ИРЭ им. В.А. Котельникова РАН English Войти Подать статью
Журнал радиоэлектроники Электронный научный журнал · eISSN 1684-1719
2022, № 11 · СМЕЖНЫЕ ПРОБЛЕМЫ РАДИОЭЛЕКТРОНИКИ

Электронная структура и обменные взаимодействия в сплавах LaFe13-xSix

А.В. Головчан1,2, А.П. Каманцев2, В.Г. Шавров2, О.Е. Ковалев1,2, А.П. Сиваченко1,2

1 Донецкий физико-технический институт им. А.А. Галкина, Донецк, Россия
2 ИРЭ им. В.А. Котельникова РАН, Москва, Россия
Полный текст DOI: 10.30898/1684-1719.2022.11.6 УДК 538.955 EDN NJCNFX

Аннотация

В представленной работе проведен ab initio расчет электронной структуры и межатомных обменных интегралов системы LaFe13-xSix, обладающей гигантским магнитокалорическим эффектом. На основе полученных межатомных обменных интегралов в рамках классической модели Гейзенберга методом Монте-Карло выполнена оценка температурного хода намагниченности. Обнаружено, что стандартная структурная модель исследуемых сплавов, предполагающая распределение атомов Si только по вершинам правильного икосаэдра (позиции типа FeII), дает значения температуры Кюри, превышающие экспериментальные в 2-3 раза. Переход части атомов Si в центр икосаэдра (позиции FeI) приближает теоретическую температуру Кюри к экспериментальной.

  • магнитокалорический эффект
  • электронная структура
  • межатомное обменное взаимодействие
Abstract (in English)

Electronic structure and interatomic exchange interactions in LaFe13-xSix alloys

In the present work, an ab initio calculation of the electronic structure and interatomic exchange integrals of the LaFe13-xSix system, which has a giant magnetocaloric effect, has been carried out. On the basis of the obtained interatomic exchange integrals in the framework of the classical Heisenberg model, the Monte Carlo method is used to estimate the temperature dependence of the magnetization. It has been found that the standard structural model of the studied alloys, which assumes the distribution of Si atoms only over the vertices of a regular icosahedron (sites of the FeII type), gives Curie temperatures that are 2-3 times higher than the experimental ones. The transition of some Si atoms to the center of the icosahedron (FeI positions) brings the theoretical Curie temperature closer to the experimental one.

Для цитирования

Головчан А.В., Каманцев А.П., Шавров В.Г., Ковалев О.Е., Сиваченко А.П. Электронная структура и обменные взаимодействия в сплавах LaFe13-xSix // Журнал радиоэлектроники. – 2022. – № 11. https://doi.org/10.30898/1684-1719.2022.11.6

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