Gutzwiller Density Functional Studies of FeAs-Based Superconductors: Structure Optimization and Evidence for a Three-Dimensional Fermi Surface

2009/03/31 by Guangtao Wang, G. T. Wang, Yumin Qian +7 · 4 citations
Materials Science · Physics and Astronomy · #Ab initio #Anisotropy #Condensed matter physics #Coupling (piping) #Density functional theory #Electron #Electronic structure #Fermi Gamma-ray Space Telescope #Fermi level #Fermi surface #Iron-based superconductors research #Local-density approximation #Materials science #Phonon #Physics #Physics of Superconductivity and Magnetism #Quantum mechanics #Rare-earth and actinide compounds #Superconductivity #cond-mat.str-el #cond-mat.supr-con

paper · pdf · doi:10.1103/physrevlett.104.047002

published as PHys. Rev. Lett. 104, 047002 (2010) · 4 pages, 4 figures, 1 table

arxiv created 2009/05/19 · openalex publication_date 2010/01/26 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

The electronic structures of FeAs compounds are sensitive to FeAs bonding, which is described unsuccessfully by the local density approximation (LDA). Treating the multiorbital fluctuations from ab inito LDA+Gutzwiller method, we can now predict the correct FeAs bond length and bonding strength, which will explain the observed "soft phonon." The bands are narrowed by a factor of 2 from their LDA widths. The d3z2-r2 orbital is pushed up to cross the Fermi level, forming a three-dimensional Fermi surface, which reduces the anisotropy. The interorbital Hund's coupling J rather than U plays a crucial role in obtaining these results.

Citations

• Problems with reconciling density functional theory calculations with experiment in ferropnictides
• Correlated Electronic Structure ofLaO1−xFxFeAs
• Superconducting Fe-Based Compounds(A1−xSrx)Fe2As2withA=Kand Cs with Transition Temperatures up to 37 K
• As<mml:mprescripts/><mml:none/>75NMR Studies of SuperconductingLaFeAsO0.9F0.1
• Experimental consequences of thes-wavecos(kx)cos(ky)superconductivity in the iron pnictides
• Electron-Hole Symmetry and Magnetic Coupling in Antiferromagnetic LaFeAsO
• Competing orders and spin-density-wave instability in La(O 1−x F x )FeAs
• Anisotropy, Itineracy, and Magnetic Frustration in High-TCIron Pnictides
• Doping-dependent phase diagram of LaOMAs (M=V–Cu) and electron-type superconductivity near ferromagnetic instability
• Bandwidth and Fermi surface of iron oxypnictides: Covalency and sensitivity to structural changes
• Ab initio Derivation of Low-Energy Model for Iron-Based Superconductors LaFeAsO and LaFePO
• Electronic Structure and Electron Correlation in LaFeAsO1-xFx and LaFePO1-xFx
• Superconductivity at 22 K in Co-DopedBaFe2As2Crystals
• Observation of Fermi-surface–dependent nodeless superconducting gaps in Ba 0.6 K 0.4 Fe 2 As 2
• Superconductivity at 38 K in the Iron Arsenide(Ba1−xKx)Fe2As2

Cited by

• Quantum fluctuations beyond the Gutzwiller approximation
• Ground-state properties of the Hubbard model in one and two dimensions from the Gutzwiller conjugate gradient minimization theory
• Finite-temperature Gutzwiller approximation from the time-dependent variational principle
• Transport properties of three-dimensional extendeds-wave states in Fe-based superconductors