Journal
PHYSICAL REVIEW B
Volume 79, Issue 14, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.79.144421
Keywords
antiferromagnetic materials; band structure; barium compounds; doping; exchange interactions (electron); Fermi surface; iron compounds; lanthanum compounds; magnetic moments; magnetic susceptibility; potassium compounds; SCF calculations; spin density waves; superconducting materials; total energy
Funding
- Science and Technology Center in Ukraine (STCU) [4930]
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The wave-vector (q) and doping (x,y) dependences of the magnetic energy, iron moment, and effective exchange interactions in LaFeAsO1-xFx and Ba1-2yK2yFe2As2 are studied by self-consistent LSDA calculations for co-planar spin spirals. For the undoped compounds (x=0,y=0), the minimum of the calculated total energy, E(q), is for q corresponding to stripe antiferromagnetic order. Already at low levels of electron doping (x), this minimum becomes flat in LaFeAsO1-xFx and for x greater than or similar to 5%, it shifts to an incommensurate q. In Ba1-2yK2yFe2As2, stripe order remains stable for hole doping up to y=0.3. These results are explained in terms of the band structure. The magnetic interactions cannot be accurately described by a simple classical Heisenberg model and the effective exchange interactions fitted to E(q) depend strongly on doping. The doping dependence of the E(q) curves is compared with that of the noninteracting magnetic susceptibility for which similar trends are found.
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