Тип публикации: статья из журнала
Год издания: 2022
Идентификатор DOI: 10.3390/ma15134583
Ключевые слова: band structure, dft, ferrimagnet, ferromagnet, iron selenide, magnetic moment, pressure
Аннотация: Electronic structure and magnetic properties of Fe3Se4 are calculated using the density functional approach. Due to the metallic properties, magnetic moments of the iron atoms in two nonequivalent positions in the unit cell are different from ionic values for Fe3+ and Fe2+ and are equal to M1 = 2.071µB and M2 = −2.042µB, making theПоказать полностьюsystem ferrimagnetic. The total magnetic moment for the unit cell is 2.135µB. Under isotropic compression, the total magnetic moment decreases non-monotonically and correlates with the non-monotonic dependence of the density of states at the Fermi level N(EF). For 7% compression, the magnetic order changes from the ferrimagnetic to the ferromagnetic. At 14% compression, the magnetic order disappears and the total magnetic moment becomes zero, leaving the system in a paramagnetic state. This compression corresponds to the pressure of 114 GPa. The magnetic ordering changes faster upon application of an isotropic external pressure due to the sizeable anisotropy of the chemical bondings in Fe3Se4. The ferrimagnetic and paramagnetic states occur under pressures of 5.0 and 8.0 GPa, respectively. The system remains in the metallic state for all values of compression. © 2022 by the authors. Licensee MDPI, Basel, Switzerland.
Журнал: Materials
Выпуск журнала: Vol. 15, Is. 13
Номера страниц: 4583
ISSN журнала: 19961944