp.br [Physics Institute of São Carlos, University of São Paulo, São Carlos, SP 13566-590 (Brazil)

    2015-05-01

    Rare earth (RE{sup 3+})-doped fluorophosphate glasses are among the most promising candidates for high-efficiency laser generation in the near-infrared spectral region. By proper choice of composition, these materials can combine the advantages of fluorides (low phonon energies, low refractive indices, extensive optical window, low hygroscopicity) and of oxides (high chemical and mechanical stability and high dopant solubility), resulting in enhancement of the RE{sup 3+} emissive properties. In this work, we present the synthesis and structural/spectroscopic investigation of new glasses with composition 25BaF{sub 2}25SrF{sub 2}(30-x)Al(PO{sub 3}){sub 3}xAlF{sub 3}(20-z)YF{sub 3}:zREF{sub 3}, where x = 20 or 15, RE = Er{sup 3+} and/or Yb{sup 3+}, z = 0.25–5.0 mol%. Results indicate considerable improvement of the emissive properties of both ions when compared to phosphate or even other fluorophosphate host compositions. Long excited state lifetimes (τ = 10 ms for the Er{sup 3+} level {sup 4}I{sub 13/2}, and τ = 1.3 ms for the Yb{sup 3+} level {sup 2}F{sub 5/2}) imply high fluorescence quantum efficiencies η (up to 85% for both ions). Structural characterization by Raman and multinuclear solid state NMR spectroscopies indicate that the metaphosphate-type chain structure of the Al(PO{sub 3}){sub 3} vitreous framework is partially depolymerized and dominated by Q{sup (0)} and Q{sup (1)} units crosslinked by six-coordinate Al species. As revealed by {sup 27}Al{"3"1P} rotational echo double resonance (REDOR) NMR results the average local aluminum environment of the x = 20 sample comprises 1.6 phosphate and 4.4 fluoride species. These results indicate a clear bonding preference between aluminum and phosphorus, which is consistent with the desired dominance of fluoride species in the local environment of the rare earth and alkaline earth atoms in these glasses. - Highlights: • New fluorophosphate glass composition with excellent photophysical properties.

  17. The concentration effect of upconversion luminescence properties in Er3+/Yb3+-codoped Y2(MoO4)3 phosphors

    International Nuclear Information System (INIS)

    Lu Weili; Cheng Lihong; Sun Jiashi; Zhong Haiyang; Li Xiangping; Tian Yue; Wan Jing; Zheng Yanfeng; Huang Libo; Yu Tingting; Yu Hongquan; Chen Baojiu

    2010-01-01

    Y 2 (MoO 4 ) 3 :Er 3+ /Yb 3+ phosphors with fixed (varied) Er 3+ and varied (fixed) Yb 3+ concentrations were synthesized by a conventional solid-state reaction. The crystal structure of the phosphors was characterized by means of X-ray diffraction (XRD). Upon 980 nm excitation, very weak blue emission, and strong green and red upconversion emissions centered at 485, 525, 545 and 656 nm were observed. The two-photon process was confirmed to be responsible for both the green and red upconversion emissions. The effects of green upconversion emission intensity ratio ( 2 H 11/2 → 4 I 15/2 versus 4 S 3/2 → 4 I 15/2 ) and the integrated upconversion emission intensity on the Yb 3+ and Er 3+ concentrations were studied.

  18. Crystal structure and optical properties of silver nanorings

    Science.gov (United States)

    Zhou, Li; Fu, Xiao-Feng; Yu, Liao; Zhang, Xian; Yu, Xue-Feng; Hao, Zhong-Hua

    2009-04-01

    We report the polyol synthesis and crystal structure characterization of silver nanorings, which have perfect circular shape, smooth surface, and elliptical wire cross-section. The characterization results show that the silver nanorings have well-defined crystal of singly twinned along the whole ring. The spatial distribution of the scattering of a silver nanoring with slanted incidence reveals the unique focus effect of the nanoring, and the focus scattering varies with the incident wavelength. The silver nanorings with perfect geometry and well-defined crystal have potential applications in nanoscaled photonics, plasmonic devices, and optical manipulation.

  19. A new oxytelluride: Perovskite and CsCl intergrowth in Ba{sub 3}Yb{sub 2}O{sub 5}Te

    Energy Technology Data Exchange (ETDEWEB)

    Whalen, J.B., E-mail: icatchsnook@yahoo.com [The National High Magnetic Field Laboratory, Condensed Matter Science Department, 1800 E. Paul Dirac Drive, Tallahassee, FL 32310 (United States); Specialized Crystal Processing, Inc., 400 Capital Circle SE, Suite 18227, Tallahassee, FL 32301-3839 (United States); Besara, T. [The National High Magnetic Field Laboratory, Condensed Matter Science Department, 1800 E. Paul Dirac Drive, Tallahassee, FL 32310 (United States); The Florida Agricultural and Mechanical University-The Florida State University (FAMU-FSU) College of Engineering, Department of Chemical and Biomedical Engineering, 2525 Pottsdamer Street, Tallahassee, FL 32310-6046 (United States); Vasquez, R.; Herrera, F. [The Florida Agricultural and Mechanical University-The Florida State University (FAMU-FSU) College of Engineering, Department of Chemical and Biomedical Engineering, 2525 Pottsdamer Street, Tallahassee, FL 32310-6046 (United States); Sun, J. [The National High Magnetic Field Laboratory, Condensed Matter Science Department, 1800 E. Paul Dirac Drive, Tallahassee, FL 32310 (United States); The Florida Agricultural and Mechanical University-The Florida State University (FAMU-FSU) College of Engineering, Department of Chemical and Biomedical Engineering, 2525 Pottsdamer Street, Tallahassee, FL 32310-6046 (United States); Ramirez, D. [The National High Magnetic Field Laboratory, Condensed Matter Science Department, 1800 E. Paul Dirac Drive, Tallahassee, FL 32310 (United States); The Florida Agricultural and Mechanical University-The Florida State University (FAMU-FSU) College of Engineering, Department of Chemical and Biomedical Engineering, 2525 Pottsdamer Street, Tallahassee, FL 32310-6046 (United States); Specialized Crystal Processing, Inc., 400 Capital Circle SE, Suite 18227, Tallahassee, FL 32301-3839 (United States); Stillwell, R.L. [The National High Magnetic Field Laboratory, Condensed Matter Science Department, 1800 E. Paul Dirac Drive, Tallahassee, FL 32310 (United States); and others

    2013-07-15

    The new oxytelluride Ba{sub 3}Yb{sub 2}O{sub 5}Te was obtained from an alkaline earth flux. Ba{sub 3}Yb{sub 2}O{sub 5}Te crystallizes in the tetragonal space group P4/mmm (#123), with a=4.3615(3) Å and c=11.7596(11) Å, Z=1. The structure combines two distinct building blocks, a Ba{sub 2}Yb{sub 2}O{sub 5} perovskite-like double layer with square bipyramidal coordination of the ytterbium ions, and a CsCl-type BaTe layer. Short range magnetic order is apparent at below 5 K, with the magnetic behavior above this temperature dominated by crystal field effects. The structure may be considered as an analog to the Ruddlesden–Popper phases, where the NaCl-type layer has been replaced by the CsCl-type layer. The two-dimensional magnetic behavior is expected based on the highly anisotropic nature of the structure. - Graphical abstract: Optical images of Ba{sub 3}Yb{sub 2}O{sub 5}Te in transmission (left) and reflected (right) light, with atomic unit cell overlay. - Highlights: • Single crystal synthesis and characterization of a new phase, Ba{sub 3}Yb{sub 2}O{sub 5}Te. • The structure features the BaTe high pressure polymorph intergrowth. • Magnetic susceptibility measurements show short range 2 dimensional ordering. • Heat capacity measurements show a feature at the magnetic ordering temperature. • Optical reflectivity measurements show a {sup 2}F{sub 7/2}→{sup 2}F{sub 5/2} absorption at 976 nm.

  20. The valence state of Yb metal under high pressure determined by XANES measurement up to 34.6 GPa

    International Nuclear Information System (INIS)

    Fuse, Akinori; Nakamoto, Go; Kurisu, Makio; Ishimatsu, Naoki; Tanida, Hajime

    2004-01-01

    The purpose of this study was to accurately determine the valency of Yb at high pressure and room temperature and to clarify the relation between the valence state and the crystal structure of Yb metal. L III -edge X-ray absorption near-edge structure (XANES) spectra were measured to determine the valence state of Yb metal in the pressure range from 0 to 34.6 GPa at room temperature, using a diamond anvil cell (DAC) and synchrotron radiation at SPring-8. In the fcc phase, Yb metal exhibits mixed valence (the mean valence ν-bar >2.1). At the fcc-to-bcc phase transition, a 0.1 jump is found in ν-bar. In the bcc phase, ν-bar(P) is an increasing function of pressure with downward curvature, reaching only 2.55 at 26 GPa. The ν-bar is only 2.65 in the hcp phase at 34.6 GPa. A tendency for saturation in ν-bar(P) to values smaller than 3.0 is found

  1. 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 ...

  2. Crystal structure of ethyl 2,4-dichloroquinoline-3-carboxylate

    Directory of Open Access Journals (Sweden)

    Alberto Cabrera

    2015-12-01

    Full Text Available In the crystal structure of the title compound, C12H9Cl2NO2, the mean planes through the quinoline and carboxylate groups have r.m.s. deviations of 0.006 and 0.021 Å, respectively, and form a dihedral angle of 87.06 (19°. In the crystal, molecules are linked via very weak C—H...O hydrogen bonds, forming chains, which propagate along the c-axis direction.

  3. 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.

  4. 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.

  5. 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

  6. Identification and characterization of NF-YB family genes in tung tree.

    Science.gov (United States)

    Yang, Susu; Wang, Yangdong; Yin, Hengfu; Guo, Haobo; Gao, Ming; Zhu, Huiping; Chen, Yicun

    2015-12-01

    The NF-YB transcription factor gene family encodes a subunit of the CCAAT box-binding factor (CBF), a highly conserved trimeric activator that strongly binds to the CCAAT box promoter element. Studies on model plants have shown that NF-YB proteins participate in important developmental and physiological processes, but little is known about NF-YB proteins in trees. Here, we identified seven NF-YB transcription factor-encoding genes in Vernicia fordii, an important oilseed tree in China. A phylogenetic analysis separated the genes into two groups; non-LEC1 type (VfNF-YB1, 5, 7, 9, 11, 13) and LEC1-type (VfNF-YB 14). A gene structure analysis showed that VfNF-YB 5 has three introns and the other genes have no introns. The seven VfNF-YB sequences contain highly conserved domains, a disordered region at the N terminus, and two long helix structures at the C terminus. Phylogenetic analyses showed that VfNF-YB family genes are highly homologous to GmNF-YB genes, and many of them are closely related to functionally characterized NF-YBs. In expression analyses of various tissues (root, stem, leaf, and kernel) and the root during pathogen infection, VfNF-YB1, 5, and 11 were dominantly expressed in kernels, and VfNF-YB7 and 9 were expressed only in the root. Different VfNF-YB family genes showed different responses to pathogen infection, suggesting that they play different roles in the pathogen response. Together, these findings represent the first extensive evaluation of the NF-YB family in tung tree and provide a foundation for dissecting the functions of VfNF-YB genes in seed development, stress adaption, fatty acid synthesis, and pathogen response.

  7. Advancing Understanding of the +4 Metal Extractant Thenoyltrifluoroacetonate (TTA-); Synthesis and Structure of MIVTTA4 (MIV = Zr, Hf, Ce, Th, U, Np, Pu) and MIII(TTA)4- (MIII = Ce, Nd, Sm, Yb).

    Science.gov (United States)

    Cary, Samantha K; Livshits, Maksim; Cross, Justin N; Ferrier, Maryline G; Mocko, Veronika; Stein, Benjamin W; Kozimor, Stosh A; Scott, Brian L; Rack, Jeffrey J

    2018-04-02

    Thenoyltrifluoroacetone (HTTA)-based extractions represent popular methods for separating microscopic amounts of transuranic actinides (i.e., Np and Pu) from macroscopic actinide matrixes (e.g. bulk uranium). It is well-established that this procedure enables +4 actinides to be selectively removed from +3, + 5, and +6 f-elements. However, even highly skilled and well-trained researchers find this process complicated and (at times) unpredictable. It is difficult to improve the HTTA extraction-or find alternatives-because little is understood about why this separation works. Even the identities of the extracted species are unknown. In addressing this knowledge gap, we report here advances in fundamental understanding of the HTTA-based extraction. This effort included comparatively evaluating HTTA complexation with +4 and +3 metals (M IV = Zr, Hf, Ce, Th, U, Np, and Pu vs M III = Ce, Nd, Sm, and Yb). We observed +4 metals formed neutral complexes of the general formula M IV (TTA) 4 . Meanwhile, +3 metals formed anionic M III (TTA) 4 - species. Characterization of these M(TTA) 4 x- ( x = 0, 1) compounds by UV-vis-NIR, IR, 1 H and 19 F NMR, single-crystal X-ray diffraction, and X-ray absorption spectroscopy (both near-edge and extended fine structure) was critical for determining that Np IV (TTA) 4 and Pu IV (TTA) 4 were the primary species extracted by HTTA. Furthermore, this information lays the foundation to begin developing and understanding of why the HTTA extraction works so well. The data suggest that the solubility differences between M IV (TTA) 4 and M III (TTA) 4 - are likely a major contributor to the selectivity of HTTA extractions for +4 cations over +3 metals. Moreover, these results will enable future studies focused on explaining HTTA extractions preference for +4 cations, which increases from Np IV to Pu IV , Hf IV , and Zr IV .

  8. 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.

  9. Crystal structure of rubidium peroxide ammonia disolvate

    Directory of Open Access Journals (Sweden)

    Tobias Grassl

    2017-02-01

    Full Text Available The title compound, Rb2O2·2NH3, has been obtained as a reaction product of rubidium metal dissolved in liquid ammonia and glucuronic acid. As a result of the low-temperature crystallization, a disolvate was formed. To our knowledge, only one other solvate of an alkali metal peroxide is known: Na2O2·8H2O has been reported by Grehl et al. [Acta Cryst. (1995, C51, 1038–1040]. We determined the peroxide bond length to be 1.530 (11 Å, which is in accordance with the length reported by Bremm & Jansen [Z. Anorg. Allg. Chem. (1992, 610, 64–66]. One of the ammonia solvate molecules is disordered relative to a mirror plane, with 0.5 occupancy for the corresponding nitrogen atom.

  10. YB0 HAS LANDED

    CERN Multimedia

      On Feb 28th after a majestic descent of 90m taking 11 hours, the 2000t YB0 central wheel of CMS, containing the superconducting solenoid, gently touched down on the floor of the experimental cavern UXC55.

  11. Crystal growth and luminescence properties of Yb.sub.2./sub.Si.sub.2./sub.O.sub.7./sub. infra-red emission scintillator

    Czech Academy of Sciences Publication Activity Database

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

    2016-01-01

    Roč. 58, Aug (2016), s. 14-17 ISSN 0925-3467 R&D Projects: GA MŠk(CZ) LH14266 Institutional support: RVO:68378271 Keywords : scintillator * pyrosilicate * charge transfer * infra-red * single crystal Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 2.238, year: 2016

  12. 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

  13. 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...

  14. 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 ...

  15. 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.)

  16. 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.

  17. Luminescence investigation of Yb3+/Er3+ codoped single LiYF4 microparticle

    International Nuclear Information System (INIS)

    Gao, Wei; Zheng, Hairong; He, Enjie; Lu, Ying; Gao, Fangqi

    2014-01-01

    Tetragonal phase LiYF 4 :Yb 3+ /Er 3+ microparticles are synthesized via facile hydrothermal method. Single LiYF 4 microparticle is excited with IR laser at 980 nm in a confocal setup, and strong green and weak red emissions are observed. It is found that single LiYF 4 :Yb 3+ /Er 3+ microparticle with sub-structure presents stronger upconversion luminescence emission and smaller intensity ratio of red to green emission than that from LiYF 4 :Yb 3+ /Er 3+ microparticle with no sub-structure. The possible mechanism, the influence of particle size and the existence of EDTA on the upconversion luminescence emission are investigated. The current study suggests that the luminescence observation with single micropaticle can effectively avoid the influence of environment and neighbor particles, which is important for investigating the luminescence properties of micro- or nano-crystals and for extending their application. - Highlights: • Single LiYF 4 microparticle is excited with IR laser at 980 nm in a confocal setup, and strong green and weak red emissions are observed. • Single LiYF 4 microparticle with different morphology exhibits different fluorescence emission intensity and intensity ratio of red to green emission. • The possible mechanism, the influence of particle size and the existence of EDTA on the upconversion emission are investigated

  18. 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

  19. Synthesis, crystal structure and biological activity of novel diester cyclophanes

    International Nuclear Information System (INIS)

    Zhang, Pengfei; Yang, Bingqin; Fang, Xianwen; Cheng, Zhao; Yang, Meipan

    2012-01-01

    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, 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)

  20. 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)

  1. Photonic crystals, light manipulation, and imaging in complex nematic structures

    Science.gov (United States)

    Ravnik, Miha; Å timulak, Mitja; Mur, Urban; Čančula, Miha; Čopar, Simon; Žumer, Slobodan

    2016-03-01

    Three selected approaches for manipulation of light by complex nematic colloidal and non-colloidal structures are presented using different own custom developed theoretical and modelling approaches. Photonic crystals bands of distorted cholesteric liquid crystal helix and of nematic colloidal opals are presented, also revealing distinct photonic modes and density of states. Light propagation along half-integer nematic disclinations is shown with changes in the light polarization of various winding numbers. As third, simulated light transmission polarization micrographs of nematic torons are shown, offering a new insight into the complex structure characterization. Finally, this work is a contribution towards using complex soft matter in optics and photonics for advanced light manipulation.

  2. 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

  3. 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

  4. The modulation of upconversion in BaTiO{sub 3}:Yb{sup 3+}, Er{sup 3+} inverse opal structures

    Energy Technology Data Exchange (ETDEWEB)

    Tan, Tianya; Han, Yazhou; Zhang, Chunyu; Ji, Yanan; Zhang, Fan; Chen, Qiang; Wang, Chun; Mei, Yong; Xu, Panfeng; Li, Lina [College of Physics, Liaoning University, Shenyang 110036 (China); Zhu, Yongsheng, E-mail: yongshengzhu0001@163.com [College of Physics and Electronic Engineering, Nanyang Normal University, Nanyang 473061 (China); Wang, Jiwei, E-mail: jiweiwang6688@yahoo.com [College of Physics, Liaoning University, Shenyang 110036 (China)

    2017-03-15

    Under 980 nm excitation, it is observed that green upconversion emission is suppressed whereas red emission is enhanced when the photonic band gap (PBG) covers the spectral region of green emission in the BaTiO{sub 3}: Yb{sup 3+}, Er{sup 3+} inverse opal structure. The investigation of the PBG effect on upconversion dynamics reveals that the population of the low level {sup 4}I{sub 13/2} is increased by both cross relaxation and energy back transfer processes when spontaneous emission of higher levels is suppressed. Then, following energy transfer or excited state absorption processes starting from {sup 4}I{sub 13/2}, the intensity of red emission is enhanced. The ratio of 525 nm versus 550 nm emission presents the temperature of samples when the PBG complete or absent covers the green emission band. However, the branching ratio deviates the temperature index in condition of a part of overlap between PBG and green emission band.

  5. Structural morphology, upconversion luminescence and optical thermometric sensing behavior of Y2O3:Er(3+)/Yb(3+) nano-crystalline phosphor.

    Science.gov (United States)

    Joshi, C; Dwivedi, A; Rai, S B

    2014-08-14

    Infrared-to-visible upconverting rare earths Er(3+)/Yb(3+) co-doped Y2O3 nano-crystalline phosphor samples have been prepared by solution combustion method followed by post-heat treatment at higher temperatures. A slight increase in average crystallite size has been found on calcinations verified by X-ray analysis. Transmission electron microscopy (TEM) confirms the nano-crystalline nature of the as-prepared and calcinated samples. Fourier transform infrared (FTIR) analysis shows the structural changes in as-prepared and calcinated samples. Upconversion and downconversion emission recorded using 976 and 532 nm laser sources clearly demonstrates a better luminescence properties in the calcinated samples as compared to as-prepared sample. Upconversion emission has been quantified in terms of standard chromaticity diagram (CIE) showing a shift in overall upconversion emission of as-prepared and calcinated samples. Temperature sensing behaviour of this material has also been investigated by measurement of fluorescence intensity ratio (FIR) of various signals in green emission in the temperature range of 315 to 555 K under 976 nm laser excitation. Copyright © 2014 Elsevier B.V. All rights reserved.

