Abstract
The electronic structure of compounds from the family of Aurivillius phases of the general formula Bi2O2[An−1BnO3n+1], where n is the number of perovskite layers, was calculated by the ab initio LMTO-ASA method. For compounds with B=Nb, Ti; A=Ca, Sr, Ba, Bi, and n=1, 2, variations of the electronic structure and properties depending on the number of perovskite units and on the varieties of A and B cations were studied. Effects of vacancy formation in the Bi2O2 layers and metal-oxygen planes are considered. The instability of Bi2NbO6 is explained, and favorable positions for oxygen replacement by fluorine are found. The possibility of superconductivity in these compounds is considered.
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Additional information
Institute of Solid State Chemistry, Ural Branch, Russian Academy of Sciences. Translated fromZhurnal Struktumoi Khimii, Vol. 37, No. 3, pp. 471–478, May–June, 1996.
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Medvedeva, N.I., Gubanov, V.A. Electronic structure and properties of aurivillius phases. J Struct Chem 37, 409–416 (1996). https://doi.org/10.1007/BF02578593
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DOI: https://doi.org/10.1007/BF02578593