Abstract
First principles calculations are performed to study the electronic structure of the iron-based superconductor Pr1−xSrxFeAsO with 25% strontium concentration through a careful analysis of the Fermi surfaces and band dispersions in the vicinity of the Fermi level using the accurate augmented plane-wave plus local orbital method. We have applied the onsite Coulomb potential on the Pr-derived 4f orbitals for both PrFeAsO and Pr6Sr2Fe8As8O8 compounds. LSDA+U results show the main effects of the strontium states in the doped system. The volume, Fe-Pr distances and α (Fe-As-Fe) angle increase with the insertion of strontium atoms. The pocket with dxy character in the PrFeAsO becames into a pocket dz2 character in the Pr1−xSrxFeAsO compound when As approximates to the Fe-plane. Finally, the Sr-doping induces the changes in the interatomic distances and bond angles, which are responsible for the phenomenon of superconductivity in this family of compounds.
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