  6. Lanthanide contraction effect on crystal structures of lanthanide coordination polymers with cyclohexanocucurbit[6]uril ligand

    Energy Technology Data Exchange (ETDEWEB)

    Zheng, Li-Mei [College of Chemistry and Chemical Engineering, Henan University of Technology, Zhengzhou 450001 (China); Liu, Jing-Xin, E-mail: jxliu411@ahut.edu.cn [College of Chemistry and Chemical Engineering, Anhui University of Technology, Maanshan 243002 (China)

    2017-01-15

    A series of compounds based on the macrocyclic ligand cyclohexanocucurbit[6]uril (Cy6Q[6]) with formulas (Ln(H{sub 2}O){sub 6}Cy6Q[6])·2(CdCl{sub 4})·H{sub 3}O·xH{sub 2}O [isomorphous with Ln=La (1), Ce (2), Pr (3) and Nd (4), x=11 (1), 11 (2), 10 (3) and 11 (4)], (Sm(H{sub 2}O){sub 5}Cy6Q[6])·2(CdCl{sub 4})·H{sub 3}O·10H{sub 2}O (5) and (Ln(H{sub 2}O){sub 5}(NO{sub 3})@Cy6Q[6])·2(CdCl{sub 4})·2H{sub 3}O·xH{sub 2}O [isomorphous with Ln=Gd (6), Tb (7) and Dy (8), x=8 (6), 6 (7) and 6 (8)], have been successfully synthesized by the self-assembly of Cy6Q[6] with the corresponding lanthanide nitrate under hydrochloric acid aqueous solution in the presence of CdCl{sub 2}. Single-crystal X-ray diffraction analyses revealed that compounds 1–8 all crystallize in monoclinic space group P2{sub 1}/c, and display 1D coordination polymer structures. The lanthanide contraction effect on the structures of 1–8 has also been investigated and discussed in detail. In contrast, the reaction of Cy6Q[6] with the Ho(NO){sub 3}, Tm(NO){sub 3}, Yb(NO){sub 3} under the same conditions resulted in the compounds 9–11 with formulas Cy6Q[6]·2(CdCl{sub 4})·2H{sub 3}O·xH{sub 2}O [isomorphous with x=10 (9), 10 (10), and 9 (11)], in which no lanthanide cations are observed. The structural difference of these compounds indicates that the Cy6Q[6] may be used in the separation of lanthanide cations. - Graphical abstract: The reaction of cyclohexanocucurbit[6]uril with lanthanide ions (La{sup 3+}, Ce{sup 3+}, Pr{sup 3+}, Nd{sup 3+}, Sm{sup 3+}, Gd{sup 3+}, Tb{sup 3+}, Dy{sup 3+}, Ho{sup 3+}, Tm{sup 3+} and Yb{sup 3+}) under hydrochloric acid in the presence of CdCl{sub 2} resulted in eleven compounds, which demonstrate interesting lanthanide contraction effect and provide a means of separating lanthanide ions. - Highlights: • Eleven compounds of the Ln{sup 3+} with the Cy6Q[6] were synthesized and described. • Compounds 1-8 demonstrate interesting lanthanide contraction effect.

  7. 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.

  8. Method for fabricating apatite crystals and ceramics

    Science.gov (United States)

    Soules, Thomas F.; Schaffers, Kathleen I.; Tassano, Jr., John B.; Hollingsworth, Joel P.

    2013-09-10

    The present invention provides a method of crystallizing Yb:C-FAP [Yb.sup.3+:Ca.sub.5(PO.sub.4).sub.3F], by dissolving the Yb:C-FAP in an acidic solution, following by neutralizing the solution. The present invention also provides a method of forming crystalline Yb:C-FAP by dissolving the component ingredients in an acidic solution, followed by forming a supersaturated solution.

  9. Phase relations and crystal structures in the systems (Bi,Ln)2WO6 and (Bi,Ln)2MoO6 (Ln=lanthanide)

    International Nuclear Information System (INIS)

    Berdonosov, Peter S.; Charkin, Dmitri O.; Knight, Kevin S.; Johnston, Karen E.; Goff, Richard J.; Dolgikh, Valeriy A.; Lightfoot, Philip

    2006-01-01

    Several outstanding aspects of phase behaviour in the systems (Bi,Ln) 2 WO 6 and (Bi,Ln) 2 MoO 6 (Ln=lanthanide) have been clarified. Detailed crystal structures, from Rietveld refinement of powder neutron diffraction data, are provided for Bi 1.8 La 0.2 WO 6 (L-Bi 2 WO 6 type) and BiLaWO 6 , BiNdWO 6 , Bi 0.7 Yb 1.3 WO 6 and Bi 0.7 Yb 1.3 WO 6 (all H-Bi 2 WO 6 type). Phase evolution within the solid solution Bi 2- x La x MoO 6 has been re-examined, and a crossover from γ(H)-Bi 2 MoO 6 type to γ-R 2 MoO 6 type is observed at x∼1.2. A preliminary X-ray Rietveld refinement of the line phase BiNdMoO 6 has confirmed the α-R 2 MoO 6 type structure, with a possible partial ordering of Bi/Nd over the three crystallographically distinct R sites. - Graphical abstract: A summary of phase relations in the lanthanide-doped bismuth tungstate and bismuth molybdate systems is presented, together with some additional structural data on several of these phases

  10. Luminescence of YbP3O9 upon excitation in the UV-VUV range

    International Nuclear Information System (INIS)

    Stryganyuk, G; Trots, D; Berezovskaya, I; Shalapska, T; Voloshinovskii, A; Dotsenko, V; Zimmerer, G

    2007-01-01

    X-ray powder diffraction and luminescence spectral-kinetic studies have been performed for ytterbium metaphosphate (YbP 3 O 9 ) in the 12-290 K temperature range. The diffraction investigation has shown YbP 3 O 9 to be of monoclinic P 2 1 /c structure at T = 12-290 K. Charge transfer luminescence originating from Yb 3+ ion has been revealed. The carrier confinement within the Yb 3+ charge transfer state is pronounced at T = 12 K. A tendency has been revealed for charge carriers in YbP 3 O 9 to be localized in a trapped exciton state at room temperature. The quenching mechanisms for Yb 3+ charge transfer luminescence and processes competing with the formation of the Yb 3+ charge transfer state are discussed

  11. Effects of Yb on the mechanical properties and microstructures of an Al-Mg alloy

    International Nuclear Information System (INIS)

    Song Min; Wu Zhenggang; He Yuehui

    2008-01-01

    This paper reported a first study of the effects of Yb on the microstructures and mechanical properties of an extruded Al-Mg alloy. It has been shown that the addition of 0.3 wt.% Yb decreases the mechanical properties of the alloy since Mg- and Yb-containing constituents decrease the concentration of Mg solute atoms in Al matrix, and thus the solution strengthening effect. However, the addition of 1 wt.% Yb substantially improves the mechanical behavior of the alloy because the concentration of Yb solute atoms in Al matrix is high enough to generate solution strengthening effect. The improvement in the mechanical properties is due to the large work-hardening and high dislocation density caused by the interaction between dislocations and Yb and Mg solute atoms. The Yb and Mg atoms inhibit the dynamic recovery and recrystallization of the alloy, thus provide a uniformly distributed dislocation structure with high density

  12. 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.

  13. Solving crystal structures with the symmetry minimum function

    International Nuclear Information System (INIS)

    Estermann, M.A.

    1995-01-01

    Unravelling the Patterson function (the auto-correlation function of the crystal structure) (A.L. Patterson, Phys. Rev. 46 (1934) 372) can be the only way of solving crystal structures from neutron and incomplete diffraction data (e.g. powder data) when direct methods for phase determination fail. The negative scattering lengths of certain isotopes and the systematic loss of information caused by incomplete diffraction data invalidate the underlying statistical assumptions made in direct methods. In contrast, the Patterson function depends solely on the quality of the available diffraction data. Simpson et al. (P.G. Simpson et al., Acta Crystallogr. 18 (1965) 169) showed that solving a crystal structure with a particular superposition of origin-shifted Patterson functions, the symmetry minimum function, is advantageous over using the Patterson function alone, for single-crystal X-ray data.This paper describes the extension of the Patterson superposition approach to neutron data and powder data by (a) actively using the negative regions in the Patterson map caused by negative scattering lengths and (b) using maximum entropy Patterson maps (W.I.F. David, Nature 346 (1990) 731). Furthermore, prior chemical knowledge such as bond lengths and angles from known fragments have been included. Two successful structure solutions of a known and a previously unknown structure (M. Hofmann, J. Solid State Chem., in press) illustrate the potential of this new development. ((orig.))

  14. PAK4 crystal structures suggest unusual kinase conformational movements.

    Science.gov (United States)

    Zhang, Eric Y; Ha, Byung Hak; Boggon, Titus J

    2018-02-01

    In order for protein kinases to exchange nucleotide they must open and close their catalytic cleft. These motions are associated with rotations of the N-lobe, predominantly around the 'hinge region'. We conducted an analysis of 28 crystal structures of the serine-threonine kinase, p21-activated kinase 4 (PAK4), including three newly determined structures in complex with staurosporine, FRAX486, and fasudil (HA-1077). We find an unusual motion between the N-lobe and C-lobe of PAK4 that manifests as a partial unwinding of helix αC. Principal component analysis of the crystal structures rationalizes these movements into three major states, and analysis of the kinase hydrophobic spines indicates concerted movements that create an accessible back pocket cavity. The conformational changes that we observe for PAK4 differ from previous descriptions of kinase motions, and although we observe these differences in crystal structures there is the possibility that the movements observed may suggest a diversity of kinase conformational changes associated with regulation. Protein kinases are key signaling proteins, and are important drug targets, therefore understanding their regulation is important for both basic research and clinical points of view. In this study, we observe unusual conformational 'hinging' for protein kinases. Hinging, the opening and closing of the kinase sub-domains to allow nucleotide binding and release, is critical for proper kinase regulation and for targeted drug discovery. We determine new crystal structures of PAK4, an important Rho-effector kinase, and conduct analyses of these and previously determined structures. We find that PAK4 crystal structures can be classified into specific conformational groups, and that these groups are associated with previously unobserved hinging motions and an unusual conformation for the kinase hydrophobic core. Our findings therefore indicate that there may be a diversity of kinase hinging motions, and that these may

  15. Crystal structure of clathrates of Hofmann dma-type

    International Nuclear Information System (INIS)

    NIshikiori, Sh.; Ivamoto, T.

    1999-01-01

    Seven new clathrates Cd(DMA) 2 Ni(CN) 4 ·xG (x=1, G=aniline, 2,3-xylidine, 2,4-xylidine, 2,5-xylidine, 2,6-xylidine, 3,5-xylidine, and x=2, G=2,4,6-trimethylaniline) of Hofmann type are synthesized by amine substitution for dimethylamine (DMA). On the base of x-ray diffraction data it is shown that geometry of guest molecule in cage-like hollow determines the structure of the host and crystal structure of clathrates. Two-dimension metallocomplex of the host of studied clathrates is characterized by elastic folded structure appearing as a result of angular deformation of bond between Cd atoms and host cyanide bridge. Guest molecule orientation is fixed by hydrogen bond. Structural elasticity of the host complex directs to differences in crystal structure of clathrates formed and to considerable variety of incorporated guests [ru

  16. 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)

  17. Synthesis and crystal structures of three new benzotriazolylpropanamides

    Directory of Open Access Journals (Sweden)

    Donna S. Amenta

    2017-06-01

    Full Text Available The base-catalyzed Michael addition of 2-methylacrylamide to benzotriazole afforded 3-(1H-benzotriazol-1-yl-2-methylpropanamide, C10H12N4O (1, in 32% yield in addition to small amounts of isomeric 3-(2H-benzotriazol-2-yl-2-methylpropanamide, C10H12N4O (2. In a similar manner, 3-(1H-benzotriazol-1-yl-N,N-dimethylpropanamide, C11H14N4O (3, was prepared from benzotriazole and N,N-dimethylacrylamide. All three products have been structurally characterized by single-crystal X-ray diffraction. The crystal structures of 1 and 2 comprise infinite arrays formed by N—H...O and N—H...N bridges, as well as π–π interactions, while the molecules of 3 are aggregated to simple π-dimers in the crystal.

  18. Synthesis, Crystal Structure, Density Function Theory, Molecular ...

    African Journals Online (AJOL)

    Tropical Journal of Pharmaceutical Research ... Purpose: To determine the exact structure and antimicrobial activity of 2-(3-(4 phenylpiperazin-1-yl) ... Besides HOMO– LUMO energy gap was performed at B3LYP/6-31G (d,p) level of theory.

  19. 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.

  20. Structural and magnetic properties of two branches of the tripod-kagome-lattice family A2R3Sb3O14 (A = Mg, Zn; R = Pr, Nd, Gd, Tb, Dy, Ho, Er, Yb)

    Science.gov (United States)

    Dun, Z. L.; Trinh, J.; Lee, M.; Choi, E. S.; Li, K.; Hu, Y. F.; Wang, Y. X.; Blanc, N.; Ramirez, A. P.; Zhou, H. D.

    2017-03-01

    We present a systematic study of the structural and magnetic properties of two branches of the rare-earth tripod-kagome-lattice (TKL) family A2R3Sb3O14 (A = Mg, Zn; R = Pr, Nd, Gd, Tb, Dy, Ho, Er, Yb; here, we use abbreviation A-R, as in MgPr for Mg2Pr3Sb3O14 ), which complements our previously reported work on MgDy, MgGd, and MgEr [Z. L. Dun et al., Phys. Rev. Lett. 116, 157201 (2016), 10.1103/PhysRevLett.116.157201]. The present susceptibility (χdc, χac) and specific-heat measurements reveal various magnetic ground states, including the nonmagnetic singlet state for MgPr, ZnPr; long-range orderings (LROs) for MgGd, ZnGd, MgNd, ZnNd, and MgYb; a long-range magnetic charge ordered state for MgDy, ZnDy, and potentially for MgHo; possible spin-glass states for ZnEr, ZnHo; the absence of spin ordering down to 80 mK for MgEr, MgTb, ZnTb, and ZnYb compounds. The ground states observed here bear both similarities as well as striking differences from the states found in the parent pyrochlore systems. In particular, while the TKLs display a greater tendency towards LRO, the lack of LRO in MgHo, MgTb, and ZnTb can be viewed from the standpoint of a balance among spin-spin interactions, anisotropies, and non-Kramers nature of single-ion state. While substituting Zn for Mg changes the chemical pressure, and subtly modifies the interaction energies for compounds with larger R ions, this substitution introduces structural disorder and modifies the ground states for compounds with smaller R ions (Ho, Er, Yb).

  1. Synthesis and crystal structure analysis of uranyl triple acetates

    Energy Technology Data Exchange (ETDEWEB)

    Klepov, Vladislav V., E-mail: vladislavklepov@gmail.com [Institute for Energy and Climate Research (IEK-6), Forschungszentrum Jülich GmbH, 52428 Jülich (Germany); Department of Chemistry, Samara National Research University, 443086 Samara (Russian Federation); Serezhkina, Larisa B.; Serezhkin, Victor N. [Department of Chemistry, Samara National Research University, 443086 Samara (Russian Federation); Alekseev, Evgeny V., E-mail: e.alekseev@fz-juelich.de [Institute for Energy and Climate Research (IEK-6), Forschungszentrum Jülich GmbH, 52428 Jülich (Germany); Institut für Kristallographie, RWTH Aachen University, 52066 Aachen (Germany)

    2016-12-15

    Single crystals of triple acetates NaR[UO{sub 2}(CH{sub 3}COO){sub 3}]{sub 3}·6H{sub 2}O (R=Mg, Co, Ni, Zn), well-known for their use as reagents for sodium determination, were grown from aqueous solutions and their structural and spectroscopic properties were studied. Crystal structures of the mentioned phases are based upon (Na[UO{sub 2}(CH{sub 3}COO){sub 3}]{sub 3}){sup 2–} clusters and [R(H{sub 2}O){sub 6}]{sup 2+} aqua-complexes. The cooling of a single crystal of NaMg[UO{sub 2}(CH{sub 3}COO){sub 3}]{sub 3}·6H{sub 2}O from 300 to 100 K leads to a phase transition from trigonal to monoclinic crystal system. Intermolecular interactions between the structural units and their mutual packing were studied and compared from the point of view of the stereoatomic model of crystal structures based on Voronoi-Dirichlet tessellation. Using this method we compared the crystal structures of the triple acetates with Na[UO{sub 2}(CH{sub 3}COO){sub 3}] and [R(H{sub 2}O){sub 6}][UO{sub 2}(CH{sub 3}COO){sub 3}]{sub 2} and proposed reasons of triple acetates stability. Infrared and Raman spectra were collected and their bands were assigned. - Graphical abstract: Single crystals of uranium based triple acetates, analytical reagents for sodium determination, were synthesized and structurally, spectroscopically and topologically characterized. The structures were compared with the structures of compounds from preceding families [M(H{sub 2}O){sub 6})][UO{sub 2}(CH{sub 3}COO){sub 3}]{sub 2} (M = Mg, Co, Ni, Zn) and Na[UO{sub 2}(CH{sub 3}COO){sub 3}]. Analysis was performed with the method of molecular Voronoi-Dirichlet polyhedra to reveal a large contribution of the hydrogen bonds into intermolecular interactions which can be a reason of low solubility of studied complexes.

  2. Magnetic assembly of nonmagnetic particles into photonic crystal structures.

    Science.gov (United States)

    He, Le; Hu, Yongxing; Kim, Hyoki; Ge, Jianping; Kwon, Sunghoon; Yin, Yadong

    2010-11-10

    We report the rapid formation of photonic crystal structures by assembly of uniform nonmagnetic colloidal particles in ferrofluids using external magnetic fields. Magnetic manipulation of nonmagnetic particles with size down to a few hundred nanometers, suitable building blocks for producing photonic crystals with band gaps located in the visible regime, has been difficult due to their weak magnetic dipole moment. Increasing the dipole moment of magnetic holes has been limited by the instability of ferrofluids toward aggregation at high concentration or under strong magnetic field. By taking advantage of the superior stability of highly surface-charged magnetite nanocrystal-based ferrofluids, in this paper we have been able to successfully assemble 185 nm nonmagnetic polymer beads into photonic crystal structures, from 1D chains to 3D assemblies as determined by the interplay of magnetic dipole force and packing force. In a strong magnetic field with large field gradient, 3D photonic crystals with high reflectance (83%) in the visible range can be rapidly produced within several minutes, making this general strategy promising for fast creation of large-area photonic crystals using nonmagnetic particles as building blocks.

  3. Crystal structure and vibrational spectra of piperazinium bis(4-hydroxybenzenesulphonate) molecular-ionic crystal

    Science.gov (United States)

    Marchewka, M. K.; Pietraszko, A.

    2008-02-01

    The piperazinium bis(4-hydroxybenzenesulphonate) crystallizes from water solution at room temperature in P2 1/ c space group of monoclinic system. The crystals are built up of doubly protonated piperazinium cations and ionized 4-hydroxybenzenesulphonate anions that interact through weak hydrogen bonds of O-H⋯O and N-H⋯O type. Mutual orientation of anions is determined by non-conventional hydrogen bonds of C-H⋯π type. Room temperature powder FT IR and FT Raman measurements were carried out. The vibrational spectra are in full agreement with the structure obtained from X-ray crystallography. The big single crystals of the title salt can be grown.

  4. Structural science using single crystal and pulse neutron scattering

    International Nuclear Information System (INIS)

    Noda, Yukio; Kimura, Hiroyuki; Watanabe, Masashi; Ishikawa, Yoshihisa; Tamura, Itaru; Arai, Masatoshi; Takahashi, Miwako; Ohshima, Ken-ichi; Abe, Hiroshi; Kamiyama, Takashi

    2008-01-01

    The application to single crystal neutron structural analysis is overviewed. Special attention is paid to the pulse neutron method, which will be available soon under J-PARC project in Japan. New proposal and preliminary experiment using Sirius at KENS are described. (author)

  5. Crystal structure, characterization and magnetic properties of a 1D ...

    Indian Academy of Sciences (India)

    Crystal structure, characterization and magnetic properties of a 1D copper(II) polymer incorporating a Schiff base with carboxylate side arm. SHYAMAPADA SHIT MADHUSUDAN NANDY CORRADO RIZZOLI CÉDRIC DESPLANCHES SAMIRAN MITRA. Regular Article Volume 128 Issue 6 June 2016 pp 913-920 ...

  6. 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)

  7. Effect of domains configuration on crystal structure in ferroelectric ...

    Indian Academy of Sciences (India)

    2017-09-09

    Sep 9, 2017 ... It is well known that domains and crystal structure control the physical properties of ferroelectrics. ... The as-prepared ceramics were crushed to fine pow- ders. ..... [1] Gao J, Xue D, Wang Y, Wang D, Zhang L, Wu H et al 2011.

  8. 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

  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....

  10. 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.…

  11. 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...

  12. short communication synthesis and crystal structure of a polymeric

    African Journals Online (AJOL)

    Preferred Customer

    A new polymeric zinc(II) complex, [ZnL2(PDA)]n, has been prepared by the reaction of zinc sulfate ... complex has been characterized by single-crystal X-ray diffraction. .... Molecular structure of the complex at 30% probability displacement.

