Magnetic properties of solid solutions LaGaxFe1-xO3 and LaAlxFe1-xO3: first-principles study

Результат исследований: Научные публикации в периодических изданияхстатья

Выдержка

We used hybrid density functional theory to investigate 50% cubic solid solutions based on Fe-doped LaGaO3 and LaAlO3. The supercell composed of 8 primitive cells was used. All the possible configurations of the solid solutions considering specific magnetic ordering were split into Symmetry Independent Classes (SICs). Optimized geometry, energy and electron properties were calculated for one representative structure of each class. Magnetic coupling constants were obtained using Ising model. Estimated temperature dependences of the magnetic moment demonstrated qualitatively differences for considered solid solutions.

Язык оригиналаанглийский
Страницы (с-по)1-6
Число страниц6
ЖурналIntegrated Ferroelectrics
Том196
Номер выпуска1
DOI
СостояниеОпубликовано - 12 фев 2019

Отпечаток

Solid solutions
Magnetic properties
solid solutions
magnetic properties
Magnetic couplings
Ising model
Magnetic moments
Density functional theory
Magnetization
magnetic moments
density functional theory
temperature dependence
Geometry
Electrons
symmetry
geometry
configurations
cells
electrons
Temperature

Предметные области Scopus

  • Электроника, оптика и магнитные материалы
  • Системотехника
  • Керамика и композитные материалы
  • Физика конденсатов
  • Электротехника и электроника
  • Химия материалов

Цитировать

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abstract = "We used hybrid density functional theory to investigate 50{\%} cubic solid solutions based on Fe-doped LaGaO3 and LaAlO3. The supercell composed of 8 primitive cells was used. All the possible configurations of the solid solutions considering specific magnetic ordering were split into Symmetry Independent Classes (SICs). Optimized geometry, energy and electron properties were calculated for one representative structure of each class. Magnetic coupling constants were obtained using Ising model. Estimated temperature dependences of the magnetic moment demonstrated qualitatively differences for considered solid solutions.",
keywords = "hybrid DFT calculations, Ising model, solid solutions, symmetry-independent classes, temperature dependence of magnetic moment",
author = "Mariia Sapova and Andrei Bandura and Robert Evarestov and Dmitry Korolev and Natalia Chezhina",
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Magnetic properties of solid solutions LaGaxFe1-xO3 and LaAlxFe1-xO3 : first-principles study. / Sapova, Mariia; Bandura, Andrei; Evarestov, Robert; Korolev, Dmitry; Chezhina, Natalia.

В: Integrated Ferroelectrics, Том 196, № 1, 12.02.2019, стр. 1-6.

Результат исследований: Научные публикации в периодических изданияхстатья

TY - JOUR

T1 - Magnetic properties of solid solutions LaGaxFe1-xO3 and LaAlxFe1-xO3

T2 - first-principles study

AU - Sapova, Mariia

AU - Bandura, Andrei

AU - Evarestov, Robert

AU - Korolev, Dmitry

AU - Chezhina, Natalia

PY - 2019/2/12

Y1 - 2019/2/12

N2 - We used hybrid density functional theory to investigate 50% cubic solid solutions based on Fe-doped LaGaO3 and LaAlO3. The supercell composed of 8 primitive cells was used. All the possible configurations of the solid solutions considering specific magnetic ordering were split into Symmetry Independent Classes (SICs). Optimized geometry, energy and electron properties were calculated for one representative structure of each class. Magnetic coupling constants were obtained using Ising model. Estimated temperature dependences of the magnetic moment demonstrated qualitatively differences for considered solid solutions.

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KW - hybrid DFT calculations

KW - Ising model

KW - solid solutions

KW - symmetry-independent classes

KW - temperature dependence of magnetic moment

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