Problems with reconciling density functional theory calculations with experiment in ferropnictides

2008/06/24 by I. I. Mazin, M. D. Johannes, L. Boeri +4 · 376 citations
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paper · pdf · doi:10.1103/physrevb.78.085104

published in Physical Review B 78(8) (American Physical Society)

arxiv created 2008/06/24 · openalex publication_date 2008/08/06 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05

Abstract

First-principles calculations of magnetic and, to a lesser extent, electronic properties of the LaFeAsO-based superconductors show substantial apparent controversy, as opposed to most weakly or strongly correlated materials. Not only do different reports disagree about quantitative values but there is also a schism in terms of interpreting the basic physics of the magnetic interactions in this system. In this paper, we present a systematic analysis using four different first-principles methods and show that while there is an unusual sensitivity to computational details, well-converged full-potential all-electron results are fully consistent among themselves. What makes results so sensitive and the system so different from simple local magnetic moments interacting via basic superexchange mechanisms is the itinerant character of the calculated magnetic ground state, where very soft magnetic moments and long-range interactions are characterized by a particular structure in the reciprocal (as opposed to real) space. Therefore, unravelling the magnetic interactions in their full richness remains a challenging but utterly important task.

Citations

• Correlated Electronic Structure ofLaO1−xFxFeAs
• Proximity of antiferromagnetism and superconductivity inLaFeAsO1−xFx: Effective Hamiltonian fromab initiostudies
• Electron-Hole Symmetry and Magnetic Coupling in Antiferromagnetic LaFeAsO
• From ultrasoft pseudopotentials to the projector augmented-wave method
• Theory of electron nematic order in LaFeAsO
• Competing orders and spin-density-wave instability in La(O 1−x F x )FeAs
• Determining gap nodal structures in Fe-based superconductors: Theory of the angle dependence of the low-temperature specific heat in an applied magnetic field
• Doping-dependent phase diagram of LaOMAs (M=V–Cu) and electron-type superconductivity near ferromagnetic instability
• Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set

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• Magnetism in Quasi-One-Dimensional A 2 Cr 3 As 3 (A=K,Rb) Superconductors
• Gutzwiller Density Functional Studies of FeAs-Based Superconductors: Structure Optimization and Evidence for a Three-Dimensional Fermi Surface
• The effect of double counting, spin density, and Hund interaction in the different DFT+U functionals
• Interplay between magnetic properties and Fermi surface nesting in iron pnictides
• Electronic structure ofCeFeAsO1−xFx(x=0, 0.11, and 0.12)
• Proposal to determine the Fermi-surface topology of a doped iron-based superconductor using bulk-sensitive Fourier-transform Compton scattering
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• Electronic structure calculations with the Tran-Blaha modified Becke-Johnson density functional
• Local magnetic inhomogeneities inBa(Fe1−xNix)2As2as seen viaA<mml:mprescripts/><mml:none/>75sNMR
• Weak anisotropy of the superconducting upper critical field inFe1.11Te0.6Se0.4single crystals
• Lattice Distortion and Magnetic Quantum Phase Transition inCeFeAs1−xPxO
• Orbital and spin effects for the upper critical field in As-deficient disordered Fe pnictide superconductors
• Interplay of lattice, electronic, and spin degrees of freedom in detwinned BaFe2As2: A Raman scattering study
• Origin of the Spin Density Wave Instability inAFe2As2(A=Ba,Sr) as Revealed by Optical Spectroscopy
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Related

• Anisotropy, Itineracy, and Magnetic Frustration in High-TCIron Pnictides
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