  13. Characterization and crystal structures of new Schiff base macrocyclic compounds

    Czech Academy of Sciences Publication Activity Database

    Khalaji, A.D.; Ghoran, S.H.; Pojarová, Michaela; Dušek, Michal

    2015-01-01

    Roč. 56, č. 7 (2015), s. 1410-1414 ISSN 0022-4766 R&D Projects: GA ČR(CZ) GA14-03276S Institutional support: RVO:68378271 Keywords : synthesis * macrocyclic Schiff base * single crystal structure analysis * spectroscopy Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.536, year: 2015

  14. Synthesis and structural characterization of CsNiP crystal

    Indian Academy of Sciences (India)

    Unknown

    The crystals obtained by this method were of good quality exhibiting ... type framework structure having Cs atoms inside it (figures. 3 and 4). This helps for .... Gopalakrishna G S, Prasad J S and Lokanath N K 2001 Proc. joint 4th and 6th ICSTR ...

  15. 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

  16. A unified picture of the crystal structures of metals

    Science.gov (United States)

    Söderlind, Per; Eriksson, Olle; Johansson, Börje; Wills, J. M.; Boring, A. M.

    1995-04-01

    THE crystal structures of the light actinides have intrigued physicists and chemists for several decades1. Simple metals and transition metals have close-packed, high-symmetry structures, such as body-centred cubic, face-centred cubic and 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 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 of 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.

  17. 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)

  18. 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.

  19. Band structures in Sierpinski triangle fractal porous phononic crystals

    International Nuclear Information System (INIS)

    Wang, Kai; Liu, Ying; Liang, Tianshu

    2016-01-01

    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.

  20. 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.

  1. 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.

  2. 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)

  3. Crystal structure of new AsS2 compound

    International Nuclear Information System (INIS)

    Bolotina, N. B.; Brazhkin, V. V.; Dyuzheva, T. I.; Lityagina, L. M.; Kulikova, L. F.; Nikolaev, N. A.; Verin, I. A.

    2013-01-01

    AsS 2 single crystals have been obtained for the first time from an As 2 S 3 melt at pressures above 6 GPa and temperatures above 800 K in the As 2 S 3 → AsS + AsS 2 reaction. The monoclinic structure of the new high-pressure phase is solved by X-ray diffraction analysis and compared to the structure of high-pressure AsS phase, which was studied previously.

  4. Spatially periodic structures, under femtosecond pulsed excitation of crystals

    International Nuclear Information System (INIS)

    Martynovitch, Evgueni F.; Petite, Guillaume; Dresvianski, Vladimir P.; Starchenko, Anton A.

    2004-01-01

    Measuring the luminescence intensity of specially prepared irradiation defects induced in crystals, we observe that the longitudinal structure of quasi-interferences induced by two orthogonally polarized femtosecond pulses propagating together with different velocities is insensitive to the spatial broadening due to velocity dispersion in the crystals. On the contrary, it does depend on the pulse duration when it is changed by varying the spectral width of the radiation. It thus allows a direct measurement of the coherence time of such pulses. Stability of the axial selectivity is a good sign, taking away a number of serious limitations concerning possible applications

  5. Crystal structure representations for machine learning models of formation energies

    Energy Technology Data Exchange (ETDEWEB)

    Faber, Felix [Department of Chemistry, Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials, University of Basel Switzerland; Lindmaa, Alexander [Department of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping Sweden; von Lilienfeld, O. Anatole [Department of Chemistry, Institute of Physical Chemistry and National Center for Computational Design and Discovery of Novel Materials, University of Basel Switzerland; Argonne Leadership Computing Facility, Argonne National Laboratory, 9700 S. Cass Avenue Lemont Illinois 60439; Armiento, Rickard [Department of Physics, Chemistry and Biology, Linköping University, SE-581 83 Linköping Sweden

    2015-04-20

    We introduce and evaluate a set of feature vector representations of crystal structures for machine learning (ML) models of formation energies of solids. ML models of atomization energies of organic molecules have been successful using a Coulomb matrix representation of the molecule. We consider three ways to generalize such representations to periodic systems: (i) a matrix where each element is related to the Ewald sum of the electrostatic interaction between two different atoms in the unit cell repeated over the lattice; (ii) an extended Coulomb-like matrix that takes into account a number of neighboring unit cells; and (iii) an ansatz that mimics the periodicity and the basic features of the elements in the Ewald sum matrix using a sine function of the crystal coordinates of the atoms. The representations are compared for a Laplacian kernel with Manhattan norm, trained to reproduce formation energies using a dataset of 3938 crystal structures obtained from the Materials Project. For training sets consisting of 3000 crystals, the generalization error in predicting formation energies of new structures corresponds to (i) 0.49, (ii) 0.64, and (iii) 0.37eV/atom for the respective representations.

  6. 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.

  7. Icosahedral symmetry described by an incommensurately modulated crystal structure model

    DEFF Research Database (Denmark)

    Wolny, Janusz; Lebech, Bente

    1986-01-01

    A crystal structure model of an incommensurately modulated structure is presented. Although six different reciprocal vectors are used to describe the model, all calculations are done in three dimensions making calculation of the real-space structure trivial. Using this model, it is shown that both...... the positions of the bragg reflections and information about the relative intensities of these reflections are in full accordance with the diffraction patterns reported for microcrystals of the rapidly quenched Al86Mn14 alloy. It is also shown that at least the local structure possesses full icosahedral...

  8. 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.)

  9. Crystal structure of N-(quinolin-6-ylhydroxylamine

    Directory of Open Access Journals (Sweden)

    Anuruddha Rajapakse

    2014-11-01

    Full Text Available The title compound, C9H8N2O, crystallized with four independent molecules in the asymmetric unit. The four molecules are linked via one O—H...N and two N—H...N hydrogen bonds, forming a tetramer-like unit. In the crystal, molecules are further linked by O—H...N and N—H...O hydrogen bonds forming layers parallel to (001. These layers are linked via C—H...O hydrogen bonds and a number of weak C—H...π interactions, forming a three-dimensional structure. The crystal was refined as a non-merohedral twin with a minor twin component of 0.319.

  10. Production, purification, crystallization and structure determination of H-1 Parvovirus

    International Nuclear Information System (INIS)

    Halder, Sujata; Nam, Hyun-Joo; Govindasamy, Lakshmanan; Vogel, Michèle; Dinsart, Christiane; Salomé, Nathalie; McKenna, Robert; Agbandje-McKenna, Mavis

    2012-01-01

    The production, purification, crystallization and crystallographic analysis of H-1 Parvovirus, a gene-therapy vector, are reported. Crystals of H-1 Parvovirus (H-1PV), an antitumor gene-delivery vector, were obtained for DNA-containing capsids and diffracted X-rays to 2.7 Å resolution using synchrotron radiation. The crystals belonged to the monoclinic space group P2 1 , with unit-cell parameters a = 255.4, b = 350.4, c = 271.6 Å, β = 90.34°. The unit cell contained two capsids, with one capsid per crystallographic asymmetric unit. The H-1PV structure has been determined by molecular replacement and is currently being refined

  11. 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

  12. 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.

  13. High-brightness tapered laser diodes with photonic crystal structures

    Science.gov (United States)

    Li, Yi; Du, Weichuan; Kun, Zhou; Gao, Songxin; Ma, Yi; Tang, Chun

    2018-02-01

    Beam quality of tapered laser diodes is limited by higher order lateral mode. On purpose of optimizing the brightness of tapered laser diodes, we developed a novel design of tapered diodes. This devices based on InGaAs/AlGaAs asymmetry epitaxial structure, containing higher order lateral mode filtering schemes especially photonic crystal structures, which fabricated cost effectively by using standard photolithography and dry etch processes. Meanwhile, the effects of photonic crystal structures on mode control are also investigated theoretically by FDBPM (Finite-Difference Beam Propagation Method) calculation. We achieved a CW optical output power of 6.9W at 940nm for a single emitter with 4 mm cavity length. A nearly diffraction limited beam of M2 ≍1.9 @ 0.5W has been demonstrated, and a highest brightness of β =75MW/(cm2 ·sr) was reached.

  14. Crystal structure and thermal behavior of KB3O6

    International Nuclear Information System (INIS)

    Bubnova, R.S.; Fundamenskij, V.S.; Filatov, S.K.; Polyakova, I.G.

    2004-01-01

    The structure of potassium triborate prepared in metastable state by crystallization from melt at ∼ 800 deg C was studied by the method of X-ray diffraction analysis. It was ascertained that KB 3 O 6 belongs to monoclinic crystal system, space group P2 1 /c, a = 9.319(1), b = 6.648(1), c = 21.094(2) A, β = 94.38(1) deg, Z = 12. The compound is referred to a new structural type. Anion of the structure is a single boron-oxygen frame formed by three independent rigid triborate rings of [B 3 O 5 ] - , each of them consisting of two BO 3 triangles and BO 4 tetrahedron. Phase transformations during KB 3 O 6 heating up to 800 deg C, as well as thermal expansion in the range of 20-650 deg C, were studied [ru

  15. 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)

  16. Molecular Complex of Lumiflavin and 2-Aminobenzoic Acid : Crystal Structure, Crystal Spectra, and Solution Properties

    OpenAIRE

    Shieh, Huey-Sheng; Ghisla, Sandro; Hanson, Louise Karle; Ludwig, Martha L.; Nordman, Christer E.

    1981-01-01

    The molecular complex lumiflavin-2-aminobenzoic acid monohydrate (C13H12N402●C7H7N02●H2O)crystallizes from aqueous solution as red triclinic prisms. The space group is P1 with cell dimensions a = 9.660 A, b = 14.866 Å, c = 7.045 Å, α = 95.44°, β = 95.86°, and γ = 105.66°. The crystal structure was solved by direct methods and refined by block-diagonal least-squares procedures to an R value of 0.050 on the basis of 1338 observed reflections. The structure is composed of stacks of alternating l...

  17. Direct comparison of Yb3+-doped LiYF4 and LiLuF4 as laser media at room-temperature

    International Nuclear Information System (INIS)

    Yin, J G; Hang, Y; He, X M; Zhang, L H; Zhao, C C; Gong, J; Zhang, P X

    2012-01-01

    We present an extensive comparative analysis on the growth, the spectroscopic features, and the laser performances of room temperature Yb(5%):LiYF 4 (YLF) and Yb(5%):LiLuF 4 (LLF) crystals in the same conditions. The gain cross section, fluorescence lifetimes, laser thresholds and laser slope efficiencies are compared for the first time. It appears that Yb 3+ -doped LLF crystal might be more promising for diode-pumped high power laser operation

  18. One dimensional coordination polymers: Synthesis, crystal structures and spectroscopic properties

    Science.gov (United States)

    Karaağaç, Dursun; Kürkçüoğlu, Güneş Süheyla; Şenyel, Mustafa; Şahin, Onur

    2016-11-01

    Two new one dimensional (1D) cyanide complexes, namely [M(4-aepy)2(H2O)2][Pt(CN)4], (4-aepy = 4-(2-aminoethyl)pyridine M = Cu(II) (1) or Zn(II) (2)), have been synthesized and characterized by vibrational (FT-IR and Raman) spectroscopy, single crystal X-ray diffraction, thermal and elemental analyses techniques. The crystallographic analyses reveal that 1 and 2 are isomorphous and isostructural, and crystallize in the monoclinic system and C2 space group. The Pt(II) ions are coordinated by four cyanide-carbon atoms in the square-planar geometry and the [Pt(CN)4]2- ions act as a counter ion. The M(II) ions display an N4O2 coordination sphere with a distorted octahedral geometry, the nitrogen donors belonging to four molecules of the organic 4-aepy that act as unidentate ligands and two oxygen atoms from aqua ligands. The crystal structures of 1 and 2 are similar each other and linked via intermolecular hydrogen bonding, Pt⋯π interactions to form 3D supramolecular network. Vibration assignments of all the observed bands are given and the spectral features also supported to the crystal structures of the complexes.

  19. CW Yb:YAG LASER FOR PORTABLE MEASURING SYSTEMS

    Directory of Open Access Journals (Sweden)

    A. M. Ivashko

    2014-01-01

    Full Text Available The theoretical and experimental results of longitudinally continuous-wave diode-pumped Yb:Y3Al5O12 (YAG laser performance for compact field-condition measuring systems were demonstrated. Optimization of laser setup in terms of operation condition in the range of -40 ˚С – +65 ˚С without active thermal stabilization was carried out. Using Yb (10 ат.%:YAG crystal with the length of 3 mm the maximal output power more than 2 W was obtained in the whole of temperature range.

  20. Crystal structure of human protein kinase CK2

    DEFF Research Database (Denmark)

    Niefind, K; Guerra, B; Ermakowa, I

    2001-01-01

    The crystal structure of a fully active form of human protein kinase CK2 (casein kinase 2) consisting of two C-terminally truncated catalytic and two regulatory subunits has been determined at 3.1 A resolution. In the CK2 complex the regulatory subunits form a stable dimer linking the two catalyt...... as a docking partner for various protein kinases. Furthermore it shows an inter-domain mobility in the catalytic subunit known to be functionally important in protein kinases and detected here for the first time directly within one crystal structure.......The crystal structure of a fully active form of human protein kinase CK2 (casein kinase 2) consisting of two C-terminally truncated catalytic and two regulatory subunits has been determined at 3.1 A resolution. In the CK2 complex the regulatory subunits form a stable dimer linking the two catalytic...... subunits, which make no direct contact with one another. Each catalytic subunit interacts with both regulatory chains, predominantly via an extended C-terminal tail of the regulatory subunit. The CK2 structure is consistent with its constitutive activity and with a flexible role of the regulatory subunit...

  1. Crystal structure optimisation using an auxiliary equation of state

    Science.gov (United States)

    Jackson, Adam J.; Skelton, Jonathan M.; Hendon, Christopher H.; Butler, Keith T.; Walsh, Aron

    2015-11-01

    Standard procedures for local crystal-structure optimisation involve numerous energy and force calculations. It is common to calculate an energy-volume curve, fitting an equation of state around the equilibrium cell volume. This is a computationally intensive process, in particular, for low-symmetry crystal structures where each isochoric optimisation involves energy minimisation over many degrees of freedom. Such procedures can be prohibitive for non-local exchange-correlation functionals or other "beyond" density functional theory electronic structure techniques, particularly where analytical gradients are not available. We present a simple approach for efficient optimisation of crystal structures based on a known equation of state. The equilibrium volume can be predicted from one single-point calculation and refined with successive calculations if required. The approach is validated for PbS, PbTe, ZnS, and ZnTe using nine density functionals and applied to the quaternary semiconductor Cu2ZnSnS4 and the magnetic metal-organic framework HKUST-1.

  2. Crystal structure optimisation using an auxiliary equation of state

    International Nuclear Information System (INIS)

    Jackson, Adam J.; Skelton, Jonathan M.; Hendon, Christopher H.; Butler, Keith T.; 3 Institute and Department of Materials Science and Engineering, Yonsei University, Seoul 120-749 (Korea, Republic of))" data-affiliation=" (Centre for Sustainable Chemical Technologies and Department of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY (United Kingdom); Global E3 Institute and Department of Materials Science and Engineering, Yonsei University, Seoul 120-749 (Korea, Republic of))" >Walsh, Aron

    2015-01-01

    Standard procedures for local crystal-structure optimisation involve numerous energy and force calculations. It is common to calculate an energy–volume curve, fitting an equation of state around the equilibrium cell volume. This is a computationally intensive process, in particular, for low-symmetry crystal structures where each isochoric optimisation involves energy minimisation over many degrees of freedom. Such procedures can be prohibitive for non-local exchange-correlation functionals or other “beyond” density functional theory electronic structure techniques, particularly where analytical gradients are not available. We present a simple approach for efficient optimisation of crystal structures based on a known equation of state. The equilibrium volume can be predicted from one single-point calculation and refined with successive calculations if required. The approach is validated for PbS, PbTe, ZnS, and ZnTe using nine density functionals and applied to the quaternary semiconductor Cu 2 ZnSnS 4 and the magnetic metal-organic framework HKUST-1

  3. Crystal structure optimisation using an auxiliary equation of state

    Energy Technology Data Exchange (ETDEWEB)

    Jackson, Adam J.; Skelton, Jonathan M.; Hendon, Christopher H.; Butler, Keith T. [Centre for Sustainable Chemical Technologies and Department of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY (United Kingdom); Walsh, Aron, E-mail: a.walsh@bath.ac.uk [Centre for Sustainable Chemical Technologies and Department of Chemistry, University of Bath, Claverton Down, Bath BA2 7AY (United Kingdom); Global E" 3 Institute and Department of Materials Science and Engineering, Yonsei University, Seoul 120-749 (Korea, Republic of)

    2015-11-14

    Standard procedures for local crystal-structure optimisation involve numerous energy and force calculations. It is common to calculate an energy–volume curve, fitting an equation of state around the equilibrium cell volume. This is a computationally intensive process, in particular, for low-symmetry crystal structures where each isochoric optimisation involves energy minimisation over many degrees of freedom. Such procedures can be prohibitive for non-local exchange-correlation functionals or other “beyond” density functional theory electronic structure techniques, particularly where analytical gradients are not available. We present a simple approach for efficient optimisation of crystal structures based on a known equation of state. The equilibrium volume can be predicted from one single-point calculation and refined with successive calculations if required. The approach is validated for PbS, PbTe, ZnS, and ZnTe using nine density functionals and applied to the quaternary semiconductor Cu{sub 2}ZnSnS{sub 4} and the magnetic metal-organic framework HKUST-1.

  4. YB0 SERVICES INSTALLATION COMPLETED

    CERN Document Server

    The beauty of the completed YB0 was briefly visible at P5 as preparations continue for Tracker installation. A tremendous effort, lasting 7 months and involving more than 100 workers on the busiest days, resulted in 5700 electrical cables, 780 optical cables with 65k fibre channels, and 550 pipes laid on YB0 for HB, EB and Tracker.

  5. Structure and mechanical properties of swift heavy ion irradiated tungsten-bearing delta-phase oxides Y{sub 6}W{sub 1}O{sub 12} and Yb{sub 6}W{sub 1}O{sub 12}

    Energy Technology Data Exchange (ETDEWEB)

    Tang, M., E-mail: mtang@lanl.gov [Materials Science and Technology Division, Mail-Stop G755, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Wynn, T.A. [Materials Physics and Application Division, Mail-Stop K771, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Patel, M.K.; Won, J. [Materials Science and Technology Division, Mail-Stop G755, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Monnet, I. [CIMAP, CEA-CNRS-ENSICAEN-Universite de Caen Normandie, Bd Henri Becquerel, BP 5133, F-14070, Caen Cedex 5 (France); Pivin, J.C. [Centre de Spectrometrie Nucleaire et de Spectrometrie de Masse, CNRS-IN2P3-Universite Paris Sud, UMR 8609, Bat. 108, 91405 Orsay (France); Mara, N.A. [Materials Physics and Application Division, Mail-Stop K771, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States); Sickafus, K.E. [Materials Science and Technology Division, Mail-Stop G755, Los Alamos National Laboratory, Los Alamos, NM 87545 (United States)

    2012-06-15

    We report on the relationship between structure and mechanical properties of complex oxides whose structures are derivatives of fluorite, following irradiation with swift heavy ion (92 MeV Xe) which approximately simulates fission product irradiation, where the electronic energy loss dominates. The two compounds of interest in this paper are Y{sub 6}W{sub 1}O{sub 12} and Yb{sub 6}W{sub 1}O{sub 12}. These compounds possess an ordered, fluorite derivative crystal structure known as the delta ({delta}) phase, a rhombohedral structure belonging to space group R3{sup Macron}. Structural changes induced by irradiation were examined using X-ray diffraction (XRD) and transmission electron microscopy (TEM). XRD investigations indicated an irradiation-induced amorphization in these compounds. This result is consistent with our previous study on Y{sub 6}W{sub 1}O{sub 12} under displacive radiation environment in which the nuclear energy loss is dominant. High resolution TEM also revealed that individual ion tracks was amorphized. The mechanical properties of both irradiated compounds, were determined by cross-sectional nano-indentation measurements as a function of ion penetration depth. The decreases in Young's modulus, E, and hardness, H (both by about 40% at the irradiated surface) suggest amorphization beyond simple defect accumulation occurs under this irradiation condition.

  6. CRYSTAL AND MOLECULAR STRUCTURE OF 5-NITROPIRIDINE PIPERIDINE-SULFENAMIDE

    OpenAIRE

    Brito, Iván; León, Yasna; Arias, Mauricio; Vargas, Danitza; Carmona, Francisco; Ramírez, Eduardo; Restovic, Ambrosio; Cárdenas, Alejandro; Wittke, Oscar; López-Rodríguez, Matías

    2002-01-01

    The crystal and molecular structure of 5-nitropiridine piperidine-sulfenamide, C10H13N3O2 S is described and compared with other sulfenamides and with other similar compounds. This structure belongs to a type of divalent sulphur compound and crystallizes in the orthorhombic space group Pnma with a= 27.810(4), b=6.797(1), c=6.110(1)Å, and Dx =1.376 g cm-3 with Z=4. The S-N bond distance of 1.699(4) Å is shorter than a single S-N bond [1.74 Å]. The NO2-(C6H3N)-S-N(C 5H10) molecule lies on a cry...

