Тип публикации: статья из журнала
Год издания: 2022
Идентификатор DOI: 10.1016/j.jmmm.2022.169860
Ключевые слова: MAX phases, First-principle calculations, doping, magnetic properties, ferromagnetism, Monte-Carlo simulations
Аннотация: The magnetic properties of ordered and disordered MAX-phase Mn2-xFe2xGaC and Mn2Ga1-xFexC (x = 12.5, 25, and 50 at.%) have been studied within DFT-GGA. The investigation of phase stability of M2AX phases is performed by comparing the total energy of MAX phases to that of the set of competitive phases for calculation of the phase foПоказать полностьюrmation enthalpy. At the small concentration of Fe atoms (x = 12.5 %) compound remains stable. We have found that introducing Fe atom at A-site leads to the forming of ferromagnetic phase with large magnetic moments on magnetic atoms and magnetization. Through detailed group-theoretical analysis we have obtained that only ferromagnetic ordering is possible when Fe atom ordering over Ga sites. The study of exchange constants shows that the out-of-plane Fe-Mn exchange gives the main contribution in appearance of ferromagnetic phase. The temperature dependences of magnetization reveal the increase of Curie temperature in Mn2GaC with Fe atom incorporated into Ga-site.??
Журнал: Journal of Magnetism and Magnetic Materials
Выпуск журнала: Т. 563
Номера страниц: 169860
ISSN журнала: 03048853
Издатель: Elsevier Science Publishing Company, Inc.