In this tutorial we want to see how much dynamic correlations on iron change this parameter. The correlations are on Fe ion, which contains around 6 electrons. These electrons are forming fluctuating spin, which is at finite temperature relatively poorly screened in the solid.

Tutorial 7 on Ta 2 NiSe 5: irreducible representations, Fermi surface, non-local Hartree-Fock, and optical conductivity. These are tutorials for the DFT+embedded DMFT Functional (short eDMFT, many times called LDA+DMFT or DFT+DMFT) code by Kristjan Haule.

2017年7月19日 · We present results of a detailed theoretical study of the electronic, magnetic, and structural properties of the chalcogenide parent system FeSe using a fully charge-self-consistent implementation of the density functional theory plus dynamical mean-field theory (DFT+DMFT) method.

2009年10月20日 · α -FeSe, a prototype iron-chalcogenide superconductor, shows clear signatures of a strange incoherent normal state. Motivated thereby, we use LDA+DMFT to show how strong multi-band correlations generate a low-energy pseudogap in the normal state, giving an incoherent metal in very good semi-quantitative agreement with observations.

In this tutorial we will learn how to generate phonon band structure as well as other lattice dynamics properties within eDMFT. We'll obtain the phonon properties of FeSe- one of the high Tc superconductors. Some of the results have been published in Correlation driven phonon anomalies in bulk FeSe paper published in PRB. a.

2024年9月16日 · Combining density functional theory and dynamical mean field theory (DFT + DMFT), we carry out a comprehensive first-principles study of the crystal structures, electronic structures, topological properties, and spin dynamics of stoichiometric FeSe and FeS and doped FeSe 1 − x S x (x = 0.25, 0.5, and 0.75).

2023年5月12日 · Bulk FeSe becomes superconducting below 9 K, but the critical temperature (Tc) is enhanced almost universally by a factor of ~4–5 when it is intercalated with alkali elements. How intercalation...

2017年7月17日 · Our extensive LDA+DMFT calculations show that correlation effects on Fe-3d states can almost quantitatively reproduce rather complicated band structure, which is observed in ARPES, in close vicinity of the Fermi level for FeSe/STO and K$_x$Fe$_{2-y}$Se$_{2}$.

2020年12月14日 · We show that density functional theory (DFT) embedded dynamical mean-field theory (eDMFT) functional approach, which truly captures the fluctuating local moments, largely eliminates the deficiency of DFT for the description of lattice dynamics in correlated metallic systems, and predicts phonon dispersion and phonon density of states in very goo...

Using the self-consistent density functional theory-dynamical mean field theory (DFT-DMFT) with continuous time quantum Monte Carlo, we find that there is greatly enhanced coupling between some correlated electron states and the A1g lattice distortion.