  7. Parallelization for X-ray crystal structural analysis program

    Energy Technology Data Exchange (ETDEWEB)

    Watanabe, Hiroshi [Japan Atomic Energy Research Inst., Tokyo (Japan); Minami, Masayuki; Yamamoto, Akiji

    1997-10-01

    In this report we study vectorization and parallelization for X-ray crystal structural analysis program. The target machine is NEC SX-4 which is a distributed/shared memory type vector parallel supercomputer. X-ray crystal structural analysis is surveyed, and a new multi-dimensional discrete Fourier transform method is proposed. The new method is designed to have a very long vector length, so that it enables to obtain the 12.0 times higher performance result that the original code. Besides the above-mentioned vectorization, the parallelization by micro-task functions on SX-4 reaches 13.7 times acceleration in the part of multi-dimensional discrete Fourier transform with 14 CPUs, and 3.0 times acceleration in the whole program. Totally 35.9 times acceleration to the original 1CPU scalar version is achieved with vectorization and parallelization on SX-4. (author)

  8. Band structure and optical properties of opal photonic crystals

    Science.gov (United States)

    Pavarini, E.; Andreani, L. C.; Soci, C.; Galli, M.; Marabelli, F.; Comoretto, D.

    2005-07-01

    A theoretical approach for the interpretation of reflectance spectra of opal photonic crystals with fcc structure and (111) surface orientation is presented. It is based on the calculation of photonic bands and density of states corresponding to a specified angle of incidence in air. The results yield a clear distinction between diffraction in the direction of light propagation by (111) family planes (leading to the formation of a stop band) and diffraction in other directions by higher-order planes (corresponding to the excitation of photonic modes in the crystal). Reflectance measurements on artificial opals made of self-assembled polystyrene spheres are analyzed according to the theoretical scheme and give evidence of diffraction by higher-order crystalline planes in the photonic structure.

  9. An arc detector for neutron crystal structure investigations

    Energy Technology Data Exchange (ETDEWEB)

    Habib, N [Reactor and Neutron Physics Dept., Nuclear Research Center. AEA, Cairo (Egypt)

    1997-12-31

    An arc detector for neutron structure investigations of powder crystals using time-of-flight technique is described. In order to enable the measurement of integral intensity from about 1/4 of the Debye-Scherrer ring and for simplicity reasons, the scattering angle 20-90 degree was chosen and a special arc collimator was built. The arc collimator-detector had a divergency of about 20 minutes of arc, and the distance between detector-sample was 64 cm. Four {sup 3} He detectors were fixed on the arc of the collimator. Both efficiency and space sensitivity of the detector were determined using a point neutron source. Results of measurements show that parameters of the arc detector are acceptable for high resolution crystal structure investigations. 6 figs.

  10. Crystal structure of N′-hydroxypyrimidine-2-carboximidamide

    Directory of Open Access Journals (Sweden)

    Nithianantham Jeeva Jasmine

    2014-10-01

    Full Text Available The title compound, C5H6N4O, is approximately planar, with an angle of 11.04 (15° between the planes of the pyrimidine ring and the non-H atoms of the carboximidamide unit. The molecule adopts an E configuration about the C=N double bond. In the crystal, adjacent molecules are linked by pairs of N—H...O hydrogen bonds, forming inversion dimers with an R22(10 ring motif. The dimers are further linked via N—H...N and O—H...N hydrogen bonds into a sheet structure parallel to the ac plane. The crystal structure also features N—H...O and weak C—H...O hydrogen bonds and offset π–π stacking interactions between adjacent pyrimidine rings [centroid–centroid distance = 3.622 (1 Å].

  11. CCDC 1515632: Experimental Crystal Structure Determination : hexakis(dimethyl sulfoxide)-manganese(ii) tetraiodide

    KAUST Repository

    Haque, M.A.; Davaasuren, Bambar; Rothenberger, Alexander; Wu, Tao

    2016-01-01

    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

  12. CCDC 1475929: Experimental Crystal Structure Determination : trimethylammonium tribromo-tin(iv)

    KAUST Repository

    Dang, Yangyang; Zhong, Cheng; Zhang, Guodong; Ju, Dianxing; Wang, Lei; Xia, Shengqing; Xia, Haibing; Tao, Xutang

    2016-01-01

    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

  13. CCDC 1475930: Experimental Crystal Structure Determination : trimethylammonium trichloro-tin(iv)

    KAUST Repository

    Dang, Yangyang; Zhong, Cheng; Zhang, Guodong; Ju, Dianxing; Wang, Lei; Xia, Shengqing; Xia, Haibing; Tao, Xutang

    2016-01-01

    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

  14. CCDC 1475931: Experimental Crystal Structure Determination : trimethylammonium trichloro-tin(iv)

    KAUST Repository

    Dang, Yangyang; Zhong, Cheng; Zhang, Guodong; Ju, Dianxing; Wang, Lei; Xia, Shengqing; Xia, Haibing; Tao, Xutang

    2016-01-01

    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

  15. CCDC 1482638: Experimental Crystal Structure Determination : trimethylammonium trichloro-tin(iv)

    KAUST Repository

    Dang, Yangyang; Zhong, Cheng; Zhang, Guodong; Ju, Dianxing; Wang, Lei; Xia, Shengqing; Xia, Haibing; Tao, Xutang

    2016-01-01

    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

  16. 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

  17. Preparation and up-conversion luminescence of SrAlF{sub 5}:Yb{sup 3+}/Er{sup 3+} nanorods

    Energy Technology Data Exchange (ETDEWEB)

    Zhao, Jun [College of Life Science, Dalian Nationalities University, Dalian, Liaoning 116600 (China); Department of Physics, Dalian Maritime University, Dalian, Liaoning 116026 (China); Hua, Ruinian, E-mail: rnhua@dlnu.edu.cn [College of Life Science, Dalian Nationalities University, Dalian, Liaoning 116600 (China); Zhang, Wei; Feng, Zhiqing; Tang, Dongxin; Na, Liyan [College of Life Science, Dalian Nationalities University, Dalian, Liaoning 116600 (China); Chen, Baojiu, E-mail: chenmbj@sohu.com [Department of Physics, Dalian Maritime University, Dalian, Liaoning 116026 (China)

    2014-03-05

    Graphical abstract: The SrAlF{sub 5} nanorods co-doped with various Yb{sup 3+}/Er{sup 3+} concentrations was synthetized via a microemulsion-hydrothermal process for the first time. It was found that the optimum doping concentration of Yb{sup 3+} and Er{sup 3+} in SrAlF{sub 5} matrix was about 4 mol%. Furthermore, the temperature effect of upconversion luminescence was investigated. It was also found that the post heat-treatment could greatly improve upconversion luminescence. Highlights: • SrAlF{sub 5}:Yb{sup 3+}/Er{sup 3+} nanorods were synthesized via a microemulsion-hydrothermal process. • Crystal structure and morphology were characterized by using XRD and FESEM. • The upconversion luminescence intensity depend on LD working current was studied. • The post heat-treatment could greatly improve upconversion luminescence. -- Abstract: Yb{sup 3+} and Er{sup 3+} co-doped SrAlF{sub 5} nanorods with average diameter of 35 nm and average length of 400 nm were synthesized via a microemulsion-hydrothermal process, and their crystal structure and morphology were characterized by using X-ray diffraction (XRD) and field emission scanning electron microscopy (FESEM), respectively. The optimum doping concentration of Yb{sup 3+}/Er{sup 3+} in SrAlF{sub 5} matrix was about 4 mol%. The upconversion luminescence intensity dependence on the laser diode (LD) working current was studied and the possible upconversion mechanism was analyzed. Furthermore, the temperature effect of upconversion luminescence was investigated. It was also found that the post heat-treatment could greatly improve upconversion luminescence.

  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. Incommensurate composite crystal structure of scandium-II

    International Nuclear Information System (INIS)

    Fujihisa, Hiroshi; Gotoh, Yoshito; Yamawaki, Hiroshi; Sakashita, Mami; Takeya, Satoshi; Honda, Kazumasa; Akahama, Yuichi; Kawamura, Haruki

    2005-01-01

    The long-unknown crystal structure of the high pressure phase scandium-II was solved by powder x-ray diffraction and was found to have tetragonal host channels along the c axis and guest chains that are incommensurate with the host, as well as the high pressure phases of Ba, Sr, Bi, and Sb. The pressure dependences of the lattice constants, the incommensurability, the atomic distances, and the atomic volume were investigated

  20. Band structure and optical properties of opal photonic crystals

    OpenAIRE

    Pavarini, E.; Andreani, L. C.; Soci, C.; Galli, M.; Marabelli, F.; Comoretto, D.

    2005-01-01

    A theoretical approach for the interpretation of reflectance spectra of opal photonic crystals with fcc structure and (111) surface orientation is presented. It is based on the calculation of photonic bands and density of states corresponding to a specified angle of incidence in air. The results yield a clear distinction between diffraction in the direction of light propagation by (111) family planes (leading to the formation of a stop band) and diffraction in other directions by higher-order...

  1. Crystal structures of unsymmetrically mixed β-pyrrole substituted ...

    Indian Academy of Sciences (India)

    NiTPP(Ph)3(CN)5, 3 complex was synthesized and its solvated structure was examined by crystallography. ... sive interactions among the peripheral substituents.28,29 ... 1H NMR spectra of porphyrins were. 1047 ... Single crystals of MTPP(Ph)3Cl5 (M = 2H and Ni(II)) .... by ∼0.3–0.6ppm but β-pyrrole phenyls do not show.

  2. 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......-subunit is contained within a pocket between transmembrane helices and seems to be a novel regulatory element controlling sodium affinity, possibly influenced by the membrane potential. Udgivelsesdato: 2007-Dec-13...

  3. 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).

  4. 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

  5. Growth and structural, optical, and electrical properties of zincite crystals

    Science.gov (United States)

    Kaurova, I. A.; Kuz'micheva, G. M.; Rybakov, V. B.

    2013-03-01

    An X-ray diffraction study of ZnO crystals grown by the hydrothermal method has revealed reflections that give grounds to assign them to the sp. gr. P3 rather than to P63 mc. The distribution of Zn1, Zn2, O1, and O2 over structural positions, along with vacancies and incorporated zinc atoms, explains the dissymmetrization observed in terms of the kinetic (growth) phase transition of the order-disorder type, which is caused by ordering Zn and O atoms over structural positions. The color of crystals of refined compositions (Zn0.975□0.025)Zn i(0.015)(O0.990□0.010) (green) and (Zn0.965□0.035)Zn i(0.035)O (bright green) is related to different oxygen contents, which is confirmed by the results of electron probe X-ray microanalysis and absorption spectroscopy. The degree of the structural quality of crystals, their resistivity, and activation energy are also related to oxygen vacancies.

  6. The Synthesis and Crystal Structure of Two New Hydrazone Compounds

    Directory of Open Access Journals (Sweden)

    Li-Hua Wang

    2016-05-01

    Full Text Available Two new hydrazone compounds, 4-formylimidazole-4-hydroxybenzhydrazone dihydrate (1 and 2-nitrobenzaldehyde-2-furan formylhydrazone (2, were synthesized via the classical synthesis method. Their structure was determined via elemental analysis and X-ray single crystal diffraction analysis. Compound 1 crystallizes in triclinic, space group P-1 with a = 7.0321(14 Å, b = 7.3723(15 Å, c = 13.008(3 Å, α = 98.66(3°, β = 101.69(3°, γ = 92.25(3°, V = 651.2(2 Å3, Z = 2, Dc = 1.358 g·cm−3, μ = 0.106 mm−1, F(000 = 280, and final R1 = 0.0564, wR2 = 0.1420. Compound 2 crystallizes in monoclinic, space group P21/c with a = 17.3618(9 Å, b = 9.1506(4 Å, c = 15.5801(7 Å, β = 104.532(5°, V = 2396.05(19 Å3, Z = 8, Dc = 1.437 g·cm−3, μ = 0.111 mm−1, F(000 = 1072, and final R1 = 0.0633, wR2 = 0.1649. Compound 1 forms a 2D-layered structure via the interactions of 1D chains and Compound 2 forms a 3D network structure via the interactions of 1D chains.

  7. Electrodynamically trapped Yb+ ions for quantum information processing

    International Nuclear Information System (INIS)

    Balzer, Chr.; Braun, A.; Hannemann, T.; Wunderlich, Chr.; Paape, Chr.; Ettler, M.; Neuhauser, W.

    2006-01-01

    Highly efficient, nearly deterministic, and isotope selective generation of Yb + ions by one- and two-color photoionization is demonstrated. State preparation and state selective detection of hyperfine states in 171 Yb + is investigated in order to optimize the purity of the prepared state and to time-optimize the detection process. Linear laser-cooled Yb + ion crystals confined in a Paul trap are demonstrated. Advantageous features of different previous ion trap experiments are combined, while at the same time the number of possible error sources is reduced by using a comparatively simple experimental apparatus. This opens a new path toward quantum state manipulation of individual trapped ions, and in particular, to scalable quantum computing

  8. 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...

  9. Ab initio molecular crystal structures, spectra, and phase diagrams.

    Science.gov (United States)

    Hirata, So; Gilliard, Kandis; He, Xiao; Li, Jinjin; Sode, Olaseni

    2014-09-16

    Conspectus Molecular crystals are chemists' solids in the sense that their structures and properties can be understood in terms of those of the constituent molecules merely perturbed by a crystalline environment. They form a large and important class of solids including ices of atmospheric species, drugs, explosives, and even some organic optoelectronic materials and supramolecular assemblies. Recently, surprisingly simple yet extremely efficient, versatile, easily implemented, and systematically accurate electronic structure methods for molecular crystals have been developed. The methods, collectively referred to as the embedded-fragment scheme, divide a crystal into monomers and overlapping dimers and apply modern molecular electronic structure methods and software to these fragments of the crystal that are embedded in a self-consistently determined crystalline electrostatic field. They enable facile applications of accurate but otherwise prohibitively expensive ab initio molecular orbital theories such as Møller-Plesset perturbation and coupled-cluster theories to a broad range of properties of solids such as internal energies, enthalpies, structures, equation of state, phonon dispersion curves and density of states, infrared and Raman spectra (including band intensities and sometimes anharmonic effects), inelastic neutron scattering spectra, heat capacities, Gibbs energies, and phase diagrams, while accounting for many-body electrostatic (namely, induction or polarization) effects as well as two-body exchange and dispersion interactions from first principles. They can fundamentally alter the role of computing in the studies of molecular crystals in the same way ab initio molecular orbital theories have transformed research practices in gas-phase physical chemistry and synthetic chemistry in the last half century. In this Account, after a brief summary of formalisms and algorithms, we discuss applications of these methods performed in our group as compelling

  10. Post-adsorption process of Yb phosphate nano-particle formation by Saccharomyces cerevisiae

    Science.gov (United States)

    Jiang, MingYu; Ohnuki, Toshihiko; Tanaka, Kazuya; Kozai, Naofumi; Kamiishi, Eigo; Utsunomiya, Satoshi

    2012-09-01

    In this study, we have investigated the post-adsorption process of ytterbium (Yb) phosphate nano-particle formation by Saccharomyces cerevisiae (yeast). The yeast grown in P-rich medium were exposed to 1.44 × 10-4 mol/L Yb(III) solution for 2-120 h, and 2 months at 25 ± 1 °C at an initial pH of 3, 4, or 5, respectively. Ytterbium concentrations in solutions decreased as a function of exposure time. Field-emission scanning electron microscopy equipped with energy-dispersive X-ray spectroscopy (FESEM), transmission electron microscopy (TEM), and synchrotron-based extended X-ray absorption fine structure (EXAFS) analyses revealed that nano-sized blocky Yb phosphate with an amorphous phase formed on the yeast cells surfaces in the solutions with Yb. These nano-sized precipitates that formed on the cell surfaces remained stable even after 2 months of exposure at 25 ± 1 °C around neutral pHs. The EXAFS data revealed that the chemical state of the accumulated Yb on the cell surfaces changed from the adsorption on both phosphate and carboxyl sites at 30 min to Yb phosphate precipitates at 5 days, indicating the Yb-phosphate precipitation as a major post-adsorption process. In addition, the precipitation of Yb phosphate occurred on cell surfaces during 7 days of exposure in Yb-free solution after 2 h of exposure (short-term Yb adsorption) in Yb solution. These results suggest that the released P from the inside of yeast cells reacted with adsorbed Yb on cell surfaces, resulting in the formation of Yb precipitates, even though no P was added to the exposure solution. In an abiotic system, the EXAFS data showed that the speciation of sorbed Yb on the reference materials, carboxymethyl cellulose and Ln resin, did not change even when the Yb was exposed to P solution, without forming Yb phosphate precipitates. This result strongly suggests that the cell surface of the yeast plays an important role in the Yb-phosphate precipitation process, not only as a carrier of the

  11. Molecular complex of lumiflavin and 2-aminobenzoic acid: crystal structure, crystal spectra, and solution properties.

    Science.gov (United States)

    Shieh, H S; Ghisla, S; Hanson, L K; Ludwig, M L; Nordman, C E

    1981-08-04

    The molecular complex lumiflavin-2-aminobenzoic acid monohydrate (C13H12N4O2.C7H7NO2.H2O) crystallizes from from aqueous solution as red triclinic prisms. The space group is P1 with cell dimensions a = 9.660 A, b = 14.866 A, c = 7.045 A, alpha = 95.44 degrees , beta = 95.86 degrees, and gamma = 105.66 degrees . The crystal structure was solved by direct methods and refined by block-diagonal least-squares procedures to an R value of 0.050 on the basis of 1338 observed reflections. The structure is composed of stacks of alternating lumiflavin adn un-ionized (neutral) 2-aminobenzoic acid molecules. Two different modes of stacking interaction are observed. In one, 2-aminobenzoic acid overlaps all three of the isoalloxazine rings, at a mean distance of 3.36 A; in the other, 2-aminobenzoic acid interacts distance of 3.36 A; in the other, 2-aminobenzoic acid interacts with the pyrazine and dimethylbenzene moieties, at a distance of 3.42 A. Perpendicular to the stacking direction, the molecules form a continuous sheet. Each flavin is hydrogen bonded via O(2) and NH(3) to two symmetrically related aminobenzoates; the water of crystallization forms three hydrogen bonds, bridging two flavins, via O(4) and N(5), and one aminobenzoic acid. The red color of the crystals results from a charge-transfer transition involving stacked flavin and 2-aminobenzoic acid. The red color of the crystals results from a charge-transfer transition involving stacked flavin and 2-aminobenzoic acid molecules. Measurements of the polarized optical absorption spectra of crystals show that the transition moment direction for the long wavelength absorbance (beyond 530 nm) contains an out-of-plane component which can only arise from a charge-transfer interaction. Since the amino N does not make exceptionally close interactions with isoalloxazine atoms in either stacking mode (minimum interatomic distance 3.52 A), the charge transfer is presumed to involve pi orbitals of the 2-aminobenzoic acid donor.

  12. Spectroscopic and laser investigations of Nd3+ and Yb3+ in rare-earth oxyborates

    International Nuclear Information System (INIS)

    Lupei, A.; Lupei, V.; Gheorghe, L.; Aka, G.; Vivien, D.; Antic- Fidancev, E.

