MSGCorep: A package for corepresentations of magnetic space groups
نویسندگان
چکیده
Motivated by easy access to complete corepresentation (corep) data of all the 1651 magnetic space groups (MSGs) in three-dimensional space, we have developed a Mathematica package MSGCorep provide an offline database coreps and various functions manipulate them, based on our previous SpaceGroupIrep. One can use obtain elements any MSG little group, calculate multiplication group elements, small at k-point full k-star for show them user-friendly table form, decomposition direct products between two specified k-stars, determine energy bands. Both single-valued double-valued are supported. In addition, 122 point (MPGs) their also supported this package. To best knowledge, is first that able product bands general purpose. word, tool set MSGs, MPGs, coreps, it very useful study symmetries nonmagnetic materials.
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ژورنال
عنوان ژورنال: Computer Physics Communications
سال: 2023
ISSN: ['1879-2944', '0010-4655']
DOI: https://doi.org/10.1016/j.cpc.2023.108722