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Correlation Effect on the Electronic Structures of {Li, Na}FeAs  

Ji, Hyo-Seok (Department of Chemistry, Pohang University of Science and Technology)
Lee, Geun-Sik (Department of Chemistry, Pohang University of Science and Technology)
Shim, Ji-Hoon (Department of Chemistry, Pohang University of Science and Technology)
Publication Information
Progress in Superconductivity / v.14, no.1, 2012 , pp. 11-16 More about this Journal
Abstract
Based on fully self-consistent dynamical mean field theory (DMFT) method, we investigate electronic structure and Fermi surface nesting property of LiFeAs and NaFeAs, focusing on the correlation effect of iron 3d orbital. For LiFeAs, good nesting property by density functional theory (DFT) method is much suppressed by DFT+DMFT method due to the orbital-dependent renormalization magnitude. NaFeAs shows a similar behavior, but a better nesting is obtained than LiFeAs from DFT+DMFT Fermi surfaces. Our result is consistent with the observed superconducting (spin density wave) ground state of LiFeAs (NaFeAs).
Keywords
iron pnictides; superconductivity; fermi surface nesting; dynamical mean field theory;
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