    2002-01-01

    Since 1997 a new class of non-linear crystals have been intensively investigated, the rare-earth and calcium oxyborates RECa 4 O(BO 3 ) 4 -RECOB (especially with RE 3+ = Y 3+ or Gd 3+ ). These crystals can be grown from melt and have large effective non-linear coefficients; they present a large transparence range from 0.2-5 mm, are non-hygroscopic, have a high damage threshold, can be doped with large concentrations of laser active ions, etc. Undoped these crystals are good doublers and doped with Nd 3+ or Yb 3+ they can be used in the self - conversion regime for transformation of the infrared radiation into green, blue or red. A series of fundamental structural, spectroscopic and laser emission characteristics of Nd 3+ or Yb 3+ doped RECOB are still under study. Thus, one important aspect discussed in literature is the degree of disorder of RECOB crystals. The research performed in the frame of CERES project was devoted to the growth of the of RECOB crystals doped with Nd 3+ or Yb 3+ , structural investigations and high-resolution optical spectral investigations and Nd 3+ laser emission. The growth of RECa 4 O(BO) 3 (Y 3+ and Gd 3+ ) single crystals was performed with an ADL furnace by using Czochralski method. Good optical crystals were obtained on direction; X-ray structural studies were also performed. The low temperatures high-resolution optical spectral measurements on Nd 3+ and Yb 3+ doped GdCOB and YCOB allowed the clarification of some structural characteristics of these crystals. Two problems were studied: the intrinsic structure of undoped crystals and the doping effects. Studies revealed for the first time by optical spectroscopy essential differences between GdCOB and YCOB crystals; they refer to the satellite structure of Yb 3+ or Nd 3+ and inhomogeneous broadening, indicating a disordered structure much larger for YCOB, qualitatively in accord with recent X-ray results. Based on spectral, emission decay and structural investigations, models for

  13. Conversion and quantum efficiency from ultraviolet light to near infrared emission in Yb{sup 3+}-doped pyrovanadates MZnV{sub 2}O{sub 7} (M = Ca, Sr, Ba)

    Energy Technology Data Exchange (ETDEWEB)

    Guan, Ying; Huang, Yanlin [College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou 215123 (China); Tsuboi, Taiju; Huang, Wei [Jiangsu-Singapore Joint Research Center for Organic/Bio-Electronics and Information Displays and Institute of Advanced Materials, Nanjing Tech University, Nanjing 211816 (China); Chen, Cuili; Cai, Peiqing [Department of Physics and Interdisciplinary Program of Biomedical, Mechanical and Electrical Engineering, Pukyong National University, Busan 608-737 (Korea, Republic of); Seo, Hyo Jin, E-mail: hjseo@pknu.ac.kr [Department of Physics and Interdisciplinary Program of Biomedical, Mechanical and Electrical Engineering, Pukyong National University, Busan 608-737 (Korea, Republic of)

    2014-12-15

    Highlights: • Efficient convertors of Yb{sup 3+} doped pyrovanadates are prepared and characterized. • Broadband down-conversion from ultraviolet into near-infrared is realized. • High quantum efficiency of 18.5% can be reached. • Energy transfer from VO{sub 4} groups to Yb{sup 3+} ions is demonstrated on the base of the crystal structure. - Abstract: Yb{sup 3+}-doped CaZnV{sub 2}O{sub 7}, SrZnV{sub 2}O{sub 7} and BaZnV{sub 2}O{sub 7} were synthesized via the solid-state reaction. The polycrystalline samples were investigated by XRD and SEM measurements. The reflectance spectra, photoluminescence (PL) excitation and emission spectra, the absolute quantum efficiency (QE) of the IR emission (900–1100 nm) were measured. The efficient conversion from ultraviolet (UV) light to near-infrared (NIR) emission has been demonstrated in the Yb{sup 3+}-doped pyrovanadates by the broadband down conversion from VO{sub 4}{sup 3−} to Yb{sup 3+} ions. Under UV light excitation, an intense NIR emission around 1000 nm ascribed to the {sup 2}F{sub 5/2} → {sup 2}F{sub 7/2} transition of Yb{sup 3+} ions has been observed, which just corresponds to the spectral response of Si solar cells. The NIR emission efficiency is observed to depend on the lattice of pyrovanadate. The mechanism of the NIR emission ascribed to energy transfer is discussed by taking into account the experimental results and the crystal structures.

  14. Crystal structure of inactive form of Rab3B

    Energy Technology Data Exchange (ETDEWEB)

    Zhang, Wei [Hubei Key Laboratory of Genetic Regulation and Integrative Biology, College of Life Science, Huazhong Normal University, Wuhan 430079 (China); Shen, Yang [Structural Genomics Consortium, University of Toronto, 101 College St., Toronto, Ontario, Canada M5G 1L7 (Canada); Jiao, Ronghong [Department of Function Inspection, Hebei Provincial People' s Hospital, Shijiazhuang 050051 (China); Liu, Yanli; Deng, Lingfu [Hubei Key Laboratory of Genetic Regulation and Integrative Biology, College of Life Science, Huazhong Normal University, Wuhan 430079 (China); Qi, Chao, E-mail: qichao@mail.ccnu.edu.cn [Hubei Key Laboratory of Genetic Regulation and Integrative Biology, College of Life Science, Huazhong Normal University, Wuhan 430079 (China)

    2012-02-24

    Highlights: Black-Right-Pointing-Pointer This is the first structural information of human Rab3B. Black-Right-Pointing-Pointer To provides a structural basis for the GDP/GTP switch in controlling the activity of Rab3. Black-Right-Pointing-Pointer 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 A 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.

  15. 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.

  16. Facile synthesis of gold nanomaterials with unusual crystal structures.

    Science.gov (United States)

    Fan, Zhanxi; Huang, Xiao; Chen, Ye; Huang, Wei; Zhang, Hua

    2017-11-01

    Gold (Au) nanomaterials have attracted wide research attention, owing to their high chemical stability, promising catalytic properties, excellent biocompatibility, unique electronic structure and outstanding localized surface plasmon resonance (LSPR) absorption properties; all of which are closely related to their size and shape. Recently, crystal-phase-controlled synthesis of noble metal nanomaterials has emerged as a promising strategy to tune their physicochemical properties. This protocol describes the detailed experimental procedures for the crystal-phase-controlled syntheses of Au nanomaterials with unusual crystal structures under mild conditions. Briefly, pure hexagonal close-packed (hcp) Au square sheets (AuSSs) with a thickness of ∼2.4 nm are synthesized using a graphene-oxide-assisted method in which HAuCl 4 is reduced by oleylamine in a mixture of hexane and ethanol. By using pure hexane as the solvent, well-dispersed ultrathin hcp/face-centered cubic (fcc) Au nanowires with a diameter of ∼1.6 nm on graphene oxide can be obtained. Meanwhile, hcp/fcc Au square-like plates with a side length of 200-400 nm are prepared via the secondary growth of Au on the hcp AuSSs. Remarkably, hexagonal (4H) Au nanoribbons with a thickness of 2.0-6.0 nm can be synthesized with a one-pot colloidal method in which HAuCl 4 is reduced by oleylamine in a mixed solvent of hexane and 1,2-dichloropropane. It takes 17-37 h for the synthesis of these Au nanomaterials with unusual crystal structures. Transmission electron microscopy (TEM) and atomic force microscopy (AFM) are used to characterize the resultant Au nanomaterials, which could have many promising applications, such as biosensing, near-IR photothermal therapy, catalysis and surface-enhanced Raman scattering (SERS).

  17. Crystal Structure of the Yeast Nicotinamidase Pnc1p

    OpenAIRE

    Hu, Gang; Taylor, Alexander B.; McAlister-Henn, Lee; Hart, P. John

    2007-01-01

    The yeast nicotinamidase Pnc1p acts in transcriptional silencing by reducing levels of nicotinamide, an inhibitor of the histone deacetylase Sir2p. The Pnc1p structure was determined at 2.9 Å resolution using MAD and MIRAS phasing methods after inadvertent crystallization during the pursuit of the structure of histidine-tagged yeast isocitrate dehydrogenase (IDH). Pnc1p displays a cluster of surface histidine residues likely responsible for its co-fractionation with IDH from Ni2+-coupled chro...

  18. Topological Characterization of Carbon Graphite and Crystal Cubic Carbon Structures.

    Science.gov (United States)

    Siddiqui, Wei Gao Muhammad Kamran; Naeem, Muhammad; Rehman, Najma Abdul

    2017-09-07

    Graph theory is used for modeling, designing, analysis and understanding chemical structures or chemical networks and their properties. The molecular graph is a graph consisting of atoms called vertices and the chemical bond between atoms called edges. In this article, we study the chemical graphs of carbon graphite and crystal structure of cubic carbon. Moreover, we compute and give closed formulas of degree based additive topological indices, namely hyper-Zagreb index, first multiple and second multiple Zagreb indices, and first and second Zagreb polynomials.

  19. Band structures in the nematic elastomers phononic crystals

    Energy Technology Data Exchange (ETDEWEB)

    Yang, Shuai [Department of Mechanics, School of Civil Engineering, Beijing Jiaotong University, Beijing 100044 (China); School of Civil Engineering and Architecture, Anyang Normal University, Anyang 455000 (China); Liu, Ying, E-mail: yliu5@bjtu.edu.cn [Department of Mechanics, School of Civil Engineering, Beijing Jiaotong University, Beijing 100044 (China); Liang, Tianshu [Department of Mechanics, School of Civil Engineering, Beijing Jiaotong University, Beijing 100044 (China)

    2017-02-01

    As one kind of new intelligent materials, nematic elastomers (NEs) represent an exciting physical system that combines the local orientational symmetry breaking and the entropic rubber elasticity, producing a number of unique physical phenomena. In this paper, the potential application of NEs in the band tuning is explored. The band structures in two kinds of NE phononic crystals (PCs) are investigated. Through changing NE intrinsic parameters, the influence of the porosity, director rotation and relaxation on the band structures in NE PCs are analyzed. This work is a meaningful try for application of NEs in acoustic field and proposes a new intelligent strategy in band turning.

  20. Band structures in the nematic elastomers phononic crystals

    International Nuclear Information System (INIS)

    Yang, Shuai; Liu, Ying; Liang, Tianshu

    2017-01-01

    As one kind of new intelligent materials, nematic elastomers (NEs) represent an exciting physical system that combines the local orientational symmetry breaking and the entropic rubber elasticity, producing a number of unique physical phenomena. In this paper, the potential application of NEs in the band tuning is explored. The band structures in two kinds of NE phononic crystals (PCs) are investigated. Through changing NE intrinsic parameters, the influence of the porosity, director rotation and relaxation on the band structures in NE PCs are analyzed. This work is a meaningful try for application of NEs in acoustic field and proposes a new intelligent strategy in band turning.

  1. 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 ...

  2. Natural Cr3+-rich ettringite: occurrence, properties, and crystal structure

    Science.gov (United States)

    Seryotkin, Yurii V.; Sokol, Ella V.; Kokh, Svetlana N.; Murashko, Mikhail N.

    2017-08-01

    Cr3+-rich ettringite with Cr3+→Al substitution and Cr/(Cr + Al) ratios up to 0.40-0.50 was found in mineral assemblages of the Ma'aleh Adumim area of Mottled Zone (Judean Desert). The Cr3+-rich compositions were the latest in the thaumasite → ettringite-thaumasite solid solution → ettringite → ettringite-bentorite solid solution series. The mineral-forming solution was enriched in Cr3+ and had a pH buffered by afwillite at 11-12. Chromium was inherited from larnite rocks produced by high-temperature combustion metamorphic alteration of bioproductive calcareous sediments. The Cr/(Cr + Al) ratios are within 0.10-0.15 in most of the analysed crystals. This degree of substitution imparts pink colouration to the crystals, but does not affect their habit (a combination of monohedra and a prism). The habit changes to pyramid faces in coarse and later Cr3+-bearing crystals as Cr/(Cr + Al) ratios increase abruptly to 0.40-0.50. Single-crystal XRD analysis of one Cr-free and two Cr3+-rich samples and their structure determination and refinement indicate that the Cr-rich crystals (with Cr/(Cr + Al) to 0.3) preserve the symmetry and metrics of ettringite. The Ca-O bonding network undergoes differentiation with increase of Cr3+ concentration at octahedral M sites. The compression of Ca2 and expansion of Ca1 polyhedra sub-networks correlates with the degree of Cr3+→Al substitution.

  3. Crystal structures of two eukaryotic nucleases involved in RNA metabolism

    DEFF Research Database (Denmark)

    Jonstrup, Anette Thyssen; Midtgaard, Søren Fuglsang; Van, Lan Bich

    RNA serves a number of functions in the cell: mRNAs are the carriers of information between gene and protein, tRNAs and rRNAs are involved in the synthesis of proteins, whereas a number of additional RNA species are responsible for other functions in the cell. The quality of the different RNAs...... RNAs. We have solved the structures of two nucleases involved in 3'-5' degradation of RNA; the S. pombe Pop2p and the S. cerevisiae Rrp6p. Pop2p is part of the main cytoplasmatic deadenylation complex in yeast, which also contains the nuclease Ccr4p. Deadenylation, where the poly(A)-tail is removed...... 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...

  4. The crystal structure of human GDP-L-fucose synthase.

    Science.gov (United States)

    Zhou, Huan; Sun, Lihua; Li, Jian; Xu, Chunyan; Yu, Feng; Liu, Yahui; Ji, Chaoneng; He, Jianhua

    2013-09-01

    Human GDP-l-fucose synthase, also known as FX protein, synthesizes GDP-l-fucose from its substrate GDP-4-keto-6-deoxy-d-mannose. The reaction involves epimerization at both C-3 and C-5 followed by an NADPH-dependent reduction of the carbonyl at C-4. In this paper, the first crystal structure of human FX protein was determined at 2.37 Å resolution. The asymmetric unit of the crystal structure contains four molecules which form two homodimers. Each molecule consists of two domains, a Rossmann-fold NADPH-binding motif and a carboxyl terminal domain. Compared with the Escherichia coli GDP-l-fucose synthase, the overall structures of these two enzymes have four major differences. There are four loops in the structure of human FX protein corresponding to two α-helices and two β-sheets in that of the E. coli enzyme. Besides, there are seven different amino acid residues binding with NAPDH comparing human FX protein with that from E. coli. The structure of human FX reveals the key catalytic residues and could be useful for the design of drugs for the treatment of inflammation, auto-immune diseases, and possibly certain types of cancer.

  5. Magnetic activity at infrared frequencies in structured metallic photonic crystals

    International Nuclear Information System (INIS)

    O'Brien, S.; Pendry, J.P.

    2002-01-01

    We derive the effective permeability and permittivity of a nanostructured metallic photonic crystal by analysing the complex reflection and transmission coefficients for slabs of various thicknesses. These quantities were calculated using the transfer matrix method. Our results indicate that these structures could be used to realize a negative effective permeability, at least up to infrared frequencies. The origin of the negative permeability is a resonance due to the internal inductance and capacitance of the structure. We also present an analytic model for the effective permeability of the crystal. The model reveals the importance of the inertial inductance due to the finite mass of the electrons in the metal. We find that this contribution to the inductance has implications for the design of metallic magnetic structures in the optical region of the spectrum. We show that the magnetic activity in the structure is accompanied by the concentration of the incident field energy into very small volumes within the structure. This property will allow us to considerably enhance non-linear effects with minute quantities of material. (author)

  6. Relation between photochromic properties and molecular structures in salicylideneaniline crystals.

    Science.gov (United States)

    Johmoto, Kohei; Ishida, Takashi; Sekine, Akiko; Uekusa, Hidehiro; Ohashi, Yuji

    2012-06-01

    The crystal structures of the salicylideneaniline derivatives N-salicylidene-4-tert-butyl-aniline (1), N-3,5-di-tert-butyl-salicylidene-3-methoxyaniline (2), N-3,5-di-tert-butyl-salicylidene-3-bromoaniline (3), N-3,5-di-tert-butyl-salicylidene-3-chloroaniline (4), N-3,5-di-tert-butyl-salicylidene-4-bromoaniline (5), N-3,5-di-tert-butyl-salicylidene-aniline (6), N-3,5-di-tert-butyl-salicylidene-4-carboxyaniline (7) and N-salicylidene-2-chloroaniline (8) were analyzed by X-ray diffraction analysis at ambient temperature to investigate the relationship between their photochromic properties and molecular structures. A clear correlation between photochromism and the dihedral angle of the two benzene rings in the salicylideneaniline derivatives was observed. Crystals with dihedral angles less than 20° were non-photochromic, whereas those with dihedral angles greater than 30° were photochromic. Crystals with dihedral angles between 20 and 30° could be either photochromic or non-photochromic. Inhibition of the pedal motion by intra- or intermolecular steric hindrance, however, can result in non-photochromic behaviour even if the dihedral angle is larger than 30°.

  7. Crystal structure of bile salt hydrolase from Lactobacillus salivarius.

    Science.gov (United States)

    Xu, Fuzhou; Guo, Fangfang; Hu, Xiao Jian; Lin, Jun

    2016-05-01

    Bile salt hydrolase (BSH) is a gut-bacterial enzyme that negatively influences host fat digestion and energy harvesting. The BSH enzyme activity functions as a gateway reaction in the small intestine by the deconjugation of glycine-conjugated or taurine-conjugated bile acids. Extensive gut-microbiota studies have suggested that BSH is a key mechanistic microbiome target for the development of novel non-antibiotic food additives to improve animal feed production and for the design of new measures to control obesity in humans. However, research on BSH is still in its infancy, particularly in terms of the structural basis of BSH function, which has hampered the development of BSH-based strategies for improving human and animal health. As an initial step towards the structure-function analysis of BSH, C-terminally His-tagged BSH from Lactobacillus salivarius NRRL B-30514 was crystallized in this study. The 1.90 Å resolution crystal structure of L. salivarius BSH was determined by molecular replacement using the structure of Clostridium perfringens BSH as a starting model. It revealed this BSH to be a member of the N-terminal nucleophile hydrolase superfamily. Crystals of apo BSH belonged to space group P21212, with unit-cell parameters a = 90.79, b = 87.35, c = 86.76 Å (PDB entry 5hke). Two BSH molecules packed perfectly as a dimer in one asymmetric unit. Comparative structural analysis of L. salivarius BSH also identified potential residues that contribute to catalysis and substrate specificity.

  8. SYNTHESIS, CHARACTERIZATION AND CRYSTAL STRUCTURE OF BIS-(2-HYDROXYBENZALDEHYDEDIAMINOGUANIZONE

    Directory of Open Access Journals (Sweden)

    Diana Dragancea, Vladimir B. Arion, Sergiu Shova

    2008-12-01

    Full Text Available The new ligand, bis(2-hydroxybenzaldehydediaminoguanizone (1 has been synthesized and characterized by elemental analysis, IR and 1H NMR spectroscopies. The crystal structure of the compound was determined by X-ray diffraction. The ligand C15H15N5O2·C2H5OH crystallizes in the monoclinic space group P21/c with unit cell parameters a = 8.9102(3, b = 10.0357(3, c = 19.7618(6 Å, β = 98.385(2°, Z = 4, V = 1748.21(9 Å3, R1 = 0.040. The amino form of the ligand adopts a planar conformation stabilized by two intramolecular hydrogen bonds of the type O–H···N, in which the H atoms of the central amino group are directed to the lone-pair regions of the azomethine nitrogen atoms.

  9. Crystal structures and conformers of CyMe4-BTBP

    Directory of Open Access Journals (Sweden)

    Lyczko Krzysztof

    2015-12-01

    Full Text Available The crystal structure of new conformation of the CyMe4-BTBP ligand (ttc has been presented. The ttt conformer of this compound in a form of THF solvate has been also crystallized. The geometries of six possible conformations (ttt, ttc, tct, tcc, ctc and ccc of the CyMe4-BTBP ligand have been modeled in the gas phase and in solutions (MeOH and H2O by DFT calculations using B3LYP/6-31G(d,p method. According to the calculations, in the three different media the conformers with trans orientation of the N atoms in the bipyridyl moiety are the most stable.

  10. Crystal structure of dichloridobis(dimethyl N-cyanodithioiminocarbonatecobalt(II

    Directory of Open Access Journals (Sweden)

    Mouhamadou Birame Diop

    2016-01-01

    Full Text Available The structure of the mononuclear title complex, [{(H3CS2C=NC[triple-bond] N}2CoCl2], consists of a CoII atom coordinated in a distorted tetrahedral manner by two Cl− ligands and the terminal N atoms of two dimethyl N-cyanodithioiminocarbonate ligands. The two organic ligands are almost coplanar, with a dihedral angle of 5.99 (6° between their least-squares planes. The crystal packing features pairs of inversion-related complexes that are held together through C—H...Cl and C—H...S interactions and π–π stacking [centroid-to-centroid distance = 3.515 (su? Å]. Additional C—H...Cl and C—H...S interactions, as well as Cl...S contacts < 3.6 Å, consolidate the crystal packing.

  11. Crystal Structure of Na3MoCl6

    Directory of Open Access Journals (Sweden)

    Martin Beran

    2011-07-01

    Full Text Available The ternary chloride Na3MoCl6 is obtained as red crystals from a disproportionation reaction of molybdenum dichloride, {Mo6}Cl12, in an acidic NaCl/AlCl3 melt at 350 °C. The crystal structure (trigonal, P-31c, a = 687.1(1, c = 1225.3(2 pm, Z = 2, V = 501,0(1 106 pm3 is that of Na3CrCl6: within a hexagonal closest-packing of chloride ions two thirds of the octahedral voids are filled between the AB double layers with Na+/Mo3+, and between the BA layers with Na+.

