Abstract
The electronic structure of the α-Bi2O3, Β-Bi2O3, and γ-Bi2O3 phases was investigated by the ab initio self-consistent LMTO method in a tight binding approximation and by the semiempirical Hückel method. The total and partial densities of states and Mulliken overlap populations were obtained. The stability of bismuth oxide polymorphs is discussed based on the results of the total energy calculations for crystals. An analysis of chemical bonding shows that the Bi-O interaction plays the leading role. The Bi-Bi metallic bond is absent. Mechanisms of oxygen ion migration and possible stabilization of the structure of the superionic conductor δ-Bi2O3 are discussed.
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Zhukov, V.P., Zhukovskii, V.M., Zainullina, V.M. et al. Electronic structure and chemical bonding in bismuth sesquioxide polymorphs. J Struct Chem 40, 831–837 (1999). https://doi.org/10.1007/BF02700687
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DOI: https://doi.org/10.1007/BF02700687