Origin of superconductivity in hole doped SrBiO3 bismuth oxide perovskite from parameter-free first-principles simulations

The recent discovery of nickel oxide superconductors have highlighted the importance of first-principles simulations for understanding the formation of the bound electrons at the core of superconductivity. Nevertheless, superconductivity in oxides is often ascribed to strong electronic correlation effects that density functional theory (DFT) cannot properly take into account, thereby disqualifying this technique. Being isostructural to nickel oxides, Sr1-xKxBiO3 superconductors form an ideal testbed for unveiling the lowest theory level needed to model complex superconductors and the underlying pairing mechanism yielding superconductivity. Here I show that parameter-free DFT simulations capture all the experimental features and related quantities of Sr1-xKxBiO3 superconductors, encompassing the prediction of an insulating to metal phase transition upon increasing the K doping content and of an electron-phonon coupling constant of 1.22 in sharp agreement with the experimental value of 1.3 +/- 0.2. The proximity of a disproportionated phase is further demonstrated to be a prerequisite for superconductivity in bismuthates.

Automated summary

The recent discovery of nickel oxide superconductors highlights the importance of first-principles simulations in understanding the formation of bound electrons in superconductivity. However, density functional theory (DFT) cannot properly account for the strong electronic correlation effects in oxides, disqualifying this technique. Sr1-xKxBiO3 superconductors, being isostructural to nickel oxides, provide an ideal platform for studying complex superconductors and the underlying pairing mechanism. This study shows that parameter-free DFT simulations can accurately capture the experimental features and quantities of Sr1-xKxBiO3 superconductors, including the prediction of a phase transition and the electron-phonon coupling constant in agreement with experiments.