[IUCr 2014 Congress]

Acta Crystallographica Section A

Foundations and Advances

Volume 70, Part 1 (January 2014)



[Issue Author Index][Volume Author Index]
[Cover illustration] Cover illustration: Atomic pair distribution function (PDF) analysis is having a major impact on the study of atomic correlations and local structure in nanomaterials. The methodology is extended to short-range magnetic correlations through the magnetic pair distribution function (mPDF) in the article by Frandsen et al. [Acta Cryst. (2014), A70, 3-11].  This will give new insight into magnetic correlations in nanomaterials and short-range-ordered magnetism in bulk materials, such as the spin-density wave shown here with its mPDF superimposed.

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Acta Cryst. (2014). A70, 1-2  [ doi:10.1107/S2053273313033925 ]

Reflections on the magnetic pair distribution function

W. Ratcliff

Synopsis: The recent application of the total scattering method to magnetic systems is discussed. The ability to determine the magnetic pair distribution function opens the door to the study of local order in magnetic systems ranging from multiferroics to dilute magnetic semiconductors.

Online 20 December 2013


research papers


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Acta Cryst. (2014). A70, 3-11  [ doi:10.1107/S2053273313033081 ]

Magnetic pair distribution function analysis of local magnetic correlations

B. Frandsen, X. Yang and S. J. L. Billinge

Synopsis: An analytical expression for the magnetic pair distribution function is derived. Examples and discussion of its utility for investigating magnetic structure are provided.

Online 18 December 2013


foundations


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Acta Cryst. (2014). A70, 12-23  [ doi:10.1107/S2053273313023887 ]

Symmetry groups of single-wall nanotubes

M. L. A. N. De Las Peñas, M. L. Loyola, A. M. Basilio and E. B. Santoso

Synopsis: An approach to the determination of the symmetry groups of structural analogs of single-wall carbon nanotubes using ideas in color symmetry theory is described. The line group structures of the symmetry groups of BN, BC3, BCN and BC2N nanotubes are identified. An extension of the method to address nanotubes with non-hexagonal symmetry is also presented.

Online 26 November 2013


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Acta Cryst. (2014). A70, 24-38  [ doi:10.1107/S2053273313023176 ]

Double antisymmetry and the rotation-reversal space groups

B. K. VanLeeuwen, V. Gopalan and D. B. Litvin

Synopsis: It was found that there are 17 803 types of double antisymmetry space groups. This is four fewer than previously thought. When rotation-reversal symmetry and time-reversal symmetry are considered, this implies that there are 17 803 distinct types of symmetry that a crystal may exhibit.

Online 17 December 2013


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Acta Cryst. (2014). A70, 39-48  [ doi:10.1107/S2053273313026600 ]

Experimental determination of core electron deformation in diamond

N. Bindzus, T. Straasø, N. Wahlberg, J. Becker, L. Bjerg, N. Lock, A.-C. Dippel and B. B. Iversen

Synopsis: Based on benchmark synchrotron powder X-ray diffraction data, the subtleties in the electron density of diamond are explored. A contraction of the core density inherently linked to covalent bond formation is experimentally observed.

Online 17 December 2013


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Acta Cryst. (2014). A70, 49-63  [ doi:10.1107/S2053273313027605 ]

Atomic order in the spinel structure - a group-theoretical analysis

V. M. Talanov and V. B. Shirokov

Synopsis: Group-theoretical methods of the Landau theory of phase transitions are used to investigate the structures of ordered spinels. All types of ordered spinels are established.

Online 17 December 2013


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Acta Cryst. (2014). A70, 64-71  [ doi:10.1107/S2053273313030416 ]

Darwin's approach to X-ray diffraction on lateral crystalline structures

V. I. Punegov, S. I. Kolosov and K. M. Pavlov

Synopsis: Darwin's dynamical theory of X-ray diffraction has been developed for lateral crystalline structures having rectangular cross section. This approach allows one to calculate rocking curves as well as reciprocal-space maps.

Online 20 December 2013


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Acta Cryst. (2014). A70, 72-91  [ doi:10.1107/S2053273313028313 ]

Statistical analysis of multipole-model-derived structural parameters and charge-density properties from high-resolution X-ray diffraction experiments

R. Kaminski, S. Domagala, K. N. Jarzembska, A. A. Hoser, W. F. Sanjuan-Szklarz, M. J. Gutmann, A. Makal, M. Malinska, J. M. Bak and K. Wozniak

Synopsis: A comprehensive analysis of various properties derived from multiple high-resolution X-ray diffraction experiments is reported. The study indicates the precision and reliability of the analysed quantities and their usefulness in charge-density studies of organic molecules.

Online 20 December 2013


book reviews


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Acta Cryst. (2014). A70, 92-94  [ doi:10.1107/S2053273313027642 ]

Early Days of X-ray Crystallography

Online 26 November 2013


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