Calculated Spin Fluctuational Pairing Interaction in HgBa2CuO4 using LDA+FLEX Method

Abstract

A combination of density functional theory in its local density approximation (LDA) with k- and $ω$ dependent self-energy found from fluctuational-exchange-type random phase approximation (FLEX-RPA) is utilized here to study superconducting pairing interaction in a prototype cuprate superconductor HgBa$_{2}$CuO$_{4}$. Although, FLEX-RPA methodology have been widely applied in the past to unconventional superconductors, previous studies were mostly based on tight-binding derived minimal Hamiltonians, while the approach presented here deals directly with the first principle electronic structure calculation of the studied material where spin and charge susceptibilities are evaluated for a correlated subset of the electronic Hilbert space as it is done in popular LDA+U and LDA+DMFT methods. Based on our numerically extracted pairing interaction among the Fermi surface electrons we exactly diagonalize a linearized BCS gap equation, whose highest eigenstate is expectantly found corresponding to $% d_{x^{2}-y^{2}}$ symmetry for a wide range of on-site Coulomb repulsions U and dopings that we treat using virtual crystal approximation. Calculated normal state self-energies show a weak k- and strong frequency dependence with particularly large electronic mass enhancement in the vicinity of spin density wave instability. Although the results presented here do not bring any surprisingly new physics to this very old problem, our approach is an attempt to establish the numerical procedure to evaluate material specific coupling constant $λ$ for high T$_{c}$ superconductors without reliance on tight-binding approximations of their electronic structures.