English

Is doped BaBiO$_3$ a conventional superconductor?

Superconductivity 2007-05-23 v2

Abstract

We report density functional calculations based on local density approximation (LDA) of the properties of doped barium bismuthates. Using linear-response approach developed in the framework of the linear muffin-tin-orbital method the phonon spectrum of the Ba0.6_{0.6}K0.4_{0.4}BiO% _3 system is calculated and is compared with the results of the neutron diffraction measurements. The effect of doping in the calculation is modelled by the virtual crystal and mass approximations. The electron-phonon coupling constant λ\lambda is then evaluated for a grid of phonon wave-vectors using the change in the potential due to phonon distortion found self-consistently. A large coupling of the electrons to the bond-stretching oxygen vibrations and especially to the breathing-like vibrations is established. Also, a strongly anharmonic potential well is found for tilting-like motions of the oxygen octahedra. This mode is not coupled to the electrons to linear order in the displacements, therefore an anharmonic contribution to λ\lambda is estimated using frozen-phonon method. Our total (harmonic plus anharmonic) λ\lambda is found to be 0.34. This is too small to explain high-temperature superconductivity in Ba0.6_{0.6}K0.4_{0.4}BiO% 3_3 within the standard mechanism. Finally, based on standard LDA and LDA+U like calculations, a number of properties of pure BaBiO3_3 such as tilting of the octahedra, breathing distortion, charge disproportionation and semiconducting energy gap value is evaluated and discussed in connection with the negative UU extended Hubbard model frequently applied to this compound.

Keywords

Cite

@article{arxiv.cond-mat/9801251,
  title  = {Is doped BaBiO$_3$ a conventional superconductor?},
  author = {V. Meregalli and S. Y. Savrasov},
  journal= {arXiv preprint arXiv:cond-mat/9801251},
  year   = {2007}
}

Comments

19 pages, RevTeX, 7 postscript figures embedded with epsfig;new references and senteces

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