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 $\omega$ 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 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 $\lambda$ for high T${}_c$ superconductors without reliance on tight-binding approximations of their electronic structures.

10 pages, 7 figures

References in corpus (37)

• Angle-resolved photoemission spectroscopy of the cuprate superconductors
• Electronic Structure Calculations with Dynamical Mean-Field Theory: A Spectral Density Functional Approach
• The GW method
• Evidence for ubiquitous strong electron-phonon coupling in high-temperature superconductors
• Quasiparticle Self-Consistent GW Theory
• Ab initio calculations of quasiparticle band structure in correlated systems: LDA++ approach
• Linear-response theory and lattice dynamics: a muffin-tin orbital approach
• Spin waves and electronic interactions in La2CuO4
• Electron-phonon interactions and related physical properties of metals from linear-response theory
• On the Doping and Temperature Dependence of the Mass Enhancement Observed in the Cuprate Bi2212
• Ferromagnetic spin fluctuation induced superconductivity in Sr_2RuO_4
• Strength of the Spin-Fluctuation-Mediated Pairing Interaction in a High-Temperature Superconductor
• Theory of Superconductivity in Strongly Correlated Electron Systems
• Progress in Neutron Scattering Studies of Spin Excitations in High-Tc Cuprates
• Spin fluctuations and superconductivity in a 3D tight-binding model for BaFe2As2
• Strong-coupling theory of superconductivity in a degenerate Hubbard model
• Universal quantum oscillations in the underdoped cuprate superconductors
• High-energy kink in high-temperature superconductors
• Spin Fluctuations, Interband Coupling, and Unconventional Pairing in Iron-based Superconductors
• LDA+Gutzwiller Method for Correlated Electron Systems: Formalism and Its Applications
• Pseudogap and Superconductivity in Iron-Based Layered Superconductor studied by Fluctuation-Exchange Approximation
• High-energy scale revival and giant kink in the dispersion of a cuprate superconductor
• Orbital Fluctuation-Induced Triplet Superconductivity : Mechanism of Superconductivity in ${\mathrm{Sr}}_2{\mathrm{RuO}}_4$
• Origin of the Weak Pseudo-gap Behaviors in Na_{0.35}CoO_2: Absence of Small Hole Pockets
• Spin-fluctuation exchange study of superconductivity in two- and three-dimensional single-band Hubbard models
• Ground State Properties of Simple Elements from GW Calculations
• d- and p-wave superconductivity mediated by spin fluctuations in two- and three-dimensional single-band repulsive Hubbard model
• FLEX+DMFT approach to the $d$-wave superconducting phase diagram of the two-dimensional Hubbard model
• Unconventional superconducting pairing by conventional phonons
• Systematic analysis of a spin-susceptibility representation of the pairing interaction in the 2D Hubbard model
• Microscopic Mechanism and Pairing Symmetry of Superconductivity in the Noncentrosymmetric Heavy Fermion Systems CeRhSI${}_3$ and CeIrSi${}_3$
• $Ab$ $initio$ low-energy effective Hamiltonians for high-temperature superconducting cuprates Bi${}_2$Sr${}_2$CuO${}_6$, Bi${}_2$Sr${}_2$CaCu${}_2$O${}_8$, HgBa${}_2$CuO${}_4$ and CaCuO${}_2$
• Spectral analysis for the iron-based superconductors: Anisotropic spin fluctuations and fully gapped s^{\pm}-wave superconductivity
• Pairing correlations in the cuprates: a numerical study of the three-band Hubbard model
• Designing nickelate superconductors with $d^8$ configuration exploiting mixed-anion strategy
• Local Self-Energies for V and Pd Emergent from a Non-Local LDA+FLEX Implementation
• Material-dependent screening of Coulomb interaction in single-layer cuprates

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• Calculations of Spin Fluctuation Spectral Functions ${\alpha }^{2}F$ in High-Temperature Superconducting Cuprates