Fermi-surface study of Ba{sub 1-x}K{sub x}BiO{sub 3}
Journal Article
·
· Physical Review. B, Condensed Matter and Materials Physics
- Institute of Physics, Tampere University of Technology, 33101 Tampere, (Finland)
- Department of Physics, Northeastern University, Boston, Massachusetts 02115 (United States)
We present all-electron computations of the three-dimensional (3D) Fermi surfaces (FS's) in Ba{sub 1-x}K{sub x}BiO{sub 3} 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 Ba{sub 1-x}K{sub x}BiO{sub 3} for an arbitrary doping level is developed. We remark on the puzzling differences between the phase diagrams of Ba{sub 1-x}K{sub x}BiO{sub 3} and BaPb{sub x}Bi{sub 1-x}O{sub 3} by comparing aspects of their electronic structures and those of the end compounds BaBiO{sub 3}, KBiO{sub 3}, and BaPbO{sub 3}. 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. (c) 2000 The American Physical Society.
- OSTI ID:
- 20215752
- Journal Information:
- Physical Review. B, Condensed Matter and Materials Physics, Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Issue: 11 Vol. 61; ISSN 1098-0121
- Country of Publication:
- United States
- Language:
- English
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