Abstract
The structure and electronic density of states in layered LFeAsO1-xFx (L=La,Sm; x=0.0,0125,0.25) are investigated using density functional theory. For the x=0.0 system we predict a complex potential-energy surface, formed by close-lying single-well and double-well potentials, which give rise to the tetragonal-to-orthorhombic structural transition and the appearance of magnetic order. For x>0.0 we demonstrate that transition temperatures to the superconducting state and their dependence on x correlate well with the calculated magnitude of the electronic density of states at the Fermi energy.
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