Double crystallographic groups and their representations on the Bilbao Crystallographic Server

Elcoro L, Bradlyn B, Wang Z, Vergniory MG, Cano J, Felser C, Bernevig BA, Orobengoa D, De La Flor G, Aroyo MI (2017)

Publication Type: Journal article

Publication year: 2017

Journal

Journal of Applied Crystallography International Union of Crystallography

Book Volume: 50

Pages Range: 1457-1477

Journal Issue: 5

DOI: 10.1107/S1600576717011712

Abstract

A new section of databases and programs devoted to double crystallographic groups (point and space groups) has been implemented in the Bilbao Crystallographic Server (http://www.cryst.ehu.es). The double crystallographic groups are required in the study of physical systems whose Hamiltonian includes spin-dependent terms. In the symmetry analysis of such systems, instead of the irreducible representations of the space groups, it is necessary to consider the single-and double-valued irreducible representations of the double space groups. The new section includes databases of symmetry operations (DGENPOS) and of irreducible representations of the double (point and space) groups (REPRESENTATIONS DPG and REPRESENTATIONS DSG). The tool DCOMPREL provides compatibility relations between the irreducible representations of double space groups at different k vectors of the Brillouin zone when there is a group-subgroup relation between the corresponding little groups. The program DSITESYM implements the so-called site-symmetry approach, which establishes symmetry relations between localized and extended crystal states, using representations of the double groups. As an application of this approach, the program BANDREP calculates the band representations and the elementary band representations induced from any Wyckoff position of any of the 230 double space groups, giving information about the properties of these bands. Recently, the results of BANDREP have been extensively applied in the description of and the search for topological insulators.A new section of computer tools devoted to the double crystallographic groups has been implemented in the Bilbao Crystallographic Server (http://www.cryst.ehu.es). The section includes databases of symmetry operations and irreducible representations of the double point and space groups and programs that compute the compatibility relations, generate relevant information related to the site-symmetry approach, and calculate band representations and elementary band representations induced from any Wyckoff position of any double space group.

Involved external institutions

Princeton University US United States (USA) (US) University of Basque Country / Universidad del Pais Vasco (UPV) / Euskal Herriko Unibersitatea (EHU) ES Spain (ES) Max-Planck-Institut für Chemische Physik fester Stoffe (MPI CPfS) / Max Planck Institute for Chemical Physics of Solids DE Germany (DE)

How to cite

APA:

Elcoro, L., Bradlyn, B., Wang, Z., Vergniory, M.G., Cano, J., Felser, C.,... Aroyo, M.I. (2017). Double crystallographic groups and their representations on the Bilbao Crystallographic Server. Journal of Applied Crystallography, 50(5), 1457-1477. https://doi.org/10.1107/S1600576717011712

MLA:

Elcoro, Luis, et al. "Double crystallographic groups and their representations on the Bilbao Crystallographic Server." Journal of Applied Crystallography 50.5 (2017): 1457-1477.

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