Algorithm for spin symmetry operation search

Author:

Shinohara KoheiORCID,Togo Atsushi,Watanabe Hikaru,Nomoto TakuyaORCID,Tanaka IsaoORCID,Arita RyotaroORCID

Abstract

A spin space group provides a suitable way of fully exploiting the symmetry of a spin arrangement with a negligible spin–orbit coupling. There has been a growing interest in applying spin symmetry analysis with the spin space group in the field of magnetism. However, there is no established algorithm to search for spin symmetry operations of the spin space group. This paper presents an exhaustive algorithm for determining the spin symmetry operations of commensurate spin arrangements. The present algorithm searches for spin symmetry operations from the symmetry operations of a corresponding nonmagnetic crystal structure and determines their spin-rotation parts by solving a Procrustes problem. An implementation is distributed under a permissive free software license in spinspg Version 0.1.1, available at https://github.com/spglib/spinspg.

Funder

Japan Society for the Promotion of Science

Publisher

International Union of Crystallography (IUCr)

Subject

Inorganic Chemistry,Physical and Theoretical Chemistry,Condensed Matter Physics,General Materials Science,Biochemistry,Structural Biology

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