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Electronic structure and magnetic properties of an iron‐ and tantalum‐based double perovskite
Author(s) -
He YingFang,
Shao Bin
Publication year - 2015
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201552368
Subject(s) - ferrimagnetism , magnetic moment , perovskite (structure) , materials science , ion , density functional theory , condensed matter physics , tantalum , polarization (electrochemistry) , electronic structure , magnetic structure , chemistry , crystallography , magnetization , magnetic field , computational chemistry , physics , organic chemistry , quantum mechanics , metallurgy
Based on density functional theory, the dynamic stability, electronic structure, and magnetic properties of a LiNbO 3 ‐type double perovskite (A 2 BB ′ O 6 ), Zn 2 FeTaO 6 , have been studied. Results show that the experimental structure is dynamic stabilized with a spontaneous polarization of ∼ 57 μ C cm −2 along the c ‐axis. By using GGA+ U method, the system is predicted to be a charge transfer type insulator with 4.3 μ B magnetic moment on Fe ion. The easy axis is in the ab‐plane. Calculations on exchange integrals indicate that the magnetic coupling between Fe ions of the Fe–O–Ta–O–Fe bridge is very weak. However, the AFM coupling of the Fe–O–Fe bridge is much stronger, which suggests a potential way to design magnetoelectric materials in ferrimagnetic phase with 3d and 5d ions at B‐ and B ′ ‐site in the LiNbO 3 double perovskite system.