Gutzwiller density functional calculations of the electronic structure of FeAs-based superconductors: Evidence for a three-dimensional Fermi surface

Abstract

The electronic structures of FeAs-compounds strongly depend on the Fe-As bonding, which can not be described successfully by the local density approximation (LDA). Treating the multi-orbital fluctuations from $ab$-$initio$ by LDA+Gutzwiller method, we are now able to predict the correct Fe-As bond-length, and find that Fe-As bonding-strength is 30% weaker, which will explain the observed "soft phonon". The bands are narrowed by a factor of 2, and the $d_{3z^2-r^2}$ orbital is pushed up to cross the Fermi level, forming 3-dimensional Fermi surfaces, which suppress the anisotropy and the ($\pi ,\pi$) nesting. The inter-orbital Hund's coupling $J$ rather than $U$ plays crucial roles to obtain these results.

4 pages, 4 figures, 1 table

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• Point-contact spectroscopic studies on normal and superconducting AFe_2As_2-type iron-pnictide single crystals
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• Rigorous symmetry adaptation of multiorbital rotationally invariant slave-boson theory with application to Hund's rules physics
• Efficient computational screening of strongly correlated materials -- Multi-orbital phenomenology within the ghost Gutzwiller approximation
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• Inter-layer Superconducting Pairing Induced c-axis Nodal Lines in Iron-based Superconductors
• Quantum fluctuations beyond the Gutzwiller approximation
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• Gutzwiller variational wave function for multi-orbital Hubbard models in finite dimensions
• Operatorial formulation of the ghost rotationally-invariant slave-Boson theory
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