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.

Original languageEnglish
Pages (from-to)1-6
Number of pages6
JournalIntegrated Ferroelectrics
Volume196
Issue number1
DOIs
Publication statusPublished - 12 Feb 2019

Fingerprint

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

Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Control and Systems Engineering
  • Ceramics and Composites
  • Condensed Matter Physics
  • Electrical and Electronic Engineering
  • Materials Chemistry

Cite this

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title = "Magnetic properties of solid solutions LaGaxFe1-xO3 and LaAlxFe1-xO3: first-principles study",
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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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

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AB - 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.

KW - hybrid DFT calculations

KW - Ising model

KW - solid solutions

KW - symmetry-independent classes

KW - temperature dependence of magnetic moment

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DO - 10.1080/10584587.2019.1591975

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JO - Integrated Ferroelectrics

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SN - 1058-4587

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