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Effects of Coulomb correlation on LaOFeAs electronic structure have been investigated by LDA+DMFT(QMC) method. The calculation results show that LaOFeAs is in the regime of intermediate correlation strength with significant part of the spectral density moved from the Fermi energy to Hubbard bands. However the system is not on the edge of metal insulator-transition because increase of the Coulomb interaction parameter value from $U$=4.0 eV to $U$=5.0 eV did not result in insulator state. Correlations affect different d-orbitals not in the same way. $t_{2g}$ states ($xz,yz$ and $x^2-y^2$ orbitals) have higher energy due to crystal filed splitting and are nearly half-filled. Their spectral functions have pseudogap with Fermi energy position on the higher sub-band slope. Lower energy $e_g$ set of d-orbitals ($3z^2-r^2$ and $xy$) have significantly larger occupancy values with typically metallic spectral functions.
The BaNi$_2$As$_2$ compound is investigated using both the angle-resolved photoemission spectroscopy (ARPES) in a wide binding energy range and combined computational scheme of local density approximation together with dynamical mean-field theory (LD
The puzzling absence of Pu magnetic moments in a PuAm environment is explored using the self-consistent Dynamical Mean Field Theory (DMFT) calculations in combination with the Local Density Approximation. We argue that delta-Pu -Am alloys provide an
The LDA+DMFT method is a very powerful tool for gaining insight into the physics of strongly correlated materials. It combines traditional ab-initio density-functional techniques with the dynamical mean-field theory. The core aspects of the method ar
Using the recently developed N-th order muffin-tin orbital-based downfolding technique in combination with the Dynamical Mean Field theory, we investigate the electronic properties of the much discussed Mott insulator TiOCl in the undimerized phase.
We have implemented the $GW$+dynamical mean field theory (DMFT) approach in the Vienna ab initio simulation package. Employing the interaction values obtained from the locally unscreened random phase approximation (RPA), we compare $GW$+DMFT and LDA+