2014 Annual Report of the IUCr Commission on Magnetic Structures
At the IUCr Congress in Montreal in August 2014, Andrea Cornea (Italy) and Manuel Perez-Mato (Spain) were elected as new commission members, and Jane Brown (UK) rotated off the commission after six years of service. The voting membership now includes Branton Campbell (Chair, USA), Andrea Cornea (Italy), Daniel Litvin (USA), Manuel Perez-Mato (Spain), Vaclav Petricek (Czech Republic), Alexander Pirogov (Russia), Vladimir Pomjakushin (Switzerland), Juan Rodriguez-Carvajal (France), Taku Sato (Japan) and Wieslawa Sikora (Poland). The commission is also supported by four consultants: Mois Aroyo (Spain), Maria Teresa Fernandez-Diaz (Institut Laue Langevin, France), Harold Stokes (USA), and Andrew Wills (UK).
In 2014, the IUCr magCIF working group, which includes members of our commission, and also members of COMCIFS, completed a first draft of the new magCIF dictionary, which includes support for both commensurate and incommensurate magnetic structures. The dictionary proposes to extend three existing dictionaries (core, symmetry, modulated structures), adhering as closely as possible to the existing structure, so that the extensions appear to be both natural and minimal. This draft is being actively debated and revised in hopes that a final draft can be agreed upon next year. This intensive effort has been driven by the immediate need for communication amongst multiple software packages and online resources. Early adopters of the prototype magCIF format in 2014 include FullProf, JANA, the Bilbao Crystallographic Server, and the ISOTROPY suite.
Eight commission members and consultants conducted a two-hour internet-video meeting on 11 February 2014. Plans and preparations for the sponsorship/support of several upcoming meetings were determined. But most of the time was dedicated to detailed discussions of which coordinate systems, settings, symmetry operations, and fundamental description types to support in the new magCIF format. The minutes of this meeting were influential in guiding the development of a prototype magCIF tag set.
At the IUCr Congress in Montreal, ten members and consultants of the commission met in person on 9th August from 10:00-16:00 to conduct business. Wieslawa Sikora was appointed as Secretary of the commission. Danny Litvin will serve as our liaison to the Commission for Nomenclature. Maria-Teresa Fernandez-Diaz will continue to be our liason to the Commission on Neutron Scattering, Taku Sato will manage the commission web resources, and Alexander Pirogov will lead the effort to contribute entries relevant to magnetic structure to the IUCr’s Online Dictionary of Crystallography. Annalisa Guerri (U. Florence, Italy) visited the meeting to assist with our plans for an International School of Crystallography on the topic of Magnetic Crystallography in Erice in 2019. David Brown (McMaster, Canada) and James Hester (ANSTO, Australia) of COMCIFs joined the meeting for an extended discussion of the development of the new magCIF dictionary. Most of the meeting was devoted to debating these technical details, and also to plans for sponsoring and otherwise supporting upcoming meetings and microsymposia.
Manuel Perez-Mato and his colleagues at UPV/EHU in Bilbao have constructed and released a substantial collection of over 200 commensurate and incommensurate magnetic structures via the new MAGNDATA utility of the Bilbao Crystallographic Server. These structures have been extracted from both new and old scientific literature, and from the book “Magnetic structures determined by neutron diffraction” by Andrzej Oles, and also the structure collection of Wieslawa Sikora. We note the recent passing (18 January 2014) of Professor Oles with sadness. Due to significant variations in the presentation styles and standards of different research communities, the extraction and modern presentation of each structure is a minor research project. For each structure in the collection, the server provides a magCIF data file and visualization output for Jmol and Vesta.
The extensive efforts of our commission members in planning, organizing, advertising, attending and presenting at the 2014 IUCr Congress in Montreal made it a hugely-successful venue for magnetic-structure community. The scientific program included 14 directly-relevant keynote addresses and microsymposia (https://magcryst.org/meetings/iucr-congress-2014/), 8 of which were co-sponsored by our commission, and nearly all of which were supported in some way (e.g. organizer, chair, presenter, etc.) by commission members. These sessions were well attended (completely full in some cases), and the presentation quality was generally very high.
