Dominant role of local-moment interactions in the magnetic ordering of iron pnictide superconductors: A comparative study of arsenides and antimonides from first principles

Chang Youn Moon, Se Young Park, Hyoung Joon Choi

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11 Citations (Scopus)

Abstract

The magnetic properties of various iron pnictides are investigated using first-principles pseudopotential calculations. We consider three different families, LaFePnO, BaFe2 P n2, and LiFePn with Pn=As and Sb, and find that the Fe local spin moment and the stability of the stripe-type antiferromagnetic phase increases from As to Sb for all of the three families, with a partial gap formed at the Fermi energy. In the meanwhile, the Fermi-surface nesting is found to be enhanced from Pn=As to Sb for LaFePnO but not for BaFe2 P n2 and LiFePn. These results indicate that the local-moment interaction is the dominant factor over the Fermi-surface nesting in determining the stability of the magnetic phase in these materials and that the partial gap is an induced feature by a specific magnetic order.

Original languageEnglish
Article number054522
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume80
Issue number5
DOIs
Publication statusPublished - 2009 Sep 21

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antimonides
arsenides
Group 5A compounds
Fermi surface
Superconducting materials
Fermi surfaces
Magnetization
Iron
moments
iron
Fermi level
pseudopotentials
Magnetic properties
interactions
magnetic properties
energy

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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abstract = "The magnetic properties of various iron pnictides are investigated using first-principles pseudopotential calculations. We consider three different families, LaFePnO, BaFe2 P n2, and LiFePn with Pn=As and Sb, and find that the Fe local spin moment and the stability of the stripe-type antiferromagnetic phase increases from As to Sb for all of the three families, with a partial gap formed at the Fermi energy. In the meanwhile, the Fermi-surface nesting is found to be enhanced from Pn=As to Sb for LaFePnO but not for BaFe2 P n2 and LiFePn. These results indicate that the local-moment interaction is the dominant factor over the Fermi-surface nesting in determining the stability of the magnetic phase in these materials and that the partial gap is an induced feature by a specific magnetic order.",
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AU - Park, Se Young

AU - Choi, Hyoung Joon

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N2 - The magnetic properties of various iron pnictides are investigated using first-principles pseudopotential calculations. We consider three different families, LaFePnO, BaFe2 P n2, and LiFePn with Pn=As and Sb, and find that the Fe local spin moment and the stability of the stripe-type antiferromagnetic phase increases from As to Sb for all of the three families, with a partial gap formed at the Fermi energy. In the meanwhile, the Fermi-surface nesting is found to be enhanced from Pn=As to Sb for LaFePnO but not for BaFe2 P n2 and LiFePn. These results indicate that the local-moment interaction is the dominant factor over the Fermi-surface nesting in determining the stability of the magnetic phase in these materials and that the partial gap is an induced feature by a specific magnetic order.

AB - The magnetic properties of various iron pnictides are investigated using first-principles pseudopotential calculations. We consider three different families, LaFePnO, BaFe2 P n2, and LiFePn with Pn=As and Sb, and find that the Fe local spin moment and the stability of the stripe-type antiferromagnetic phase increases from As to Sb for all of the three families, with a partial gap formed at the Fermi energy. In the meanwhile, the Fermi-surface nesting is found to be enhanced from Pn=As to Sb for LaFePnO but not for BaFe2 P n2 and LiFePn. These results indicate that the local-moment interaction is the dominant factor over the Fermi-surface nesting in determining the stability of the magnetic phase in these materials and that the partial gap is an induced feature by a specific magnetic order.

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