  12. Efficient conversion from UV light to near-IR emission in Yb{sup 3+}-doped triple-layered perovskite CaLaNb{sub 3}O{sub 10}

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Yuting; Li, Yuze; Qin, Lin; Huang, Yanlin [College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou 215123 (China); Qin, Chuanxiang, E-mail: qinchuanxiang@suda.edu.cn [College of Chemistry, Chemical Engineering and Materials Science, Soochow University, Suzhou 215123 (China); Tsuboi, Taiju [Jiangsu-Singapore Joint Research Center for Organic/Bio-Electronics & Information Displays and Institute of Advanced Materials (IAM), Nanjing Tech University, Nanjing 211816 (China); Huang, Wei, E-mail: wei-huang@njtech.edu.cn [Jiangsu-Singapore Joint Research Center for Organic/Bio-Electronics & Information Displays and Institute of Advanced Materials (IAM), Nanjing Tech University, Nanjing 211816 (China)

    2015-04-15

    Graphical abstract: CaRNb{sub 3}O{sub 10} is a self-activated oxide due to charge transfer transition in octahedral NbO{sub 6} groups. CaLaNb{sub 3}O{sub 10}:Yb{sup 3+} presents intense IR emission due to the cooperative energy transfer from host (NbO{sub 6}) to Yb{sup 3+} is responsible. It could be expected to be potentially applicable for enhancing photovoltaic conversion efficiency of Si-based solar cells. - Abstract: Yb{sup 3+}-doped triple-layered perovskite CaLaNb{sub 3}O{sub 10} micro-particles were synthesized via the solid-state reaction method. The crystal structure and morphology of the polycrystalline samples were investigated by X-ray powder diffraction (XRD) and scanning electron microscopy (SEM) measurements, respectively. The reflectance spectra, photoluminescence (PL) excitation and emission spectra, the decay curves, and the absolute quantum efficiency (QE) of the near-infrared (NIR) emission (910–1100 nm) were measured. Under excitation of UV light, Yb{sup 3+}-doped perovskite shows an intense NIR emission attributed to the {sup 2}F{sub 5/2} → {sup 2}F{sub 7/2} transitions of Yb{sup 3+} ions, which could match maximum spectral response of a Si-based solar cell. This is beneficial for its possible application in an enhancement of the photovoltaic conversion efficiency of solar energy utilization. The efficient energy transfer in Yb{sup 3+}-doped CaLaNb{sub 3}O{sub 10} from NbO{sub 6} groups into Yb{sup 3+} ions was confirmed by the spectra and fluorescent decay measurements. Cooperative energy transfer (CET) was supposed to be the NIR emission mechanism.

  13. Crystal structure of homoserine O-acetyltransferase from Leptospira interrogans

    International Nuclear Information System (INIS)

    Wang Mingzhu; Liu Lin; Wang Yanli; Wei Zhiyi; Zhang Ping; Li Yikun; Jiang Xiaohua; Xu Hang; Gong Weimin

    2007-01-01

    Homoserine O-acetyltransferase (HTA, EC 2.3.1.31) initiates methionine biosynthesis pathway by catalyzing the transfer of acetyl group from acetyl-CoA to homoserine. This study reports the crystal structure of HTA from Leptospira interrogans determined at 2.2 A resolution using selenomethionyl single-wavelength anomalous diffraction method. HTA is modular and consists of two structurally distinct domains-a core α/β domain containing the catalytic site and a helical bundle called the lid domain. Overall, the structure fold belongs to α/β hydrolase superfamily with the characteristic 'catalytic triad' residues in the active site. Detailed structure analysis showed that the catalytic histidine and serine are both present in two conformations, which may be involved in the catalytic mechanism for acetyl transfer

  14. Crystal structure of isoflavone reductase from alfalfa (Medicago sativa L.).

    Science.gov (United States)

    Wang, Xiaoqiang; He, Xianzhi; Lin, Jianqiao; Shao, Hui; Chang, Zhenzhan; Dixon, Richard A

    2006-05-19

    Isoflavonoids play important roles in plant defense and exhibit a range of mammalian health-promoting activities. Isoflavone reductase (IFR) specifically recognizes isoflavones and catalyzes a stereospecific NADPH-dependent reduction to (3R)-isoflavanone. The crystal structure of Medicago sativa IFR with deletion of residues 39-47 has been determined at 1.6A resolution. Structural analysis, molecular modeling and docking, and comparison with the structures of other NADPH-dependent enzymes, defined the putative binding sites for co-factor and substrate and potential key residues for enzyme activity and substrate specificity. Further mutagenesis has confirmed the role of Lys144 as a catalytic residue. This study provides a structural basis for understanding the enzymatic mechanism and substrate specificity of IFRs as well as the functions of IFR-like proteins.

  15. Crystal structure and thin film morphology of BBL ladder polymer

    Energy Technology Data Exchange (ETDEWEB)

    Song, H H [Department of Macromolecular Science, Han Nam University, Taejon (Korea, Republic of); Fratini, A V [Department of Chemistry, University of Dayton, Dayton, OH (United States); Chabinyc, M [Department of Chemistry, University of Dayton, Dayton, OH (United States); Price, G E [University of Dayton Research, Dayton, OH (United States); Agrawal, A K [Systran Corporation, Dayton, OH (United States); Wang, C S [University of Dayton Research, Dayton, OH (United States); Burkette, J [University of Dayton Research, Dayton, OH (United States); Dudis, D S [Materials Directorate, Wright Laboratory, Wright-Patterson Air Force Base, OH (United States); Arnold, F E [Materials Directorate, Wright Laboratory, Wright-Patterson Air Force Base, OH (United States)

    1995-03-01

    Crystal structure and morphology of poly[7-oxo-7H-benz(d,e)imidazo(4`,5`:5,6)-benzimidazo(2,1-a)isoquinoline-3,4:10,11-tetrayl-10-carbonyl] (BBL) ladder-like polymer were studied. The polymer forms a two-dimensional lattice of nematic liquid crystalline structure. An orthorhombic unit cell with cell parameters of a=7.87 b=3.37 c=11.97A was determined from the fiber diffraction pattern. In thin films, the rigid chains spontaneously form a layered structure across the film thickness, but in a very unusual manner, i.e. the very large molecular plane is standing perpendicularly to the film surface plane. The results are identical to our recent results of poly(p-phenylene benzobisthiazole) (PBT) film [7]. The polymer, however, lost its anisotropic order upon extrusion into a film and resulted in a fiber-like structure. (orig.)

  16. Structural and morphological characterization of fullerite crystals prepared from the vapor phase

    International Nuclear Information System (INIS)

    Haluska, M.; Fejdi, P.; Vybornov, M.; Kuzmany, H.

    1993-01-01

    Crystal structure, habits and surface structures of fullerite crystals prepared from vapor phase were characterized by X-ray analysis, interfacial angle measurements and optical and scanning electron microscopy (SEM). The study of selected C 60 crystals confirmed the fcc structure at room temperature. The crystal habit is determined by two types of morphological faces, namely {100} and {111}. SEM was used for the observation of thermal etched surfaces. (orig.)

  17. Structural and photoluminescence study of Er-Yb codoped nanocrystalline ZrO{sub 2}-B{sub 2}O{sub 3} solid solution

    Energy Technology Data Exchange (ETDEWEB)

    Salas, P. [Centro de Fisica Aplicada y Tecnologia Avanzada, Universidad Nacional Autonoma de Mexico, A.P. 1-1010, Queretaro 76000 (Mexico); Borja-Urby, R. [Grupo de Espectroscopia de Materiales Avanzados y nanoestructurados (EMANA), Centro de Investigaciones en Optica, A. C., Loma del Bosque 115, Col. Lomas del Campestre, C.P. 37150 Leon, Gto. (Mexico); Diaz-Torres, L.A., E-mail: ditlacio@cio.mx [Grupo de Espectroscopia de Materiales Avanzados y nanoestructurados (EMANA), Centro de Investigaciones en Optica, A. C., Loma del Bosque 115, Col. Lomas del Campestre, C.P. 37150 Leon, Gto. (Mexico); Rodriguez, G. [Centro de Fisica Aplicada y Tecnologia Avanzada, Universidad Nacional Autonoma de Mexico, A.P. 1-1010, Queretaro 76000 (Mexico); Vega, M. [Centro de Geociencias, Universidad Nacional Autonoma de Mexico, A.P. 1-1010, Queretaro 76000 (Mexico); Angeles-Chavez, C. [Instituto Mexicano del Petroleo, Programa de Ingenieria Molecular, Eje Central Lazaro Cardenas 152, A.P. 14-805, 07730 Mexico, DF (Mexico)

    2012-09-20

    Codoped Er{sup 3+} and Yb{sup 3+} nanocrystalline ZrO{sub 2}-B{sub 2}O{sub 3} phosphor obtained by a modified sol-gel method is demonstrated. The addition of up to 2.5 mol% B{sub 2}O{sub 3} to nanocrystalline ZrO{sub 2}:Yb(2%), Er(1%) keep the tetragonal rare-earth stabilized ZrO{sub 2} phase; whereas higher B{sub 2}O{sub 3} content destabilize the tetragonal phase, leading to the tetragonal to monoclinic transition with no tetragonal ZrO{sub 2} phase segregation. Visible upconversion of the luminescent active ions, Er{sup 3+} and Yb{sup 3+}, depend strongly on B{sub 2}O{sub 3} content. The PL intensity is strongly quenched for high B{sub 2}O{sub 3} content due to increasing multiphonon relaxation processes related to B-O and B-O-B vibronic modes.

  18. Crystal structure of the Japanese encephalitis virus envelope protein.

    Science.gov (United States)

    Luca, Vincent C; AbiMansour, Jad; Nelson, Christopher A; Fremont, Daved H

    2012-02-01

    Japanese encephalitis virus (JEV) is the leading global cause of viral encephalitis. The JEV envelope protein (E) facilitates cellular attachment and membrane fusion and is the primary target of neutralizing antibodies. We have determined the 2.1-Å resolution crystal structure of the JEV E ectodomain refolded from bacterial inclusion bodies. The E protein possesses the three domains characteristic of flavivirus envelopes and epitope mapping of neutralizing antibodies onto the structure reveals determinants that correspond to the domain I lateral ridge, fusion loop, domain III lateral ridge, and domain I-II hinge. While monomeric in solution, JEV E assembles as an antiparallel dimer in the crystal lattice organized in a highly similar fashion as seen in cryo-electron microscopy models of mature flavivirus virions. The dimer interface, however, is remarkably small and lacks many of the domain II contacts observed in other flavivirus E homodimers. In addition, uniquely conserved histidines within the JEV serocomplex suggest that pH-mediated structural transitions may be aided by lateral interactions outside the dimer interface in the icosahedral virion. Our results suggest that variation in dimer structure and stability may significantly influence the assembly, receptor interaction, and uncoating of virions.

  19. Crystal Structure of Rat Carnitine Palmitoyltransferase II (CPT-II)

    Energy Technology Data Exchange (ETDEWEB)

    Hsiao,Y.; Jogl, G.; Esser, V.; Tong, L.

    2006-01-01

    Carnitine palmitoyltransferase II (CPT-II) has a crucial role in the {beta}-oxidation of long-chain fatty acids in mitochondria. We report here the crystal structure of rat CPT-II at 1.9 Angstroms resolution. The overall structure shares strong similarity to those of short- and medium-chain carnitine acyltransferases, although detailed structural differences in the active site region have a significant impact on the substrate selectivity of CPT-II. Three aliphatic chains, possibly from a detergent that is used for the crystallization, were found in the structure. Two of them are located in the carnitine and CoA binding sites, respectively. The third aliphatic chain may mimic the long-chain acyl group in the substrate of CPT-II. The binding site for this aliphatic chain does not exist in the short- and medium-chain carnitine acyltransferases, due to conformational differences among the enzymes. A unique insert in CPT-II is positioned on the surface of the enzyme, with a highly hydrophobic surface. It is likely that this surface patch mediates the association of CPT-II with the inner membrane of the mitochondria.

  20. Synthesis and crystal structure of chromium-bearing anhydrous wadsleyite

    Science.gov (United States)

    Sirotkina, E. A.; Bindi, L.; Bobrov, A. V.; Aksenov, S. M.; Irifune, T.

    2018-04-01

    A chromium-bearing wadsleyite (Cr- Wad) was synthesized in the model system Mg2SiO4-MgCr2O4 at 14 GPa and 1600 °C and studied from the chemical and structural point of views. Microprobe data gave the formula Mg1.930Cr0.120Si0.945O4, on the basis of 4 oxygen atoms. The crystal structure has been studied by single-crystal X-ray diffraction. The orthorhombic unit-cell parameters are: a = 5.6909(5) Å, b = 11.4640(10) Å, c = 8.2406(9) Å, V = 537.62(9) Å3, Z = 8. The structure, space group Imma, was refined to R 1 = 5.99% in anisotropic approximation using 1135 reflections with F o > 4σ( F o) and 43 parameters. Chromium was found to substitute for both Mg at the octahedral sites and Si at the tetrahedral site, according to the reaction VIMg2+ + IVSi4+ = VICr3+ + IVCr3+. On the whole, the structural topology is nearly identical to that of pure wadsleyite. The successful synthesis of Cr- Wad may be important for the thermobarometry of mantle phase associations.

  1. The RMgSn{sub 2} series of compounds (R = rare earth metal). Synthesis, crystal structure, and magnetic measurements

    Energy Technology Data Exchange (ETDEWEB)

    Solokha, Pavlo; Minetti, Riccardo; De Negri, Serena; Saccone, Adriana [Dipartimento di Chimica e Chimica Industriale, Universita di Genova (Italy); Pereira, Laura Cristina J.; Goncalves, Antonio P. [Centro de Ciencias e Tecnologias Nucleares, Instituto Superior Tecnico, EN 10, Universidade de Lisboa, Bobadela (Portugal)

    2017-06-30

    The novel isostructural series of phases RMgSn{sub 2} (R = Y, La-Nd, Sm, Gd-Tm, Lu) is presented. They were prepared by direct synthesis in an induction furnace and subsequently annealed at 500 C. Their crystal structures were determined through single-crystal X-ray diffraction analysis of the Ce representative [I anti 42m, tI32-LaMgSn{sub 2}, Z = 8, a = 0.82863(3) nm, c = 1.23129(5) nm] and confirmed by powder X-ray diffraction analysis of the other members of the series. Rietveld refinements were also performed on the homologues with R = Pr, Tm, and Y. The title phases show a unique space distribution of atoms, characterized by the presence of a Sn-Sn dumbbell distanced at around 0.29 nm. Their structures are related to those of a few binary AeTt{sub 3} (Ae = alkaline earth; Tt = Si, Ge; I4/mmm, tI32-YbSi{sub 3}) compounds that are stable at high pressure, characterized by a more complex 3D covalently bonded Tt network. Compounds CeMgSn{sub 2} and TbMgSn{sub 2} were magnetically characterized; they show paramagnetic behavior with the presence of ferromagnetic interactions, more pronounced in the case of TbMgSn{sub 2}, as suggested by the Curie-Weiss temperatures, determined in the high-temperature range, of 0.96 and 27.6 K for CeMgSn{sub 2} and TbMgSn{sub 2}, respectively. (copyright 2017 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  2. Upconversion luminescence of Er3+/Yb3+ doped Sr5(PO4)3OH phosphor powders

    Science.gov (United States)

    Mokoena, P. P.; Swart, H. C.; Ntwaeaborwa, O. M.

    2018-04-01

    Sr5(PO4)3OH co-doped with Er3+and Yb3+ powder phosphors were synthesized by urea combustion method. The crystal structure was analyzed using X-ray diffraction (XRD). Particle morphology was analyzed using a Jeol JSM 7800F thermal field emission scanning electron microscope (FE-SEM) and the chemical composition analysis was carried out using an Oxford Instruments AzTEC energy dispersive spectrometer (EDS) attached to the FE-SEM. Upconversion emission was measured by using a FLS980 Spectrometer equipped with a 980 nm NIR laser as the excitation source, and a photomultiplier (PMT) detector. The XRD data of the Sr5(PO4)3OH powder exhibited characteristic diffraction patterns of the hexagonal structure referenced in the standard JCPDS card number 00-033-1348. The sharp peaks revealed the formation of crystalline Sr5(PO4)3OH. The powders were made up of hexagonal nanospheres. The enhanced red emission due to the 4F9/2 → 4I15/2 transitions of Er3+ was observed and was attributed to up conversion (UC) energy transfer from Yb3+. The upconversion energy transfer mechanism from Yb3+ to Er3+ is discussed.

  3. Luminescence investigation of Yb{sup 3+}/Er{sup 3+} codoped single LiYF{sub 4} microparticle

    Energy Technology Data Exchange (ETDEWEB)

    Gao, Wei; Zheng, Hairong, E-mail: hrzheng@snnu.edu.cn; He, Enjie; Lu, Ying; Gao, Fangqi

    2014-08-01

    Tetragonal phase LiYF{sub 4}:Yb{sup 3+}/Er{sup 3+} microparticles are synthesized via facile hydrothermal method. Single LiYF{sub 4} microparticle is excited with IR laser at 980 nm in a confocal setup, and strong green and weak red emissions are observed. It is found that single LiYF{sub 4}:Yb{sup 3+}/Er{sup 3+} microparticle with sub-structure presents stronger upconversion luminescence emission and smaller intensity ratio of red to green emission than that from LiYF{sub 4}:Yb{sup 3+}/Er{sup 3+} microparticle with no sub-structure. The possible mechanism, the influence of particle size and the existence of EDTA on the upconversion luminescence emission are investigated. The current study suggests that the luminescence observation with single micropaticle can effectively avoid the influence of environment and neighbor particles, which is important for investigating the luminescence properties of micro- or nano-crystals and for extending their application. - Highlights: • Single LiYF{sub 4} microparticle is excited with IR laser at 980 nm in a confocal setup, and strong green and weak red emissions are observed. • Single LiYF{sub 4} microparticle with different morphology exhibits different fluorescence emission intensity and intensity ratio of red to green emission. • The possible mechanism, the influence of particle size and the existence of EDTA on the upconversion emission are investigated.

  4. Spectral properties of hydrothermally-grown Nd:LuAG, Yb:LuAG, and Yb:Lu{sub 2}O{sub 3} laser materials

    Energy Technology Data Exchange (ETDEWEB)

    Brown, David C., E-mail: DBrown@snakecreeklasers.com [Snake Creek Lasers LLC, Friendsville, PA 18818 (United States); McMillen, Colin D.; Moore, Cheryl; Kolis, Joseph W. [Department of Chemistry and Center for Optical Materials Science and Engineering Technologies, Clemson University, Clemson, SC 29634-0973 (United States); Envid, Victoria [Snake Creek Lasers LLC, Friendsville, PA 18818 (United States)

    2014-04-15

    We have investigated the hydrothermal growth of, and spectrally characterized, the lutetium based laser materials Nd:LuAG, Yb:LuAG, and Yb:Lu{sub 2}O{sub 3}. Absorption cross-section data are presented for Nd:LuAG at 83, 175, and 295 K. Absorption cross-section data was also obtained for Yb:LuAG at 83, 175, and 295 K; the 295 K data was used to generate emission cross-sections using the method of reciprocity. For Yb:Lu{sub 2}O{sub 3}, we present absorption cross-sections at 295 K as well as emission cross-sections derived using reciprocity. -- Highlights: • We present spectral properties for hydrothermally-grown laser crystals. • Absorption cross-section data are presented for Nd:LuAG and Yb:LuAG at 83, 175, and 295 K. • Emission cross-sections are presented for Yb:LuAG at 295 K derived by reciprocity. • We present absorption cross-sections at 295 K as well as emission cross-sections derived using reciprocity for the laser material Yb:Lu{sub 2}O{sub 3}.

  5. Synthesis, crystal structure, physicochemical properties of hydrogen bonded supramolecular assembly of N,N-diethylanilinium-3, 5-dinitrosalicylate crystal

    Science.gov (United States)

    Rajkumar, M.; Chandramohan, A.

    2017-12-01

    An organic salt, N,N-diethylanilinium 3,5-dinitrosalicylate was synthesized and single crystals grown by employing the slow solvent evaporation solution growth technique in methanol-acetone (1:1) mixture. The electronic transitions of the salt crystal were studied by UV-Visible spectrum. The optical transmittance window and lower wavelength cut-off of grown crystal have been identified by UV-Vis-NIR studies. The FT-IR spectrum was recorded to confirm the presence of various functional groups in the grown crystal. 1H and 13C NMR spectrum were recorded to establish the molecular structure of the title crystal. Single crystal X-ray diffraction data indicated that the crystal belongs to monoclinic crystal system with P21/n space group. The thermal stability of the crystal was established by TG/DTA studies. The mechanical properties of the grown crystal were studied by Vickers' microhardness technique. The dielectric studies indicated that the dielectric constant and dielectric loss decrease exponentially with frequency at different temperatures.

