Interlayer couplings in cuprates: Structural origins, analytical forms, and structural estimators

We quantitatively identify the multiple distinct microscopic mechanisms contributing to effective interlayer couplings (EICs) by performing first-principle calculations for two prototype superconducting cuprate families, pristine and doped ${\mathrm{Bi}}_{2}{\mathrm{Sr}}_{2}{\mathrm{CaCuO}}_{2}{\mathrm{O}}_{8+x}$ and ${\mathrm{Pr}}_{x}{\mathrm{Y}}_{1\ensuremath{-}x}{\mathrm{Ba}}_{2}{\mathrm{Cu}}_{3}{\mathrm{O}}_{7}$. The major mechanisms are mediated by interlayer oxygen ${p}_{\ensuremath{\sigma}}\text{\ensuremath{-}}{p}_{\ensuremath{\sigma}}$ and ${p}_{z}\text{\ensuremath{-}}{p}_{z}$ hoppings as well as interlayer copper ${d}_{3{z}^{2}\ensuremath{-}{r}^{2}}$-oxygen ${p}_{\ensuremath{\sigma}}$ hoppings. Furthermore, we show how EICs are closely related to structural distortions such as layer bucklings and bond length changes. This allows us to provide analytical formulas that permit direct estimation of the key interatomic hoppings and the EICs based only on the crystal structure. Finally, we benchmark our method on ${\mathrm{YBa}}_{2}{\mathrm{Cu}}_{3}{\mathrm{O}}_{7}$ to estimate the strength and anisotropy of the EIC.