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
Ion Errea (IE) (Fisika Aplikatua 1 Saila, Bilboko Ingeniaritza Eskola, University of the Basque Country, (UPV/EHU) Rafael Moreno "Pitxitxi" Pasealekua 3, 48013 Bilbao, Basque Country, Spain & Donostia International Physics Center (DIPC) Manuel Lardizabal Pasealekua 4, 20018, Donostia/San Sebastian, Basque Country, Spain)
Qiang Zhu (QZ) (Department of Physics and Astronomy, High Pressure Science & Engineering Center University of Nevada at Las Vegas, Las Vegas, Nevada, 89154 USA)

Timetable:

Morning session (3.5 hours):
Lectures 8:30 - 10:30 11:00 - 12:30
Coffee break: 10:30 - 11:00
Lunch: 12:30 - 14:00
Afternoon session (4.5 hours):
Lectures: 14:00 - 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
13:00 - 19:00 Arrival and registration of the participants, LeHu Building No. 2
17:00 - 19:00 Welcome Reception, Yixin Canteen 3/F
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 – 12:30 (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
14:00 - 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.
19:00 – 20:00 Dinner, Yixin Canteen, 3/F
1st Day (12 June 2017): morning session
8:15 - 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
11:00 – 12:30 (MN) Space groups and their descriptions (cont.):
Symbols of space groups. Description of space-group symmetry operations. Space-group diagrams. General and special positions, site-symmetry groups, crystallographic orbits.
1st Day (12 June 2017): afternoon session
14:00 – 15:30 (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.
15:30 – 16:30 (MN)Space groups and their descriptions (cont.):
Classification of space groups. Symmorphic and non-symmorphic space groups.
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.
19:00 – 20:00 Banquet dinner, Yixin Canteen, 3/F
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 – 12:30 (MIA)Group-subgroup relations between space groups (cont.)
13:30 – 14:30 (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 – 19:00Excursion 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).
3rd Day (14 June 2017): afternoon session
13:30 - 14:00 (MIA) Structural pseudosymmetry. Pseudosymmetry search for new ferroics. Application in structural phase transitions (the program PSEUDO).
14:30 – 19:00 (LE) Group-subgroup relations of space groups and their applications to phase transitions (SUBGROUPS, AMPLIMODES).
19:00 – 21:00 Poster session (with buffet and drink)ICQMS Building E 1/F
Evening session(optional)
Discussions, questions and comments on the lecture and exercise material of the day
4th Day (15 June 2017): morning session: (MIA, LE)
8:30 - 9:30 (MIA) Magnetic symmetry. Magnetic point operations and point groups, connection to magnetic tensor properties.
9:30-10:30 (LE) Time-reversal symmetry. Magnetic space groups. Presentation in D. Litvin's tables. Wyckoff positions. Types of magnetic groups. BNS and OG settings in type IV magnetic space groups.
11:00 -12:00 (LE) Representations analysis vs. magnetic symmetry description of magnetic structures. Magnetic degrees of freedom.
4th Day (15 June 2017): afternoon session (LE)
14:00 -15:00 (LE) Symmetry-based computational tools for magnetic crystallography in the Bilbao Crystallographic Server. Extinction rules for magnetic space groups (MAGNEXT). Maximal magnetic space groups for a given gray group and a propagation vector (MAXMAGN). Structural models (cont)
15:00 - 17:00 Practical session: The Bilbao Crystallographic Server. MAXMAGN, k-SUBGROUPSMAG, MAGMODELIZE.Determine possible models for a given propagation vector
17:30 – 18:30 Database of magnetic structures on the Bilbao Crystallographic Server.
19:00 – 21:00 Poster session (with buffet and drink)ICQMS Building E 1/F
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 -12:30 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; calculation of electric polarization;
17:00 – 18:30 When BCS fails for organic structures: tricks and suggestions;
Evening session(optional)
6th Day (17 June 2017): morning session: DFT2 (IE)
8:30 - 10:30 Phonons in solids: theory and DFT approaches;
11:00 -12:30 Computer laboratory: BCS at play in phonons calculations.
6th Day (17June 2017)::afternoon session: DFT2 (QZ)
14:30 - 16:30: Computational Materials Design by Evolutionary Structure Prediction
17:00 - 18:00: Computer laboratory: Evolutionary Structure Prediction in practise
18:00 – 19:00 Final farewell remarks: end of the school. DinnerYixin Canteen 3/F

Photo gallery

A selection of photos is avalable at the IUCr website.

Local website

The local website is available at the following address.

The Organizers of the Shanghai Crystallographic School have 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 existed which would have prevented the participation of bona fide scientists.

Last update:
25 ^th September 2017

International Union of Crystallography Commission on Mathematical and Theoretical Crystallography