Investigation of correlation effects in FeSe and FeTe by LDA + U method

Abstract: Correlation effects are observed strong in Iron chalcogenides superconductors by experimental and theoretical investigations. We present a comparative study of the influence of Coulomb interaction and Hund's coupling in the electronic structure of FeSe and FeTe. The calculation is based on density functional theory (DFT) with local density approximation(LDA+U) framework employed in TB-LMTO ASA code. We found the correlation effects were orbital selective due to the strength of interorbital hybridization among different Fe-3d orbitals mediated via chalcogen (Se/Te-p) orbitals is different in both the compounds, however Coulomb interaction is screened significantly by Te-p bands in FeTe. Similarly the orbital section is different in both the compounds because of the difference in the chalcogen height.