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• W3080607883 abstract "The physical properties of the double perovskite A2BB'O6 are closely related to the B-site cationic arrangement, which directly affects the crystal morphology, magnetic coupling and electronic structure. Herein, the impact of B-site antisite defects on the magnetic and electronic properties of double perovskite Pb2FeOsO6 has been investigated using spin-polarized first-principles calculations. Our calculations demonstrate that B-site ordered Pb2FeOsO6 is a ferrimagnetic semiconductor with the saturated magnetic moment of ~2.27 μB f.u.−1, mainly generated from B-site Fe and B′-site Os antiferromagnetic coupling. With the introduction of B-site antisite defects, the crystal lattices nearly maintain the original structure of the ordered Pb2FeOsO6, although the internal atomic arrangements are reconstructed. Nevertheless, the saturated magnetic moment is sharply reduced in Fe/Os disordered configurations, which originates from the additional Os–Os and Fe–Fe antiferromagnetic coupling, and consequently induces Os–Os, Os–Fe and Fe–Fe spins interaction competition. Further electronic structure analyses indicate that the B-site antisite defects do not alter the semiconducting performance of Pb2FeOsO6. Our study sharpens the understanding of the effects of cationic ordering on the physical properties of double perovskites and provides an alternative avenue for tailoring their characteristics." @default.
• W3080607883 created "2020-09-01" @default.
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• W3080607883 date "2021-01-01" @default.
• W3080607883 modified "2023-10-15" @default.
• W3080607883 title "The impact of B-site antisite defects on the magnetic and electronic properties in double perovskite Pb2FeOsO6" @default.
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• W3080607883 doi "https://doi.org/10.1016/j.ceramint.2020.08.213" @default.
• W3080607883 hasPublicationYear "2021" @default.
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