To celebrate the International Year of Crystallography, the commission conducted a three-day workshop on “The Role of Magnetic Symmetry in the Description & Determination of Magnetic Structures” (https://magcryst.org/meetings/cmsworkshop2014) on 14-16 August 2014 at the Brockhouse Institute for Materials Research at McMaster University, which is located in the city of Hamilton, Canada. This satellite meeting of the 2014 IUCr Congress was filled to capacity and had truly global reach, with 46 participants (including 8 presenters) from 29 institutions in 15 countries and 6 continents (Argentina, Australia, Belgium, Canada, Czech Republic, France, Germany, India, Norway, South Korea, Spain, Sweden, Switzerland, UK, USA). The workshop combined the practical aspects of magnetic structural analysis (e.g. analytical software tools and neutron scattering instruments) with the theoretical foundations of magnetic crystallography (e.g. magnetic symmetry groups, tensor properties, and matrix representations). Hands-on tutorials emphasized new magnetic-structure capabilities of the JANA, FullProf, TOPAS, Bilbao Crystallographic Server, and ISOTROPY Suite tools and resources. Lectures demonstrated the application of these novel capabilities to a variety of interesting structures. One common theme throughout the workshop was the use of the new magCIF format for the unambiguous description of a magnetic-structure.
In addition to promoting the 2014 IUCr Congress in Montreal and the satellite workshop in Hamilton, the commission’s new website at https://magcryst.org was used to promote meetings that give attention to high-quality magnetic-structure research. At many of these events, our commission members gave featured presentations, developed workshop components, organized or hosted workshops and microsymposia, and presented lecture courses. Highlights include the following:
- 20th ad hoc JANA2006 Workshop on Magnetic Structures, Prague, Czech Republic, 16-17 Jan 2014 (Vaclav Petricek).
- 17th International Seminar on Neutron Scattering Investigation in Condensed Matter, at Faculty of Physics, Adam Mickiewicz University, Poznan, 21-23 May, 2014 (Wieslawa Sikora).
- Magnetic Diffraction from Single Crystals at the ESS, Paris, France, 26-27 May (Juan Rodriguez-Carvajal)
- American Crystallographic Association meeting, MS 2.1.5, Albuquerque, USA, 24-28 May (Branton Campbell)
- Workshop on Magnetic Structure Determination from Neutron Diffraction Data, Knoxville TN, USA, 5-8 Jun (Juan Rodriguez Carvajal)
- Lecture course on “Determination of magnetic structure from neutron diffraction experiment” for young scientists, Korea Atomic Energy Research, Daejon, Korea, August 2014 (Alexander Pirogov)
- 23rd IUCr Congress, Montreal, Canada, (KN7, KN13, KN34, MS08, MS18, MS26, MS33, MS41, MS81, MS90, MS98, MS105), 5-12 Aug 2014 (all commission members)
- CMS Workshop on Magnetic Structures, McMaster U, Hamilton, Canada, 14-16 Aug 2014 (all commission members)
- Lecture and practical workshop on “Neutron Diffraction and Magnetic Structures”, Thematic School on Crystallography and Neutrons, French Society of Neutron Scattering, Oléron, France, 21-24 Sep 2014 (Juan Rodriguez-Carvajal).
- Russian Conference on Neutron Diffraction, city?, Russia, October 2014 (Alexander Pirogov)
- Lecture course on “Magnetic neutron diffraction”, Ural Federal University, Ekaterinburg, Russia, Nov-Dec 2014 (Alexander Pirogov)
- 25th ad hoc JANA2006 Workshop on Magnetic Structures, Prague, Czech Republic, 1-2 Dec 2014 (Vaclav Petricek, Branton Campbell)
Branton J. Campbell