MaThCryst forthcoming activities


Shanghai International Crystallographic School, June 2017, Shanghai (China)


Sixth training course on symmetry and group theory, August 2017, Tsukuba (Japan)


IUCr 2017 Satellite, September 2017, Rourkela, (India)


International Autumn School on Fundamental and Electron Crystallography (IASFEC), October 2017, Sofia, (Bulgaria)





MaThCryst recent activities

Second Workshop on Mathematical Crystallography, May 2017, Manila (Philippines)


Fifth training course on symmetry and group theory, March 2017, Tsukuba (Japan)


Fifth MaThCryst School in Latin America, October 2016, Havana (Cuba)


AIC School 2016, 7-11 September 2016, Rimini, (Italy)


First advanced training course on symmetry and group theory, August 2016, Tsukuba (Japan)


International Scientific School 'Combined topological and DFT methods for prediction of new materials II', July 2016, Samara (Russia)


International School on Fundamental Crystallography with applications to Electron Crystallography, June - July 2016, Antwerp (Belgium)


SIAM conference on mathematical aspects of Material Science, May 2016, Philadelphia (USA)


More...


Shanghai International Crystallographic School

International Center for Quantum and Molecular Structures

Shanghai University, Shanghai, China, 11-17 June 2017

SCIENTIFIC PROGRAM

Lectures:

Mois I. Aroyo (MIA) (Condensed Matter Physics Department, University of the Basque Country, UPV/EHU, Apto. 644, 48080 Bilbao, Spain)
Luis Elcoro (LE) (Condensed Matter Physics Department, University of the Basque Country, UPV/EHU, Apto. 644, 48080 Bilbao, Spain)
Massimo Nespolo (MN) (CRM2 UMR – CNRS 7036, Université de Lorraine, Faculté des Sciences et Technologies, BP 70239, F54506 Vandoeuvre-lès-Nancy cedex France)
Alessandro Stroppa (AS) (CNR-SPIN, c/o Universita degli Studi dell’Aquila, Via Vetoio 10, I-67010 Coppito (L’Aquila), Italy)-AS
Jorge Iniguez (JI) (Luxembourg Institute of Science & Technology - LIST5, avenue des Hauts-Fourneaux L-4362 Esch-sur-Alzette) (to be confirmed)

Timetable:

