Itinerant Nature of Magnetism in Iron Pnictides: A first principles study

Abstract

Within the framework of density functional theory we investigate the nature of magnetism in various families of Fe-based superconductors. (i) We show that magnetization of stripe-type antiferromagnetic order always becomes stronger when As is substituted by Sb in LaOFeAs, BaFe${}_2$As${}_2$ and LiFeAs. By calculating Pauli susceptibilities, we attribute the magnetization increase obtained after replacing As by Sb to the enhancement of an instability at $(\pi ,\pi )$. This points to a strong connection between Fermi surface nesting and magnetism, which supports the theory of the itinerant nature of magnetism in various families of Fe-based superconductors. (ii) We find that within the family LaOFe$Pn$ ($Pn$=P, As, Sb, Bi) the absence of an antiferromagnetic phase in LaOFeP and its presence in LaOFeAs can be attributed to the competition of instabilities in the Pauli susceptibility at $(\pi ,\pi )$ and $(0,0)$, which further strengthens the close relation between Fermi surface nesting and experimentally observed magnetization. (iii) Finally, based on our relaxed structures and Pauli susceptibility results, we predict that LaOFeSb upon doping or application of pressure should be a candidate for a superconductor with the highest transition temperature among the hypothetical compounds LaOFeSb, LaOFeBi, ScOFeP and ScOFeAs while the parent compounds LaOFeSb and LaOFeBi should show at ambient pressure a stripe-type antiferromagnetic metallic state.

arXiv comment10 pages, 8 figures, PRB (in press)

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Cited by in corpus (27)

• Orbital Ordering and Unfrustrated $(\pi ,0)$ Magnetism from Degenerate Double Exchange in the Iron Pnictides
• Effects of correlation in LiFeAs
• Magnetic interactions in iron superconductors: A review
• Microscopically derived Ginzburg-Landau theory for magnetic order in the iron pnictides
• 23Na and 75As NMR Study of Antiferromagnetism and Spin Fluctuations on NaFeAs Single Crystals
• Frustrated local moment models for Fe-pnictide magnetism
• Determination of effective microscopic models for the frustrated antiferromagnets Cs${}_2$CuCl${}_4$ and Cs${}_2$CuBr${}_4$ by density functional methods
• Magneto-elastic quantum fluctuations and phase transitions in the iron superconductors
• Local moments and symmetry breaking in metallic PrMnSbO
• Magnetic order in orbital models of the iron pnictides
• Analysis of spin density wave conductivity spectra of iron pnictides in the framework of density functional theory
• Accurate bare susceptibilities from full-potential $\text{ab initio}$ calculations
• Antiferromagnetic order in multi-band Hubbard models for iron-pnictides
• Multiband Effects on Superconducting Instabilities Driven by Electron-Electron Interactions
• Nematic phase without Heisenberg physics in FeAs planes
• Resonant inelastic x-ray scattering study of entangled spin-orbital excitations in superconducting PrFeAsO0.7
• Orbital selective phase transition induced by different magnetic states: A dynamical cluster approximation study
• Role of Hydrogen in the Electronic Properties of CaFeAsH-based Superconductors
• Doping dependence of antiferromagnetism in models of the pnictides
• Why MgFeGe is not a superconductor
• Importance of Itinerancy and Quantum Fluctuations for the Magnetism in Iron Pnictides
• Modelling the electronic structure and magnetic properties of LiFeAs and FeSe using hybrid-exchange density functional theory
• Possible Way to Make MgFeGe a New Fe-based Superconductor
• Orbital Selective Phase Transition
• Magnetic Properties Controlled by Interstitial or Interlayer Cations in Iron Chalcogenides
• RKKY coupled local moment magnetism in NaFe${}_{1-x}$Cu${}_x$As
• Anisotropic two-orbital Hubbard model: single-site versus cluster dynamical mean-field theory