Efficient magnetic superstructure optimization with ΘΦ

Plekhanov, E.A.; Tchougréeff, A.L.

Информация о цитировании статьи получена из Web of Science, Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 12 января 2022 г.

Авторы: Plekhanov Evgeny A., Tchougréeff Andrei L.
Журнал: Computational Materials Science
Том: 188
Год издания: 2021
Издательство: Elsevier BV
Местоположение издательства: Netherlands
Номер статьи: 110140
DOI: 10.1016/j.commatsci.2020.110140
Аннотация: Simulating the incommensurate spin density waves (ISDW) states is not a simple task within the standard ab initio methods. Moreover, in the context of new material discovery, there is a need for fast and reliable tool capable to scan and optimize the total energy as a function of the pitch vector, thus allowing to automatize the search for new materials. In this paper we show how the ISDW can be efficiently obtained within the recently released program. We illustrate this on an example of the single orbital Hubbard model and of -Fe, where the ISDW emerge within the mean-field approximation and by using the twisted boundary conditions. We show the excellent agreement of the with the previously published ones and discuss possible extensions. Finally, we generalize the previously given framework for spin quantization axis rotation to the most general case of spin-dependent hopping matrix elements.
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Efficient magnetic superstructure optimization with ΘΦстатья

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