Oxygen holes and hybridization in the bismuthates

Abstract

Motivated by the recently renewed interest in the superconducting bismuth perovskites, we investigate the electronic structure of the parent compounds ABiO${}_3$ (A= Sr, Ba) using $ab$ $initio$ methods and tight-binding (TB) modeling. We use the density functional theory (DFT) in the local density approximation (LDA) to understand the role of various interactions in shaping the ABiO${}_3$ bandstructure near the Fermi level. It is established that interatomic hybridization involving Bi-$6s$ and O-$2p$ orbitals plays the most important role. Based on our DFT calculations, we derive a minimal TB model and demonstrate that it can describe the properties of the bandstructure as a function of lattice distortions, such as the opening of a charge gap with the onset of the breathing distortion and the associated condensation of holes onto $a_{1g}$-symmetric molecular orbitals formed by the O-$2p_{\sigma }$ orbitals on collapsed octahedra. We also derive a single band model involving the hopping of an extended molecular orbital involving both Bi-$6s$ and a linear combination of six O-$2p$ orbitals which provides a very good description of the dispersion and band gaps of the low energy scale bands straddling the chemical potential.

arXiv comment9 pages, 4 figures

References in corpus (9)

• Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
• Wien2wannier: From linearized augmented plane waves to maximally localized Wannier functions
• Correlation-enhanced electron-phonon coupling: Applications of GW and screened hybrid functional to bismuthates, chloronitrides, and other high Tc superconductors
• Polaronic hole-trapping in doped $\mathrm{BaBi}{\mathrm{O}}_3$
• Hybridization effects and bond-disproportionation in the bismuth perovskites
• Momentum-Resolved Electronic Structure of the High-$T_c$ Superconductor Parent Compound BaBiO${}_3$
• Madelung Energy of the Valence Skipping Compound BaBiO${}_3$
• Electronic correlations and crystal structure distortions in BaBiO3
• Model of the electron-phonon interaction and optical conductivity of Ba${}_{1-x}$K${}_x$BiO${}_3$ superconductors

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