Algorithm for spin symmetry operation search.

IF 1.9 4区材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Acta Crystallographica Section A: Foundations and Advances Pub Date : 2024-01-01 DOI:10.1107/S2053273323009257

Kohei Shinohara, Atsushi Togo, Hikaru Watanabe, Takuya Nomoto, Isao Tanaka, Ryotaro Arita

引用次数: 0

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.

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自旋对称运算搜索算法。

自旋空间群提供了一种充分利用具有可忽略的自旋-轨道耦合的自旋排列对称性的合适方法。自旋对称性分析与自旋空间群在磁学领域的应用日益引起人们的兴趣。然而，对于自旋空间群的自旋对称操作，目前还没有成熟的搜索算法。本文给出了一种确定相称自旋排列的自旋对称操作的穷举算法。该算法从相应的非磁性晶体结构的对称操作中寻找自旋对称操作，并通过求解Procrustes问题确定其自旋-旋转部分。该实现在spinspg Version 0.1.1的宽松自由软件许可下发布，可从https://github.com/spglib/spinspg获得。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Acta Crystallographica Section A: Foundations and Advances CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY

CiteScore

2.60

自引率

11.10%

发文量

419

期刊介绍： Acta Crystallographica Section A: Foundations and Advances publishes articles reporting advances in the theory and practice of all areas of crystallography in the broadest sense. As well as traditional crystallography, this includes nanocrystals, metacrystals, amorphous materials, quasicrystals, synchrotron and XFEL studies, coherent scattering, diffraction imaging, time-resolved studies and the structure of strain and defects in materials. The journal has two parts, a rapid-publication Advances section and the traditional Foundations section. Articles for the Advances section are of particularly high value and impact. They receive expedited treatment and may be highlighted by an accompanying scientific commentary article and a press release. Further details are given in the November 2013 Editorial. The central themes of the journal are, on the one hand, experimental and theoretical studies of the properties and arrangements of atoms, ions and molecules in condensed matter, periodic, quasiperiodic or amorphous, ideal or real, and, on the other, the theoretical and experimental aspects of the various methods to determine these properties and arrangements.