First-principles calculations reveal the role of Bi 6s lone pairs in stabilizing BiMnO3's structure, suggesting implications for new ferroic materials.
Results of first-principles electronic structure calculations on the low-temperature monoclinic phase of the ferromagnetic perovskite BiMnO 3 [Atou et al. J. Solid State Chem . 1999, 145, 639] are presented. In agreement with experiments, the calculations obtain an insulating ferromagnetic ground state for this material. The role of Bi 6s “lone pairs” in stabilizing the highly distorted perovskite structure is examined using real-space visualization of the electronic structure. Comparisons are drawn with the electronic structures of hypothetical cubic BiMnO 3 and with the electronic structure of the prototypical perovskite manganite, LaMnO 3 . The exploitation of s electron lone pairs in the design of new ferroic materials is suggested.
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Seshadri et al. (2001) studied this question.
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