  6. Spectroscopic characterization and temporal dynamics of energy transfer process between Tm{sup 3+} -Ho{sup 3+} and Yb{sup 3+} -Tm{sup 3+} ions in LiYF{sub 4} and LiLuF{sub 4} crystals; Caracterizacao espectroscopica e dinamica temporal dos processos de transferencia de energia entre os ions Tm{sup 3+} -Ho{sup 3+} e Yb{sup 3+} -Tm{sup 3+} em cristais de LiYF{sub 4} and LiLuF{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Tarelho, Luiz Vicente Gomes

    2001-07-01

    In this work, we perform spectroscopic studies to characterize the energy transfer processes occurring in rare-earth doped lithium fluoride systems, aiming the optimization of the population inversion of these media. Yb{sup 3+} ion was used in order to probe the electron-phonon coupling in LiYF{sub 4}, LiGdF{sub 4} and LiLuF{sub 4} matrices. In these systems it was obtained the average phononenergy, the vibronic transition probability and Huang-Rhys coupling constant. These parameters are dependent on the crystal host and the LiLuF{sub 4} system presents excluded correlation effects, an electronic repulsion that weakens the vibronic coupling. The Tm:Ho:LiYF{sub 4} system was studied under diode laser pumping at 796 nm, aiming the 2 {mu}m emission optimization. The ideal conditions of concentration and laser power were determined favouring the latter emission. Upconversion processes of two photons were identified besides the energy transfer among ions. The dynamic processes of luminescence of donors and acceptors allowed one to classify the energy transfer process as an energy transfer process assisted by fast diffusion among donors. The spectroscopic study of the Yb:Tm:LiYF{sub 4} allowed the determination of efficient non resonant transfer mechanisms between ({sup 2}F{sub 5/2}) Ytterbium level and ({sup 3}H{sub 5}) Thulium level, assisted by two phonon with hopping migration among donors ( Foerster-Burshtein model). The repopulation process of the Yb donor level is due to a cooperative sensitization between Yb-Tm pairs followed by an energy transfer process. (author)

  7. Synthesis and crystal structure of MgB12

    International Nuclear Information System (INIS)

    Adasch, Volker; Hess, Kai-Uwe; Ludwig, Thilo; Vojteer, Natascha; Hillebrecht, Harald

    2006-01-01

    Single crystals of MgB 12 were synthesized from the elements in a Mg/Cu melt at 1600deg. C. MgB 12 crystallizes orthorhombic in space group Pnma with a=16.632(3)A, b=17.803(4)A and c=10.396(2)A. The crystal structure (Z=30, 5796 reflections, 510 variables, R 1 (F)=0.049, wR 2 (I)=0.134) consists of a three dimensional net of B 12 icosahedra and B 21 units in a ratio 2:1. The B 21 units are observed for the first time in a solid compound. Mg is on positions with partial occupation. The summation reveals the composition MgB 12.35 or Mg 0.97 B 12 , respectively. This is in good agreement with the value of MgB 11.25 as expected by electronic reasons to stabilize the boron polyhedra B 12 2- and B 21 4-

  8. Influence of core size on the upconversion luminescence properties of spherical Gd2O3:Yb3+/Er3+@SiO2 particles with core-shell structures

    International Nuclear Information System (INIS)

    Zheng, Kezhi; Liu, Zhenyu; Liu, Ye; Song, Weiye; Qin, Weiping

    2013-01-01

    Spherical SiO 2 particles with different sizes (30, 80, 120, and 180 nm) have been coated with Gd 2 O 3 :Yb 3+ /Er 3+ layers by a heterogeneous precipitation method, leading to the formation of core-shell structural Gd 2 O 3 :Yb 3+ /Er 3+ @SiO 2 particles. The samples were characterized by using X-ray diffraction, field emission scanning electron microscopy, transmission electron microscopy, upconversion (UC) emission spectra, and fluorescent dynamical analysis. The obtained core-shell particles have perfect spherical shape with narrow size distribution. Under the excitation of 980 nm diode laser, the core-shell samples showed size-dependent upconversion luminescence (UCL) properties. The inner SiO 2 cores in core-shell samples were proved to have limited effect on the total UCL intensities of Er 3+ ions. The UCL intensities of core-shell particles were demonstrated much higher than the values obtained in pure Gd 2 O 3 :Yb 3+ /Er 3+ with the same phosphor volume. The dependence of the specific area of a UCL shell on the size of its inner SiO 2 particle was calculated and analyzed for the first time. It was confirmed that the surface effect came from the outer surfaces of emitting shells is dominant in influencing the UCL property in the core-shell samples. Three-photon UC processes for the green emissions were observed in the samples with small sizes of SiO 2 cores. The results of dynamical analysis illustrated that more nonradiative relaxation occurred in the core-shell samples with smaller SiO 2 core sizes

  9. Structure and Chemical Durability of Lead Crystal Glass.

    Science.gov (United States)

    Angeli, Frédéric; Jollivet, Patrick; Charpentier, Thibault; Fournier, Maxime; Gin, Stéphane

    2016-11-01

    Silicate glasses containing lead, also called lead crystal glasses, are commonly used as food product containers, in particular for alcoholic beverages. Lead's health hazards require major attention, which can first be investigated through the understanding of Pb release mechanisms in solution. The behavior of a commercial crystal glass containing 10.6 mol % of PbO (28.3 wt %) was studied in a reference solution of 4% acetic acid at 22, 40, and 70 °C at early and advanced stages of reaction. High-resolution solid-state 17 O and 29 Si NMR was used to probe the local structure of the pristine and, for the first time, of the altered lead crystal glass. Inserted into the vitreous structure between the network formers as Si-O-Pb bonds, Pb does not form Pb-O-Pb clusters which are expected to be more easily leached. A part of K is located near Pb, forming mixed Si-O-(Pb,K) near the nonbridging oxygens. Pb is always released into the solution following a diffusion-controlled dissolution over various periods of time, at a rate between 1 and 2 orders of magnitude lower than the alkalis (K and Na). The preferential release of alkalis is followed by an in situ repolymerization of the silicate network. Pb is only depleted in the outermost part of the alteration layer. In the remaining part, it stays mainly surrounded by Si in a stable structural configuration similar to that of the pristine glass. A simple model is proposed to estimate the Pb concentration as a function of glass surface, solution volume, temperature, and contact time.

  10. Multi-structure docking analysis of BACE1 crystal structures and non-peptidic ligands.

    Science.gov (United States)

    Haghighijoo, Zahra; Hemmateenejad, Bahram; Edraki, Najmeh; Miri, Ramin; Emami, Saeed

    2017-09-01

    In order to design novel non-peptidic inhibitors of BACE1, many research groups have attempted using computational studies including docking analyses. Since there are too many 3D structures for BACE1 in the protein database, the selection of suitable crystal structures is a key prerequisite for the successful application of molecular docking. We employed a multi-structure docking protocol. In which 615 ligands' structures were docked into 150 BACE1 structures. The large number of the resultant docking scores were post-processed by different data analysis methods including exploratory data analysis, regression analysis and discriminant analysis. It was found that using one crystal structure for docking did not result in high accuracy for predicting activity of the BACE1 inhibitors. Instead, using of the multi-structural docking scores, post-processed by chemometrics methods arrived to highly accurate predictive models. In this regards, the PDB accession codes of 4B70, 4DVF and 2WEZ could discriminate between active and inactive compounds, with higher accuracy. Clustering of the BACE1 structures based on principal component analysis of the crystallographic structures the revealed that the discriminant structures are in the center of the clusters. Thus, these structures can be selected as predominant crystal structures for docking studies of non-peptidic BACE1 inhibitors. Copyright © 2017 Elsevier Inc. All rights reserved.

  11. Crystal structure and solid-state properties of discrete hexa cationic ...

    Indian Academy of Sciences (India)

    Subsequently, weight loss of 33% in two stages from 242 to 691◦C can be assigned to the decomposition of triazole ligands. 3.3 Description of the crystal structure. The solid-state structure of ZnT was unambiguously determined by the single crystal X-ray diffraction tech- nique (figures 2 and 3). Compound ZnT crystallizes in.

  12. Crystal structure of Homo sapiens protein LOC79017

    Energy Technology Data Exchange (ETDEWEB)

    Bae, Euiyoung; Bingman, Craig A.; Aceti, David J.; Phillips, Jr., George N. (UW)

    2010-02-08

    LOC79017 (MW 21.0 kDa, residues 1-188) was annotated as a hypothetical protein encoded by Homo sapiens chromosome 7 open reading frame 24. It was selected as a target by the Center for Eukaryotic Structural Genomics (CESG) because it did not share more than 30% sequence identity with any protein for which the three-dimensional structure is known. The biological function of the protein has not been established yet. Parts of LOC79017 were identified as members of uncharacterized Pfam families (residues 1-95 as PB006073 and residues 104-180 as PB031696). BLAST searches revealed homologues of LOC79017 in many eukaryotes, but none of them have been functionally characterized. Here, we report the crystal structure of H. sapiens protein LOC79017 (UniGene code Hs.530024, UniProt code O75223, CESG target number go.35223).

  13. Crystal Structure of a Lipid G Protein-Coupled Receptor

    Energy Technology Data Exchange (ETDEWEB)

    Hanson, Michael A; Roth, Christopher B; Jo, Euijung; Griffith, Mark T; Scott, Fiona L; Reinhart, Greg; Desale, Hans; Clemons, Bryan; Cahalan, Stuart M; Schuerer, Stephan C; Sanna, M Germana; Han, Gye Won; Kuhn, Peter; Rosen, Hugh; Stevens, Raymond C [Scripps; (Receptos)

    2012-03-01

    The lyso-phospholipid sphingosine 1-phosphate modulates lymphocyte trafficking, endothelial development and integrity, heart rate, and vascular tone and maturation by activating G protein-coupled sphingosine 1-phosphate receptors. Here, we present the crystal structure of the sphingosine 1-phosphate receptor 1 fused to T4-lysozyme (S1P1-T4L) in complex with an antagonist sphingolipid mimic. Extracellular access to the binding pocket is occluded by the amino terminus and extracellular loops of the receptor. Access is gained by ligands entering laterally between helices I and VII within the transmembrane region of the receptor. This structure, along with mutagenesis, agonist structure-activity relationship data, and modeling, provides a detailed view of the molecular recognition and requirement for hydrophobic volume that activates S1P1, resulting in the modulation of immune and stromal cell responses.

  14. Syntheses, Crystal Structures and Bioactivities of Two Novel Isatin Derivatives

    Institute of Scientific and Technical Information of China (English)

    SHANG Jian-li; LI Hui-dong; SHANG Jun; SONG Hai-bin; LI Zheng-ming; WANG Jian-guo

    2011-01-01

    Two novel compoundsl-(4-fluorobenzyl)-4-chloro-(Z)-3-benzoylhydrazono-2-indolinone(1) and 1-(4-methoxybenzyl)-(Z)-3-benzoylhydrazono-2-indolinone(2) were synthesized and their crystal structures were determined by single-crystal X-ray diffraction.Compound 1(C22H15ClFN3O2) crystallized in the triclinic system,space group P1- with a=0.94198(19) nm,b=1.4339(3) nm,c=1.5018(3) nm,a=101.58(3)°,β=102.96(3)°,γ=102.73°,V=1.8602(6) nm3,Mr=407.82,Dc=1.456 g/cm3,μ=0.240 mm-1,F(000)=840,Z=4,R1=0.0442 and wR2=0.1064.Compound 2(C23H19N3O3) crystallized in the triclinic system,space group P1- with a=1.0022(2) nm,b=1.0192(2) nm,c=1.0461(2) nm,a=99.86(3)°,β=117.30(3)°,γ=94.13(3)°,V=0.9215(3) nm3,Mr=385.41,Dc=1.389 g/cm3,μ=0.094mm-1,F(000)=404,Z=2,R1=0.0403 and wR2=0.1142.The preliminary herbicidal activities of the two compounds were also evaluated.

  15. Crystal structure of the yeast nicotinamidase Pnc1p.

    Science.gov (United States)

    Hu, Gang; Taylor, Alexander B; McAlister-Henn, Lee; Hart, P John

    2007-05-01

    The yeast nicotinamidase Pnc1p acts in transcriptional silencing by reducing levels of nicotinamide, an inhibitor of the histone deacetylase Sir2p. The Pnc1p structure was determined at 2.9A resolution using MAD and MIRAS phasing methods after inadvertent crystallization during the pursuit of the structure of histidine-tagged yeast isocitrate dehydrogenase (IDH). Pnc1p displays a cluster of surface histidine residues likely responsible for its co-fractionation with IDH from Ni(2+)-coupled chromatography resins. Researchers expressing histidine-tagged proteins in yeast should be aware of the propensity of Pnc1p to crystallize, even when overwhelmed in concentration by the protein of interest. The protein assembles into extended helical arrays interwoven to form an unusually robust, yet porous superstructure. Comparison of the Pnc1p structure with those of three homologous bacterial proteins reveals a common core fold punctuated by amino acid insertions unique to each protein. These insertions mediate the self-interactions that define the distinct higher order oligomeric states attained by these molecules. Pnc1p also acts on pyrazinamide, a substrate analog converted by the nicotinamidase from Mycobacterium tuberculosis into a product toxic to that organism. However, we find no evidence for detrimental effects of the drug on yeast cell growth.

  16. GPCR crystal structures: Medicinal chemistry in the pocket.

    Science.gov (United States)

    Shonberg, Jeremy; Kling, Ralf C; Gmeiner, Peter; Löber, Stefan

    2015-07-15

    Recent breakthroughs in GPCR structural biology have significantly increased our understanding of drug action at these therapeutically relevant receptors, and this will undoubtedly lead to the design of better therapeutics. In recent years, crystal structures of GPCRs from classes A, B, C and F have been solved, unveiling a precise snapshot of ligand-receptor interactions. Furthermore, some receptors have been crystallized in different functional states in complex with antagonists, partial agonists, full agonists, biased agonists and allosteric modulators, providing further insight into the mechanisms of ligand-induced GPCR activation. It is now obvious that there is enormous diversity in the size, shape and position of the ligand binding pockets in GPCRs. In this review, we summarise the current state of solved GPCR structures, with a particular focus on ligand-receptor interactions in the binding pocket, and how this can contribute to the design of GPCR ligands with better affinity, subtype selectivity or efficacy. Copyright © 2015 Elsevier Ltd. All rights reserved.

  17. Redetermination of the Crystal Structure of Al2Br6

    DEFF Research Database (Denmark)

    Berg, Rolf W.; Poulsen, Finn W.; Nielsen, Kurt

    1997-01-01

    . In accordance with previous results, the structure belongs to the monoclinic space group P2(1)/a, no. 14, C-2h(5), with a = 10.301(4), b = 7.095(2), c = 7.525(3) Angstrom, and beta = 96.44(3)degrees, and with two Al2Br6 molecules per unit cell. The single crystal was refined to R = 0.0746. Rather similar......The structure of aluminium bromide has been reinvestigated by X-ray diffraction in three different ways: (a) on a single crystal grown in a glass capillary, (b) on powder in a Debye-Scherrer glass capillary and (c) on an area of powder placed in a protective container for Bragg-Brentano geometry...... structural results were obtained from full-profile Rietveld refinements of powder data [goodness of fit = 1.38 and 2.54 for (b) and (c), respectively]. The Al2Br6 molecule consists of two edge-sharing, almost regular AlBr4 tetrahedra. The Al-Br bond distances are in the range 2.21-2.42 Angstrom...

  18. New halides of neodymium and their crystal structures

    International Nuclear Information System (INIS)

    Loechner, U.

    1980-01-01

    The crystal structures of the peritectic phases NdClsub(2.27) (t-phase) and NdClsub(2.37) (rh-phase) were determined. The structure of the rh-phase was solved, from the t-phase only the elementary cell could be determined because no single crystals of sufficient quality were obtained. Jutting out feature of the rh-phase which has to be formulated as Nd 14 Cl 32 O is a polyeder cluster of 6 quadratic antiprisms the inner cubo octahedric cavity of which is occupied by an oxygen atom. The linkage of these polyeder cluster ensues only under each other along the triple axis of the rhomboedric system over 3 upper and 3 lower common borders each. Therewith for the first time a superlattice of the fluorite-type was found in which this unit exclusively occurs. The type of linkage of polyeder clusters causes the occurrence of an exceptional polyeder around the twovalent Nd ions which can be looked at as a zwitter polyeder of icosahedron and cube and therefore coordinates tenfold the twovalent neodymium. The strict order of chemically and crystallografically clearly differentiated cations is expressed by a hexagonal-rhomboedric superstructure of the fluorite-aristotyp with a doubled c-axis. The phase diagram of the system Nd-NdBr 3 was determined and a structure proposition was worked out for the first Vernier phase in there with n=4 of the series Lnsub(n)Xsub(2n+1). (SPI)

  19. Analysis of the crystal structure of an active MCM hexamer.

    Science.gov (United States)

    Miller, Justin M; Arachea, Buenafe T; Epling, Leslie B; Enemark, Eric J

    2014-09-29

    In a previous Research article (Froelich et al., 2014), we suggested an MCM helicase activation mechanism, but were limited in discussing the ATPase domain because it was absent from the crystal structure. Here we present the crystal structure of a nearly full-length MCM hexamer that is helicase-active and thus has all features essential for unwinding DNA. The structure is a chimera of Sulfolobus solfataricus N-terminal domain and Pyrococcus furiosus ATPase domain. We discuss three major findings: 1) a novel conformation for the A-subdomain that could play a role in MCM regulation; 2) interaction of a universally conserved glutamine in the N-terminal Allosteric Communication Loop with the AAA+ domain helix-2-insert (h2i); and 3) a recessed binding pocket for the MCM ssDNA-binding motif influenced by the h2i. We suggest that during helicase activation, the h2i clamps down on the leading strand to facilitate strand retention and regulate ATP hydrolysis.

  20. Models of protein-ligand crystal structures: trust, but verify.

    Science.gov (United States)

    Deller, Marc C; Rupp, Bernhard

    2015-09-01

    X-ray crystallography provides the most accurate models of protein-ligand structures. These models serve as the foundation of many computational methods including structure prediction, molecular modelling, and structure-based drug design. The success of these computational methods ultimately depends on the quality of the underlying protein-ligand models. X-ray crystallography offers the unparalleled advantage of a clear mathematical formalism relating the experimental data to the protein-ligand model. In the case of X-ray crystallography, the primary experimental evidence is the electron density of the molecules forming the crystal. The first step in the generation of an accurate and precise crystallographic model is the interpretation of the electron density of the crystal, typically carried out by construction of an atomic model. The atomic model must then be validated for fit to the experimental electron density and also for agreement with prior expectations of stereochemistry. Stringent validation of protein-ligand models has become possible as a result of the mandatory deposition of primary diffraction data, and many computational tools are now available to aid in the validation process. Validation of protein-ligand complexes has revealed some instances of overenthusiastic interpretation of ligand density. Fundamental concepts and metrics of protein-ligand quality validation are discussed and we highlight software tools to assist in this process. It is essential that end users select high quality protein-ligand models for their computational and biological studies, and we provide an overview of how this can be achieved.

  1. Crystal structure of the Al2CuIr phase

    International Nuclear Information System (INIS)

    Meshi, L.; Ezersky, V.; Kapush, D.; Grushko, B.

    2010-01-01

    A new ternary Al 2 CuIr phase was revealed in the Al-Cu-Ir system. It is formed below 1063 o C from the β-phase (CsCl-type structure) extending at elevated temperatures from AlIr. The crystal structure of the Al 2 CuIr phase was determined using a combination of precession electron diffraction and X-ray powder diffraction techniques. The phase has an orthorhombic C-centered unit cell with lattice parameters a = 8.1196(7) A, b = 5.0646(2) A and c = 5.18513(3) A; its crystal symmetry can be described by the Cmme (no. 67) space group (Pearson symbol oC16). The unit cell of the new phase contains 8 Al, 4 Cu and 4 Ir atoms and exhibits a new structure type. The reliability factors characterizing the Rietveld refinement procedure are: R p = 4.45%, R wp = 6.45%, R B = 3.69% and R f = 2.41%.

  2. Crystal structure of 2-cyano-1-methylpyridinium perchlorate

    Directory of Open Access Journals (Sweden)

    Vu D. Nguyen

    2015-11-01

    Full Text Available The asymmetric unit of the title salt, C7H7N2+·ClO4−, comprises two independent formula units. The solid-state structure comprises corrugated layers of cations and of anions, approximately parallel to (010. The supramolecular layers are stabilized and connected by C—H...O hydrogen bonding to consolidate a three-dimensional architecture. A close pyridinium–perchlorate N...O contact [2.867 (5 Å] is noted. The crystal was refined as an inversion twin.

  3. Electrical and Structural Characterization of Web Dendrite Crystals

    Science.gov (United States)

    Schwuttke, G. H.; Koliwad, K.; Dumas, K. A.

    1985-01-01

    Minority carrier lifetime distributions in silicon web dendrites are measured. Emphasis is placed on measuring areal homogeneity of lifetime, show its dependency on structural defects, and its unique change during hot processing. The internal gettering action of defect layers present in web crystals and their relation to minority carrier lifetime distributions is discussed. Minority carrier lifetime maps of web dendrites obtained before and after high temperature heat treatment are compared to similar maps obtained from 100 mm diameter Czochralski silicon wafers. Such maps indicate similar or superior areal homogeneity of minority carrier lifetime in webs.

  4. Crystal structure of pure ZrO2 nanopowders

    International Nuclear Information System (INIS)

    Lamas, D.G.; Rosso, A.M.; Anzorena, M. Suarez; Fernandez, A.; Bellino, M.G.; Cabezas, M.D.; Walsoee de Reca, N.E.; Craievich, A.F.

