Calculations of the electronic structure and superconducting properties of the Ba(K)Pb(Bi)O3 system
D. A. Papaconstantopoulos, A. Pasturel, J. P. Julien, F. Cyrot-Lackmann
DOI 10.1103/PhysRevB.40.8844 · Physical Review B
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Abstract
We have performed band-structure calculations of the cubic perovskites BaPbO3, BaBiO3, and KBiO3 by the augmented-plane-wave (APW) method. Using the APW results, we have constructed the first realistic tight-binding (TB) Hamiltonians for these materials including the s (Ba or K) orbitals, the s and p (Pb or Bi) orbitals, and the p (O) orbitals. These TB Hamiltonians were used to apply the coherent-potential approximation to study disorder effects. We found that, while the position of the Fermi level moves qualitatively according to the rigid-band approximation, the oxygen-dominated bandwidth widens as a result of alloying either on the Ba or the Bi sites. Our evaluation of the electron-phonon coupling indicates that this is a possible mechanism to explain superconductivity in these systems.
Source-reported materials — not catalogue approval
| Formula | Reported Tc (K) | Pressure (GPa) | Type |
|---|---|---|---|
| Ba1-xKxBiO3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 30 | Pressure not reported | unknown |
| BaPb1-xBixO3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | 12 | Pressure not reported | unknown |
| Ba1-yKyBiO3 Archive — visibility unverified Source-occurrence policy only; no material identity or catalogue acceptance is inferred from the formula. | — | Pressure not reported | unknown |
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