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  • 1
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: There is considerable theoretical interest in triangular and stacked triangular lattice antiferromagnets, particularly as regards their phase transitions and the nature of the ground state of quantum systems with spin S=1/2. There are, however, no good experimental representatives of the S=1/2 triangular lattice antiferromagnet, and indeed there are few good representatives of those with higher spin. Given the diversity of theoretical problems associated with these systems there is a clear need to find appropriate new model materials. We report the discovery of a versatile new series of triangular lattice magnets, the anhydrous alums of general formula AM(SO4)2, with A=alkali metal, M=Ti,V,Cr,Fe. In these materials the magnetic M ions occupy a regular or very slightly distorted triangular lattice in well-separated layers. All show magnetic ordering effects in the range 2–10 K, the near-neighbor exchange being antiferromagnetic for Ti, V, and Fe and ferromagnetic for Cr. The Ti materials, which we have made for the first time, have S=1/2, and may prove to be the best examples of the S=1/2 triangular lattice antiferromagnet yet discovered. In general, our ability to control the spin value, spin anisotropy, and exchange anisotropy makes the anhydrous alums a potentially useful series for the investigation of a variety of physical problems. © 1996 American Institute of Physics.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 50 (1994), S. 1665-1667 
    ISSN: 1600-5759
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
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  • 3
    Electronic Resource
    Electronic Resource
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 51 (1995), S. 1051-1053 
    ISSN: 1600-5759
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
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  • 4
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Acta crystallographica 51 (1995), S. 1059-1062 
    ISSN: 1600-5740
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
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  • 5
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 30 (1997), S. 968-974 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: We report the development of a new aspect of the Monte Carlo method for crystal structure solution from powder diffraction data and demonstrate the advantages of this new approach by applying it to solve the low-temperature crystal structure (phase II) of perdeuterated pyrene from neutron powder diffraction data. In previous applications of our Monte Carlo technique, the structural fragment was constrained to have a standard geometry throughout the calculation, whereas in the new approach, restrained relaxation of the structural fragment from standard geometry is considered for each structure sampled during the calculation. The new approach gives rise to a substantially improved discrimination (in terms of the weighted profile R factor Rwp) between the correct structure solution and incorrect structures sampled during the Monte Carlo calculation [for the calculation with standard geometry of the structural fragment, Rwp ranged from circa 27.5–30% for `wrong' structures to 21.2% for the best structure solution (i.e. discrimination 6̃.3%); for the calculation with relaxation of the geometry of the structural fragment, Rwp ranged from circa 24–26% for `wrong' structures to 11.6% for the best structure solution (i.e. discrimination 1̃2.4%)]. The work reported here represents the first application of the Monte Carlo method for structure solution using neutron powder diffraction data; the new methodology (applicable to both neutron and X-ray powder diffraction data) represents a substantial enhancement of the scope and potential of the method, particularly for cases in which the discrimination in Rwp between the correct structure solution and incorrect structure solutions is expected to be inherently small.
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  • 6
    Electronic Resource
    Electronic Resource
    Chester : International Union of Crystallography (IUCr)
    Journal of synchrotron radiation 2 (1995), S. 300-308 
    ISSN: 1600-5775
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: Experiments are described to show some of the potential of the synchrotron radiation Laue method for the study of structural change within single crystals. In the metastable tetragonal crystals of P4N4Cl8 the eight-membered P4N4 ring is in a boat conformation, with symmetry {\bar 4}. On heating to ca 340 K the crystals transform, slowly to a second tetragonal form in which the ring conformation is a chair, its symmetry {\bar 1}. Both structures are known [Hazekamp, Migchelsen & Vos (1962). Acta Cryst. 15, 539–543; Wagner & Vos (1968). Acta Cryst. B24, 707–713]. In the transformation the molecular packing, unit-cell dimensions and crystal quality remain almost unchanged. To study this transformation, series of Laue diffraction patterns were recorded at 2–3 min intervals over a period of 30–40 min, while the temperature was raised to 373 K. For two series, reflection intensities were measured and they allowed determination and refinement of the fraction of boat and chair molecules present in a mixed boat/chair model of the structure. No significant change in the crystal occurs below ca 340 K; at or above 340 K, 40–50% of the molecules are converted from boat to chair conformations within 5 min, but the remainder of the conversion is much slower, even when the temperature is raised towards 370 K.
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  • 7
    Electronic Resource
    Electronic Resource
    Copenhagen : International Union of Crystallography (IUCr)
    Applied crystallography online 29 (1996), S. 211-214 
    ISSN: 1600-5767
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: This paper reports the successful application of a Monte Carlo technique to the solution of the crystal structure of p-methoxybenzoic acid from X-ray powder diffraction data collected on a conventional laboratory diffractometer. The `structural fragment' used in the Monte Carlo structure solution calculation comprised the C and O atoms of the benzoate group (i.e. C6CO2) plus the O atom of the methoxy group in the para position. The structural fragment was translated and rotated through the unit cell under a Monte Carlo algorithm, with trial structures accepted or rejected on the basis of Metropolis importance sampling. The best position of this structural fragment was discriminated readily (using the profile R-factor Rwp to assess the agreement between experimental and calculated X-ray powder diffractograms) from `wrong' positions sampled during the Monte Carlo calculation, and the best position was then used as the initial structural model in Rietveld refinement and difference-Fourier calculations. This represents the first successful report of the use of simultaneous translation and rotation of the structural fragment in crystal structure solution from experimental powder diffraction data using the Monte Carlo method.
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  • 8
    Electronic Resource
    Electronic Resource
    Chester : International Union of Crystallography (IUCr)
    Journal of synchrotron radiation 2 (1995), S. 185-189 
    ISSN: 1600-5775
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Geosciences , Physics
    Notes: The potential of synchrotron radiation Lane diffraction Patterns for structure determination and for identification of small single crystallites is illustrated. Diffraction Patterns were recorded for several crystallites, ≤20 μm in all dimensions, with the intention of determining an unknown mineral structure. They were the largest particles in the sample. They appeared to represent at least two different phases, but eventually it became clear that neither corresponded to the unknown phase. However, it has been possible to show that both identification and structure determination are practicable from Laue diffraction patterns of crystallites of this size. For one crystallite the diffraction patterns were used to derive unit-cell dimensions and from these the crystallite could be identified as either PbCO3, cerussite, or SrCO3, strontianite. Using intensity measurements it could be shown to be PbCO3. Identification could be similarly achieved for many other small single crystallites, and the procedure is described. For another crystallite, a complete structure determination was carded out and it was then recognized as malachite, Cu2(OH)2CO3. The structure found is in very good agreement with that previously determined by Zigan, Joswig, Schuster & Mason [Z. Kristallogr. (1977), 145, 412–416].
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  • 9
    Electronic Resource
    Electronic Resource
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 45 (1989), S. 1297-1299 
    ISSN: 1600-5759
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
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  • 10
    Electronic Resource
    Electronic Resource
    Oxford [u.a.] : International Union of Crystallography (IUCr)
    Acta crystallographica 48 (1992), S. 1689-1690 
    ISSN: 1600-5759
    Source: Crystallography Journals Online : IUCR Backfile Archive 1948-2001
    Topics: Chemistry and Pharmacology , Geosciences , Physics
    Type of Medium: Electronic Resource
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