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Algorithm for spin symmetry operation search.

Kohei Shinohara1, Atsushi Togo2, Hikaru Watanabe3

  • 1Department of Materials Science and Engineering, Kyoto University, Sakyo, Kyoto 606-8501, Japan.

Acta Crystallographica. Section A, Foundations and Advances
|November 23, 2023
PubMed
Summary
This summary is machine-generated.

This study introduces an algorithm to find spin symmetry operations for magnetic materials. This enables a full exploitation of spin symmetry in magnetism research.

Keywords:
Hermite normal formsProcrustes problemsspin arrangementsspin space groupsspin symmetry operations

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Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Crystallography

Background:

  • Spin space groups are crucial for analyzing spin arrangements in materials with weak spin-orbit coupling.
  • There is increasing interest in applying spin symmetry analysis in magnetism.
  • A lack of established algorithms hinders the practical application of spin space groups.

Purpose of the Study:

  • To develop an exhaustive algorithm for determining spin symmetry operations.
  • To enable the full exploitation of symmetry in commensurate spin arrangements.
  • To provide a computational tool for magnetism research.

Main Methods:

  • The algorithm identifies spin symmetry operations from the symmetry operations of the nonmagnetic crystal structure.
  • It determines the spin-rotation parts by solving a Procrustes problem.
  • An implementation is provided as free software (spinspg).

Main Results:

  • An exhaustive algorithm for finding spin symmetry operations of commensurate spin arrangements is presented.
  • The method effectively leverages existing crystallographic symmetry information.
  • A software implementation (spinspg) is made available.

Conclusions:

  • The developed algorithm provides a systematic approach to spin symmetry analysis.
  • This facilitates the study of magnetic materials by fully utilizing their symmetries.
  • The open-source implementation promotes wider adoption and research in the field.