Abstract
Density functional calculations based on local density approximation (LDA) of the properties of doped barium bismuthates are reported. Using a linear-response approach within the linear-muffin-tin-orbital method the phonon spectrum of Ba0.6K0.4BiO3 is calculated. The electron–phonon coupling constant λ is then evaluated for a grid of phonon wavevectors using the self-consistent change in the potential due to phonon distortion. Anharmonic contributions to λ from the tilting of oxygen octahedra are also evaluated on the basis of the frozen-phonon approach.
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