    2006-01-01

    The crystal structure of pure (undoped) zirconia nanopowders synthesized by different wet-chemical routes has been investigated by synchrotron X-ray diffraction. Whereas some previous authors reported the retention of the cubic phase in similar materials, we demonstrate here that pure zirconia nanopowders with average crystallite sizes ranging from 5 to 10 nm exhibit the tetragonal phase. In addition, our results suggest that a tetragonal-to-cubic transition for decreasing crystallite size could eventually occur at a very small critical crystallite size

  5. Alkyltributylphosphonium chloride ionic liquids: synthesis, physicochemical properties and crystal structure.

    Science.gov (United States)

    Adamová, Gabriela; Gardas, Ramesh L; Nieuwenhuyzen, Mark; Puga, Alberto V; Rebelo, Luís Paulo N; Robertson, Allan J; Seddon, Kenneth R

    2012-07-21

    A series of alkyltributylphosphonium chloride ionic liquids, prepared from tributylphosphine and the respective 1-chloroalkane, C(n)H(2n+1)Cl (where n = 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 12 or 14), is reported. This work is a continuation of an extended series of tetraalkylphosphonium ionic liquids, where the focus is on the variability of n and its impact on the physical properties, such as melting points/glass transitions, thermal stability, density and viscosity. Experimental density and viscosity data were interpreted using QPSR and group contribution methods and the crystal structure of propyl(tributyl)phosphonium chloride is detailed.

  6. Excited negative parity bands in 160Yb

    Science.gov (United States)

    Saha, A.; Bhattacharjee, T.; Curien, D.; Dedes, I.; Mazurek, K.; Banerjee, S. R.; Rajbanshi, S.; Bisoi, A.; de Angelis, G.; Bhattacharya, Soumik; Bhattacharyya, S.; Biswas, S.; Chakraborty, A.; Das Gupta, S.; Dey, B.; Goswami, A.; Mondal, D.; Pandit, D.; Palit, R.; Roy, T.; Singh, R. P.; Saha Sarkar, M.; Saha, S.; Sethi, J.

    2018-03-01

    Negative parity rotational bands in {} 70160Yb{}90 nucleus have been studied. They were populated in the 148Sm(16O, 4n)160Yb reaction at 90 MeV. The gamma-coincidence data have been collected using Indian National Gamma Array composed of twenty Compton suppressed clover germanium (Ge) detectors. Double gating on triple gamma coincidence data were selectively used to develop the decay scheme for these negative parity bands by identifying and taking care of the multiplet transitions. The even- and odd-spin negative parity bands in 160Yb have been studied by comparing the reduced transition probability ratios with the similar bands in neighbouring even-even rare earth nuclei. It is concluded that the concerned odd-spin and even-spin bands are not signature partners and that their structures are compatible with those of the ‘pear-shape’ and ‘pyramid-shape’ oscillations, respectively, the octupole shapes superposed with the quadrupole shape of the ground-state.

  7. BaYb2F8, a new radiation hard Cherenkov radiator for electromagnetic calorimeters

    International Nuclear Information System (INIS)

    Aseev, A.A.; Devitsin, E.G.; Komar, A.A.; Kozlov, V.A.; Hovsepyan, Yu.I.; Potashov, S.Yu.; Sokolovsky, K.A.; Uvarova, T.V.; Vasilchenko, V.G.

    1992-01-01

    Radiation hardness and optical properties of a new Cherenkov radiator, heavy fluoride BaYb 2 F 8 doped with various elements, have been studied. The above mentioned crystal has the density of 7 g/cm 3 , the radiation length is 1.28 cm and the Moliere radius 2.44 cm. High radiation hardness has been demonstrated for BaYb 2 F 8 doped with Tm, Pr, Tb. (orig.)

  8. Y{sub 2}O{sub 3}:Yb/Er nanotubes: Layer-by-layer assembly on carbon-nanotube templates and their upconversion luminescence properties

    Energy Technology Data Exchange (ETDEWEB)

    Huang, Weishi; Shen, Jianfeng; Wan, Lei; Chang, Yu [Department of Materials Science, Fudan University, Shanghai 200433 (China); Ye, Mingxin, E-mail: mxye@fudan.edu.cn [Department of Materials Science, Fudan University, Shanghai 200433 (China); Center of Special Materials and Technology, Fudan University, Shanghai 200433 (China)

    2012-11-15

    Graphical abstract: Well-shaped Y{sub 2}O{sub 3}:Yb/Er nanotubes have been successfully synthesized on a large scale via layer-by-layer assembly on carbon nanotubes templates followed by a subsequent heat treatment process. The as-prepared Y{sub 2}O{sub 3}:Yb/Er nanotubes show a strong red emission corresponding to the {sup 4}F{sub 9/2}–{sup 4}I{sub 15/2} transition of the Er{sup 3+} ions under excitation at 980 nm. Display Omitted Highlights: ► Well-shaped Y{sub 2}O{sub 3}:Yb/Er nanotubes have been successfully synthesized. ► CNTs were used as templates for Y{sub 2}O{sub 3}:Yb/Er nanotubes. ► LBL assembly and calcination were used for preparation of Y{sub 2}O{sub 3}:Yb/Er nanotubes. ► The as-prepared Y{sub 2}O{sub 3}:Yb/Er nanotubes show a strong red emission. -- Abstract: Well-shaped Y{sub 2}O{sub 3}:Yb/Er nanotubes have been successfully synthesized on a large scale via layer-by-layer (LBL) assembly on carbon nanotubes (CNTs) templates followed by a subsequent heat treatment process. The crystal structure, element analysis, morphology and upconversion luminescence properties were characterized. XRD results demonstrate that the diffraction peaks of the samples calcinated at 800 °C or above can be indexed to the pure cubic phase of Y{sub 2}O{sub 3}. SEM images indicate that a large quantity of uniform and rough nanotubes with diameters of about 30–60 nm can be observed. The as-prepared Y{sub 2}O{sub 3}:Yb/Er nanotubes show a strong red emission corresponding to the {sup 4}F{sub 9/2}–{sup 4}I{sub 15/2} transition of the Er{sup 3+} ions under excitation at 980 nm, which have potential applications in such fields as nanoscale devices, molecular catalysts, nanobiotechnology, photonics and optoelectronics.

  9. The crystal structure and stability of molybdenum at ultrahigh pressures

    International Nuclear Information System (INIS)

    Jona, F; Marcus, P M

    2005-01-01

    Crystal structures and their stabilities for molybdenum under increasing hydrostatic pressures are investigated by first-principles calculations of the Gibbs free energy. Three structures are considered: body-centred cubic (bcc, the ground state at zero pressure), hexagonal close-packed (hcp) and face-centred cubic (fcc). For each structure and each pressure (up to 8 Mbar) the equilibrium states are found from minima of the Gibbs free energy at zero temperature. The stability is tested by calculating the elastic constants and checking whether they satisfy the appropriate stability conditions. The bcc structure is confirmed to be stable at zero pressure and at 6 Mbar. At and above 6.2 M-bar the ground-state structure changes to hcp, which is found to be stable at 7 M-bar. At 7.7 Mbar another transition occurs, and the ground-state structure changes from hcp to fcc. The fcc structure, which is unstable at zero pressure, becomes metastable over the range from 3 to 7.7 M-bar and becomes the ground state at higher pressures (at least up to 8 Mbar). Direct confirmation of these calculated transition pressures with experiment is not now possible, as the maximum static pressure currently reached experimentally is 5.6 Mbar, where Mo is found to be still in the bcc phase

  10. Magnetic and Crystal Structure of α-RuCl3

    Science.gov (United States)

    Sears, Jennifer

    The layered honeycomb material α-RuCl3 has been proposed as a candidate material to show significant bond-dependent Kitaev type interactions. This has prompted several recent studies of magnetism in this material that have found evidence for multiple magnetic transitions in the temperature range of 8-14 K. We will present elastic neutron scattering measurements collected using a co-aligned array of α-RuCl3 crystals, identifying zigzag magnetic order within the honeycomb planes with an ordering temperature of ~8 K. It has been reported that the ordering temperature depends on the c axis periodicity of the layered structure, with ordering temperatures of 8 and 14 K for three and two-layer periodicity respectively. While the in-plane magnetic order has been identified, it is clear that a complete understanding of magnetic ordering and interactions will depend on the three dimensional structure of the crystal. Evidence of a structural transition at ~150 K has been reported and questions remain about the structural details, in particular the stacking of the honeycomb layers. We will present x-ray diffraction measurements investigating the low and high temperature structures and stacking disorder in α-RuCl3. Finally, we will present inelastic neutron scattering measurements of magnetic excitations in this material. Work done in collaboration with K. W. Plumb (Johns Hopkins University), J. P. Clancy, Young-June Kim (University of Toronto), J. Britten (McMaster University), Yu-Sheng Chen (Argonne National Laboratory), Y. Qiu, Y. Zhao, D. Parshall, and J. W. Lynn (NCNR).

  11. Enhanced exciton emission from ZnO nano-phosphor induced by Yb3+ ions

    CSIR Research Space (South Africa)

    Kabongo, GL

    2014-01-01

    Full Text Available In this work, the sol–gel method was used to prepare Ytterbium (Yb(sup3+)) doped ZnO nano-phosphors with different concentrations of Yb(sup3+) ions. Their structural, morphological, photoluminescence, electronic states and the chemical composition...

  12. Transport, Thermal, and Magnetic Properties of YbNi3X9 (X = Al, Ga): A Newly Synthesized Yb-Based Kondo Lattice System

    Science.gov (United States)

    Yamashita, Tetsuro; Miyazaki, Ryoichi; Aoki, Yuji; Ohara, Shigeo

    2012-03-01

    We have succeeded in synthesizing a new Yb-based Kondo lattice system, YbNi3X9 (X = Al, Ga). Our study reveals that YbNi3Al9 shows typical features of a heavy-fermion antiferromagnet with a Néel temperature of TN = 3.4 K. All of the properties reflect a competition between the Kondo effect and the crystalline electric field (CEF) effect. The moderate heavy-fermion state leads to an enhanced Sommerfeld coefficient of 100 mJ/(mol\\cdotK2), even if ordered antiferromagnetically. On the other hand, the isostructural gallide YbNi3Ga9 is an intermediate-valence system with a Kondo temperature of TK = 570 K. A large hybridization scale can overcome the CEF splitting energy, and a moderately heavy Fermi-liquid ground state with high local moment degeneracy should form at low temperatures. Note that the quality of single-crystalline YbNi3X9 is extremely high compared with those of other Yb-based Kondo lattice compounds. We conclude that YbNi3X9 is a suitable system for investigating the electronic structure of Yb-based Kondo lattice systems from a heavy-fermion system with an antiferromagnetically ordered ground state to an intermediate-valence system.

  13. Influence of the Torsion Angle in 3,3'-Dimethyl-2,2'-bipyridine on the Intermediate Valence of Yb in (C5Me5)2 Yb(3,3'-Me2-bipy)

    Energy Technology Data Exchange (ETDEWEB)

    Nocton, Gr& #233; gory; Booth, Corwin H.; Maron, Laurent; Andersen, Richard A.

    2014-06-26

    The synthesis and X-ray crystal structures of Cp-2*Yb(3,3'-Me(2)bipy) and [Cp-2 Yb(3,3'-Me(2)bipy)][Cp-2 YbCl1.6I0.4]center dot CH2Cl2 are described. In both complexes, the NCCN torsion angles are approximately 40 degrees. The temperature-independent value of n(f) of 0.17 shows that the valence of ytterbium in the neutral adduct is multiconfigurational, in reasonable agreement with a CASSCF calculation that yields a n(f) value of 0.27; that is, the two configurations in the wave function are f(13)(pi(1))(1) and f(14)(pi(1))(0) in a ratio of 0.27:0.73, respectively, and the open-shell singlet lies 0.28 eV below the triplet state (n(f) accounts for f-hole occupancy; that is, n(f) = 1 when the configuration is f(13) and n(f) = 0 when the configuration is f(14)). A correlation is outlined between the value of nf and the individual ytterbocene and bipyridine fragments such that, as the reduction potentials of the ytterbocene cation and the free x,x'-R-2-bipy ligands approach each other, the value of nf and therefore the f(13):f(14) ratio reaches a maximum; conversely, the ratio is minimized as the disparity increases.

  14. AACSD: An atomistic analyzer for crystal structure and defects

    Science.gov (United States)

    Liu, Z. R.; Zhang, R. F.

    2018-01-01

    We have developed an efficient command-line program named AACSD (Atomistic Analyzer for Crystal Structure and Defects) for the post-analysis of atomic configurations generated by various atomistic simulation codes. The program has implemented not only the traditional filter methods like the excess potential energy (EPE), the centrosymmetry parameter (CSP), the common neighbor analysis (CNA), the common neighborhood parameter (CNP), the bond angle analysis (BAA), and the neighbor distance analysis (NDA), but also the newly developed ones including the modified centrosymmetry parameter (m-CSP), the orientation imaging map (OIM) and the local crystallographic orientation (LCO). The newly proposed OIM and LCO methods have been extended for all three crystal structures including face centered cubic, body centered cubic and hexagonal close packed. More specially, AACSD can be easily used for the atomistic analysis of metallic nanocomposite with each phase to be analyzed independently, which provides a unique pathway to capture their dynamic evolution of various defects on the fly. In this paper, we provide not only a throughout overview on various theoretical methods and their implementation into AACSD program, but some critical evaluations, specific testing and applications, demonstrating the capability of the program on each functionality.

  15. 1. The determination of crystal and magnetic structures

    International Nuclear Information System (INIS)

    Elemans, J.B.A.A.

    1975-01-01

    A theoretical foundation of the technique of thermal neutron scattering by powders is outlined. A description of the experimental set-up is given. A beam of themalized neutrons emerges from the reactor (HFR at Petten) through a slit system. It is diffracted by a manochromator crystal with a finite mosaic structure, a Cu (111) crystal being used. After passing through 10 cm pyrolytic graphite with a ''window'' from 0.23 to 0.29 nm as a lambda/2 filter, resulting in a wave length of 0.257 nm, the neutrons are taken off at a predetermined angle defined by a second slit system, resulting in a beam in which the sample is bathed. The neutrons scattered by the sample are detected by a counter moving in an arc with the position of the sample as center. The standard measurement time for a 10 cm 3 sample was two days. A discussion of the mathematical procedures for deriving the magnetic structure from the observed counts is given

  16. Facile synthesis and structure characterization of hexagonal tungsten bronzes crystals

    Science.gov (United States)

    Lee, Jiann-Shing; Liu, Hao-Chuan; Peng, Gao-De; Tseng, Yawteng

    2017-05-01

    A facile molten-salt route was used to synthesize hexagonal Cs0.33WO3, Rb0.33WO3 and K0.30WO3 crystals. The three isostructural compounds were successfully prepared from the reaction of MxWO3 powders (M = Cs, Rb, K) in the CsCl/NaCl, RbCl/NaCl and KCl/NaCl fluxes, respectively. The structure determination and refinement, based on single-crystal X-ray diffraction data, are in agreement with previous works, possessing space group P63/mcm. The a and c parameters vary non-linearly with increasing radii of the M+ cations (rM) that is coordinated to twelve oxygen atoms. Both the volumes of unit-cell and WO6 octahedra vary linearly with rM, which become smaller from Cs0.33WO3 to K0.30WO3. The distortion of WO6 octahedra as well as isotropic displacement parameters increases from Cs0.33WO3 to K0.30WO3. The geometry of the WO6 octahedron becomes more regular with increasing rM. These structural trends arise from the effective size of the M+ cation.

  17. Crystal and molecular structure of neodymium (3) p-aminobenzoaate

    International Nuclear Information System (INIS)

    Khiyalov, M.S.; Amiraslanov, I.R.; Mamedov, Kh.S.; Movsumov, Eh.M.

    1981-01-01

    X-ray structural study (lambda MoKsub(α), automatic diffractometer, the method of heavy atom, anisotropic specification) of neodymium (3) n-aminobenzoate has been carried out. The crystals are monoclinic: a=9.882 (5), b=22.810 (12), c=9.851 (8)A, β=100.02 (5)deg, v=2186.59 A 3 , Z=4, sp. gr. P2 1 /n, R=0.046. The crystal structure of Nd(OOCC 6 H 4 NH 2 ) 3 xH 2 O consists of dimer-periodic layers alternating along the b axis. Surrounding of Nd atom in the chain is formed with four oxygen atoms of four carboxyl groups of bidentate-bridge and one carboxyl bidentate-cyclic ligands, one water molecule and N atom of ligand aminogroup from the neigbouring chain. The atom simultaneously bonds the neighbouring chains into continuous layer. The mean distances Nd-O, and Nd-N are equal to 2.45 and 2.74 A. An attempt to determine hydrogen atom coordinates has failed [ru

  18. Crystal structures of superconducting sodium intercalates of hafnium nitride chloride

    International Nuclear Information System (INIS)

    Oro-Sole, J.; Frontera, C.; Beltran-Porter, D.; Lebedev, O.I.; Van Tendeloo, G.; Fuertes, A.

    2006-01-01

    Sodium intercalation compounds of HfNCl have been prepared at room temperature in naphtyl sodium solutions in tetrahydrofuran and their crystal structure has been investigated by Rietveld refinement using X-ray powder diffraction data and high-resolution electron microscopy. The structure of two intercalates with space group R3-bar m and lattice parameters a=3.58131(6)A, c=57.752(6)A, and a=3.58791(8)A, c=29.6785(17)A is reported, corresponding to the stages 2 and 1, respectively, of Na x HfNCl. For the stage 2 phase an ordered model is presented, showing two crystallographically independent [HfNCl] units with an alternation of the Hf-Hf interlayer distance along the c-axis, according with the occupation by sodium atoms of one out of two van der Waals gaps. Both stages 1 and 2 phases are superconducting with critical temperatures between 20 and 24K, they coexist in different samples with proportions depending on the synthesis conditions, and show a variation in c spacing that can be correlated with the sodium stoichiometry. High-resolution electron microscopy images of the host and intercalated samples show bending of the HfNCl bilayers as well as stacking faults in some regions, which coexist in the same crystal with ordered domains

  19. Effects of thermo-order-mechanical coupling on band structures in liquid crystal nematic elastomer porous phononic crystals.

    Science.gov (United States)

    Yang, Shuai; Liu, Ying

    2018-08-01

    Liquid crystal nematic elastomers are one kind of smart anisotropic and viscoelastic solids simultaneously combing the properties of rubber and liquid crystals, which is thermal sensitivity. In this paper, the wave dispersion in a liquid crystal nematic elastomer porous phononic crystal subjected to an external thermal stimulus is theoretically investigated. Firstly, an energy function is proposed to determine thermo-induced deformation in NE periodic structures. Based on this function, thermo-induced band variation in liquid crystal nematic elastomer porous phononic crystals is investigated in detail. The results show that when liquid crystal elastomer changes from nematic state to isotropic state due to the variation of the temperature, the absolute band gaps at different bands are opened or closed. There exists a threshold temperature above which the absolute band gaps are opened or closed. Larger porosity benefits the opening of the absolute band gaps. The deviation of director from the structural symmetry axis is advantageous for the absolute band gap opening in nematic state whist constrains the absolute band gap opening in isotropic state. The combination effect of temperature and director orientation provides an added degree of freedom in the intelligent tuning of the absolute band gaps in phononic crystals. Copyright © 2018 Elsevier B.V. All rights reserved.

  20. Predicted crystal structures of molybdenum under high pressure

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Bing; Zhang, Guang Biao [Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004 (China); Wang, Yuan Xu, E-mail: wangyx@henu.edu.cn [Institute for Computational Materials Science, School of Physics and Electronics, Henan University, Kaifeng 475004 (China); Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Institute of Applied Physics, Guizhou Normal College, Guiyang 550018 (China)

    2013-04-15

    Highlights: ► A double-hexagonal close-packed (dhcp) structure of molybdenum is predicted. ► Calculated acoustic velocity confirms the bcc–dhcp phase transition at 660 GPa. ► The valence electrons of dhcp Mo are mostly localized in the interstitial sites. -- Abstract: The high-pressure structures of molybdenum (Mo) at zero temperature have been extensively explored through the newly developed particle swarm optimization (PSO) algorithm on crystal structural prediction. All the experimental and earlier theoretical structures were successfully reproduced in certain pressure ranges, validating our methodology in application to Mo. A double-hexagonal close-packed (dhcp) structure found by Mikhaylushkin et al. (2008) [12] is confirmed by the present PSO calculations. The lattice parameters and physical properties of the dhcp phase were investigated based on first principles calculations. The phase transition occurs only from bcc phase to dhcp phase at 660 GPa and at zero temperature. The calculated acoustic velocities also indicate a transition from the bcc to dhcp phases for Mo. More intriguingly, the calculated density of states (DOS) shows that the dhcp structure remains metallic. The calculated electron density difference (EDD) reveals that its valence electrons are localized in the interstitial regions.