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  Double crystallographic groups and their representations on the Bilbao Crystallographic Server

Elcoro, L., Bradlyn, B., Wang, Z., Vergniory, M., Cano, J., Felser, C., et al. (2017). Double crystallographic groups and their representations on the Bilbao Crystallographic Server. Journal of Applied Crystallography, 50, 1457-1477.

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Item Permalink: https://hdl.handle.net/21.11116/0000-000E-D366-1 Version Permalink: https://hdl.handle.net/21.11116/0000-000E-D367-0
Genre: Journal Article

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 Creators:
Elcoro, L., Author
Bradlyn, B., Author
Wang, Z., Author
Vergniory, M.1, Author
Cano, J., Author
Felser, C., Author
Bernevig, B., Author
Orobengoa, D., Author
de la Flor, G., Author
Aroyo, M., Author
Affiliations:
1Max Planck Society, ou_persistent13              

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Free keywords: double crystallographic groups; single-valued and double-valued irreducible representations; band representations; Bilbao Crystallographic Server; computer programs
 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.

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Language(s): eng - English
 Dates: 2017
 Publication Status: Issued
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: eDoc: 735067
ISI: 000412088300021
 Degree: -

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Title: Journal of Applied Crystallography
Source Genre: Journal
 Creator(s):
Affiliations:
Publ. Info: CHESTER : INT UNION CRYSTALLOGRAPHY
Pages: 5 Volume / Issue: 50 Sequence Number: - Start / End Page: 1457 - 1477 Identifier: ISSN: 1600-5767