Abstract
Within the first principles approach implemented in the VASP package, a correlation between magnetic, electronic, polarization, and optical properties, on the one hand, and the structural ordering of cations, on the other hand, is investigated in double perovskites LaPbTSbO6 (T = Fe, Co, Ni). Two types of cation ordering are considered: simultaneous layered (LL) and checkerboard (RR) ordering of both cations. These two types of ordering are chosen due to their significance; namely, the ordering RR is one of the most implementable types of cation ordering in double perovskites, and compounds with layered ordering can be considered as a heterostructure consisting of periodically alternating metal–nonmagnetic metal layers, which is of interest for experimental synthesis and investigation. It is found that the type of cation ordering in compounds with T = Fe and Ni radically changes the magnetic and/or electronic properties of the compound. Moreover, it is found that low-symmetry stable phases are polar for both types of cation ordering, and the values of spontaneous polarization are evaluated.
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Original Russian Text © V.S. Zhandun, V.I. Zinenko, 2017, published in Zhurnal Eksperimental’noi i Teoreticheskoi Fiziki, 2017, Vol. 152, No. 6, pp. 1309–1320.
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Zhandun, V.S., Zinenko, V.I. First Principles Investigation of the Magnetic, Magnetoelectric, and Optical Properties of Double Perovskites Containing Ions of Transition Metals LaPbTSbO6 (T = Fe, Co, Ni). J. Exp. Theor. Phys. 125, 1116–1126 (2017). https://doi.org/10.1134/S106377611712010X
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DOI: https://doi.org/10.1134/S106377611712010X