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.

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

UR - http://www.scopus.com/inward/record.url?scp=85067259444&partnerID=8YFLogxK

U2 - 10.1080/10584587.2019.1591975

DO - 10.1080/10584587.2019.1591975

M3 - Article

AN - SCOPUS:85067259444

VL - 196

SP - 1

EP - 6

JO - Integrated Ferroelectrics

JF - Integrated Ferroelectrics

SN - 1058-4587

IS - 1

ER -