The site-symmetry induced representations of layer groups on the Bilbao Crystallographic Server

Gemma de la Flor; Danel Orobengoa; Robert A Evarestov; Yuri E Kitaev; Emre Tasci; Mois I Aroyo

doi:10.1107/S1600576719011725

The site-symmetry induced representations of layer groups on the Bilbao Crystallographic Server

J Appl Crystallogr. 2019 Oct 4;52(Pt 5):1214-1221. doi: 10.1107/S1600576719011725. eCollection 2019 Oct 1.

Authors

Gemma de la Flor^{1

2}, Danel Orobengoa², Robert A Evarestov³, Yuri E Kitaev⁴, Emre Tasci⁵, Mois I Aroyo²

Affiliations

¹ Karlsruhe Institute of Technology, Institute of Applied Geosciences, Karlsruhe, Germany.
² Departamento de Física de la Materia Condensada, Facultad de Ciencia y Tecnología, Universidad del País Vasco (UPV/EHU), Bilbao, Spain.
³ Institute of Chemistry, Saint Petersburg State University, Saint Petersburg, Russian Federation.
⁴ Ioffe Institute, Saint Petersburg, Russian Federation.
⁵ Department of Physics Engineering, Hacettepe University, Ankara, Turkey.

Abstract

The section of the Bilbao Crystallographic Server (http://www.cryst.ehu.es) dedicated to subperiodic groups includes a new tool called LSITESYM for the study of materials with layer and multilayer symmetry. This new program, based on the site-symmetry approach, establishes the symmetry relations between localized and extended crystal states using representations of layer groups. The efficiency and utility of the program LSITESYM is demonstrated by illustrative examples, which include the analysis of phonon symmetry in Aurivillius compounds and in van der Waals layered crystals MoS₂ and WS₂.

Keywords: Bilbao Crystallographic Server; LSITESYM; layer groups; site-symmetry method.

Grants and funding

This work was funded by Basque Government post-doctoral fellowship grant POS_2015_1_0025. Ministerio de Ciencia y Tecnología grant MAT2012-34740. The Government of the Basque Country grant IT779-13.