Morning session (4 hours):
Lectures 8:30 - 10:30 11:00 - 13:00
Coffee break: 10:30 - 11:00
Lunch: 12:30 - 14:30
Afternoon session (4 hours):
Lectures: 14:30 - 16:30 17:00 - 19:00
Coffee break: 16:30 - 17:00
Dinner: 19:00 - 20:30
Evening session (optional): 20:30 - 21:15
10 June 2017: afternoon
15:30 - 19:00 Arrival and registration of the participants
19:00 - 20:30 Welcome Reception
Pre-school Day (11 June 2017): morning session (MIA)
8:30 – 10:30 (MIA)Revision 1: Matrix calculus applied to crystallography.
Isometries and crystallographic symmetry operations. Crystallographic point and space-group symmetry operations. Matrix-column presentation of symmetry operations. Symmetry elements: geometric elements and element sets.
11:00 – 13:00 (MN)Revision 2:Crystallographic point groups
Basic properties of groups (group axioms, order, multiplication tables, etc.). Subgroups, index, coset decompositions, Lagrange theorem. Concept of isomorphism and homomorphism. Group actions: conjugation and normalizers.
Pre-school Day (11 June 2017): afternoon session
14:30 - 15:30 (MN)Revision 2:Crystallographic point groups (cont)
Wyckoff positions for point groups. Overview of crystallographic point groups and their Hermann-Mauguin symbols.
15:30 – 16:30 (MIA)Revision 3: Representations of point groups
Representations of crystallographic groups: definition and basic properties. Irreducible and reducible representations.
17:00 – 19:00 (MIA)Revision 3: Representations of point groups (cont)
Subduced and induced representations. Direct product representations. Database of Bilbao Crystallographic Server on point-group representations.
1st Day (12 June 2017): morning session
8:30 - 8:45 Opening of the school
8:45 – 10:30 (MN) Space groups - general introduction:
Periodic structure of the crystalline matter: lattices and their basic properties. Structure of space groups: point groups of space groups. Coset decomposition of the space group with respect to its translation subgroup. Symmorphic and non-symmorphic space groups.
Poster contributions-discussion during the coffee break
11:00 – 12:00 (MN) Space groups - general introduction (cont.)
Classification of space groups
12:00 - 13:00 (MN) Space groups and their descriptions:
Symbols of space groups.
1st Day (12 June 2017): afternoon session
14:30 – 16:30 (MN)Space groups and their descriptions (cont.):
Description of space-group symmetry operations. Space-group diagrams. General and special positions, site-symmetry groups, crystallographic orbits.
Poster contributions-discussion during the coffee break
17:00 – 19:00 (MIA)Representations of space groups:.
Representations of the translation group. Symmetry in reciprocal space: Brillouin zones and wave-vector symmetry types. Irreducible representations of space groups and their construction. Subduced and direct-product representations of space groups.
Brillouin-zone database of Bilbao Crystallographic Server. Basic computer tools for space-group representations.
Evening session(optional)
Discussions, questions and comments on the lecture and exercise material of the day
2nd Day(13 June 2017): morning session:
8:15 - 9:45 (MN)Transformations of the coordinate systems: change of origin and orientation. Conventional and non-conventional descriptions of space groups; ITA-settings.
9:45 - 10:30 (MIA) Group-subgroup relations between space groups:
Subgroups of space groups: types of subgroups of space groups; Hermann theorem; maximal subgroups; series of isomorphic subgroups. Coset decomposition. Relations of Wyckoff positions for a group-subgroup pair. Supergroups of space groups.
Poster contributions-discussion during the coffee break
11:00 – 13:00 (MIA)Group-subgroup relations between space groups (cont.)
13:00 – 14:00 (MIA) Computer databases and access tools to crystallographic symmetry data for space groups. Maximal subgroups data and related computer application in the Bilbao Crystallographic Server.
2nd Day (13 June 2017):: afternoon session
14:30 – 19:00 Excursion in Shanghai
19:30 - 22:00 Dinner in the town
3rd Day (14 June 2017): morning session
8:30 – 10:30 (MIA) Crystal-structure tools of the Bilbao Crystallographic Server
Crystal-structure descriptions. Descriptions of crystal structures with respect to different ITA settings of the space groups (the program SETSTRU). Equivalent crystal structure descriptions (the programs EQUIVSTRU and COMPSTRU). Crystal-structure descriptions compatible with symmetry reduction (the program TRANSTRU).
11:00 – 12:00 (MIA) Crystal-structure relationships. Family trees (Baernighausen trees) of crystal structures: aristotype (basic) and hettotypes (derivative) structures (the program STRUCTURE RELATIONS).
12:00 - 13:00 (MIA) Structural pseudosymmetry. Pseudosymmetry search for new ferroics. Application in structural phase transitions (the program PSEUDO).
3rd Day (14 June 2017): afternoon session
14:30 – 19:00 (LE) Group-subgroup relations of space groups and their applications to phase transitions (k-SUBGROUPS, AMPLIMODES).
Evening session(optional)
Discussions, questions and comments on the lecture and exercise material of the day
4th Day (15 June 2017): morning session: (LE)
8:30 – 10:30 Magnetic symmetry. Magnetic point operations and point groups, connection to magnetic tensor properties. Magnetic space groups and their presentation in D. Litvin's tables. OG and BNS settings of type-IV magnetic space groups
11:00 -13:00 Representation analysis vs magnetic symmetry description of magnetic structures
4th Day (15 June 2017): afternoon session (LE)
14:30 – 16:30 Magnetic and its applications in the Bilbao Crystallographic Server. Magnetic point and magnetic space groups. General and special Wyckoff positions. Magnetic symmetry material tensors. Extinction rules for magnetic space groups. Maximal magnetic space groups for a given a propagation vector and resulting magnetic structural models.
17:00 – 18:00 Database of magnetic structures on the Bilbao Crystallographic Server.
Evening session(optional)
Discussions, questions and comments on the lecture and exercise material of the day
5th Day (16 June 2017): morning session: DFT1 (AS)
8:30 – 10:30 Ferroelectric polarization in solids: from inorganic to hybrid organic-inorganic materials. Mechanisms and microscopic origins.
11:00 -13:00 BCS and DFT calculations: Pseudosymmetry/Amplimodes and analysis of electric polarizaztion using DFT.
5th Day (16 June 2017): afternoon session: DFT1 (AS)
14:30 – 16:30 Computer laboratory: how to find a reference structure, path between refence and polar structure; polarization estimate;
14:30 – 16:30 When BCS fails for organic structures: tricks and suggestions;
18:00 – 21:00: Oral presentation of the poster contributions by the participants (with bouffet and beer)
6th Day (17 June 2017): morning session: DFT2 (JI)
8:30 - 10:30 Phonons in solids: theory and DFT approaches;
11:00 -13:00 Computer laboratory: BCS at play in phonons calculations.
6th Day (17June 2017)::afternoon session: DFT2 (JI)
14:30 - 16:30: DFT and magnetic materials.
17:00 - 19:00: Computer laboratory: DFT simulations and BCS analysis of magnetic symmetry.
19:00 – 18:15 Final farewell remarks: end of the school

Local website

Detailed information about registration and accommodation is available at the local website.


The Organizers of the Shanghai Crystallographic School will observed the basic policy of non-discrimination and affirms the right and freedom of scientists to associate in international scientific activity without regard to such factors as citizenship, religion, creed, political stance, ethnic origin, race, colour, language, age or sex, in accordance with the Statutes of the International Council for Science. At this school no barrier will exist which would prevent the participation of bona fide scientists.