We present all-electron computations of the three-dimensional (3D) Fermi surfaces (FS’s) in Ba₁₋ₓKₓBiO₃ for a number of different compositions based on the self-consistent Korringa-Kohn-Rostoker coherent-potential-approximation approach for incorporating the effects of Ba/K substitution. By assuming a simple cubic structure throughout the composition range, the evolution of the nesting and other features of the FS of the underlying pristine phase is correlated with the onset of various structural transitions with K doping. A parametrized scheme for obtaining an accurate 3D map of the FS in Ba₁₋ₓKₓBiO₃ for an arbitrary doping level is developed. We remark on the puzzling differences between the phase diagrams of Ba₁₋ₓKₓBiO₃ and BaPbₓBi₁₋ₓO₃ by comparing aspects of their electronic structures and those of the end compounds BaBiO₃, KBiO₃, and BaPbO₃. Our theoretically predicted FS’s in the cubic phase are relevant for analyzing high-resolution Compton scattering and positron-annihilation experiments sensitive to the electron momentum density, and are thus amenable to substantial experimental verification.


Originally published in Physical Review B v.61 (2004): 7388-7394. DOI: 10.1103/PhysRevB.61.7388


Compton scattering, Ba₁₋ₓKₓBiO₃

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Fermi surfaces, Scattering (Physics)




American Physical Society

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Copyright 2000 American Physical Society.

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American Physical Society

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