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Unraveling the effect of B-site antisite defects on the electronic and magnetic properties in quadruple perovskite CaCu3Fe2Nb2O12

Abstract

The atomic-scale degree of B/B' alternate cationic order is known to significantly influence the macroscopic properties of quadruple perovskite AA'3B2B'2O12, however, the nature of such disorder has rarely been critically studied. Here, the effect of B-site cationic arrangement on the electronic and magnetic properties of quadruple perovskite CaCu3Fe2Nb2O12 has been systemically investigated by using first-principles calculations. The results demonstrate the B-site ordered CaCu3Fe2Nb2O12 is a ferrimagnetic insulator with antiferromagnetic coupling between the A′-site Cu and B-site Fe. The calculated total magnetic moment is 7.00 μB f.u.-1, which is apparently larger than the experimentally measured saturated magnetization because of different degree of B-site disorder. Further electronic structures illustrate the magnetic moments sharply decrease with B-site antisite defects, i.e., the total magnetic moments obviously reduce with increasing of B-site Fe/Nb disorder and ultimately none magnetism. Interesting, B-site antisite defects not only introduce the Fe−Fe antiferromagnetic coupling, but also induce Cu spins antiferromagnetic arrangement in totally disordered structure. Cu-Fe and Fe-Fe magnetic coupling competition is coupled with antisite defects, and finally Fe-Fe antiferromagnetic coupling turns into the dominating spin coupling in disordered CaCu3Fe2Nb2O12. Moreover, the B-site antisite defects do not alter its insulator nature in spite of the significantly narrowed band gap. Our study opens up a novel avenue to straightforward understanding the effect of cationic ordering on electronic and magnetic properties in quadruple perovskite and offers an additional opportunity for tailoring their characteristics.

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Publication details

The article was received on 14 Oct 2018, accepted on 07 Jan 2019 and first published on 08 Jan 2019


Article type: Paper
DOI: 10.1039/C8CP06395H
Citation: Phys. Chem. Chem. Phys., 2019, Accepted Manuscript
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    Unraveling the effect of B-site antisite defects on the electronic and magnetic properties in quadruple perovskite CaCu3Fe2Nb2O12

    H. Li, Q. Zhang, Z. Zhu, Z. Ge, C. Li, J. Meng and Y. Tian, Phys. Chem. Chem. Phys., 2019, Accepted Manuscript , DOI: 10.1039/C8CP06395H

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