2018/09/27 by Mehdi Hesani, Hesani, Mehdi, Ahmad Yazdani +3
Chemistry · Materials Science · Physics and Astronomy · #FOS: Physical sciences #Inorganic Chemistry and Materials #Iron-based superconductors research #Materials Science (cond-mat.mtrl-sci) #Rare-earth and actinide compounds #Strongly Correlated Electrons (cond-mat.str-el) #Superconductivity (cond-mat.supr-con)
paper · pdf · doi:10.48550/arxiv.1809.10509
openalex publication_date 2018/09/27 · openalex created_date 2018/10/05 · openalex updated_date 2026/07/28
We studied the relationship between the charge doping and the correlation, and its effects on the spectral function of the BaFe2As2 compound in the framework of the density functional theory combined with the dynamical mean field theory (DFT+DMFT). The calculated mass enhancements showed that the electronic correlation varies systematically from weak to strong when moving from the heavily electron-doped regime to the heavily hole-doped one. Since the compound has a multi-orbital nature, the correlation is orbital-dependent and it increases as hole-doping increases. The Fe-3dxy (xy) orbital is much more correlated than the other orbitals, because it reaches its half-filled situation and has a narrower energy scale around the Fermi energy. Our findings can be consistently understood as the tendency of the heavily hole-doped BaFe2As2 compound to an orbital-selective Mott phase (OSMP). Moreover, the fact that the superconducting state of the heavily hole-doped BaFe2As2 is an extreme case of such a selective Mottness constrains the non-trivial role of the electronic correlation in iron-pnictide superconductors. In addition, the calculated spectral function shows a behavior that is compatible with experimental results reported for every charge-doped BaFe2As2 compound and clarifies the importance of the characterization of its physical effects on the material.