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JANA2020 中磁结构的分析

Analysis of magnetic structures in JANA2020.

作者信息

Henriques M S, Petříček V, Goswami S, Dušek M

机构信息

Institute of Physics of the Czech Academy of Sciences, Na Slovance 2, 182 21 Prague, Czechia.

出版信息

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2024 Oct 1;80(Pt 5):409-423. doi: 10.1107/S2052520624008163. Epub 2024 Sep 19.

Abstract

JANA2020 is a program developed for the solution and refinement of regular, twinned, modulated, and composite crystal structures. In addition, JANA2020 also includes a magnetic option for solving magnetic structures from powder and single-crystal neutron diffraction data. This tool uses magnetic space and superspace symmetry to describe commensurate and incommensurate magnetic structures. The basics of the underlying formulation of magnetic structure factors and the use of magnetic symmetry for handling modulated and non-modulated magnetic structures are presented here, together with the general features of the magnetic tool. Examples of structures solved in the magnetic option of JANA2020 are given to illustrate the operation and capabilities of the program.

摘要

JANA2020是一个用于求解和精修规则、孪晶、调制和复合晶体结构的程序。此外,JANA2020还包括一个用于从粉末和单晶中子衍射数据中求解磁结构的磁性选项。该工具使用磁空间和超空间对称性来描述相称和不相称的磁结构。本文介绍了磁结构因子基本公式的基础以及使用磁对称性处理调制和非调制磁结构的方法,同时还介绍了磁性工具的一般特征。给出了在JANA2020磁性选项中求解的结构示例,以说明该程序的操作和功能。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/f202/11457105/77322172e342/b-80-00409-fig1.jpg

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