S. L. Skornyakov

NiO: Correlated Band Structure of a Charge-Transfer Insulator

The band structure of the prototypical charge-transfer insulator NiO is computed by using a combination of an ab initio band structure method and the dynamical mean-field theory with a quantum Monte-Carlo impurity solver. Employing a Hamiltonian which includes both Ni d and O p orbitals we find excellent agreement with the energy bands determined from angle-resolved photoemission spectroscopy. This brings an important progress in a long-standing problem of solid-state theory. Most notably we obtain the low-energy Zhang-Rice bands with strongly k-dependent orbital character discussed previously in the context of low-energy model theories.

Classification of the electronic correlation strength in the iron pnictides: The case of the parent compound BaFe2As2

Electronic correlations in the Fe-pnictide

Orbital-selective pressure-driven metal to insulator transition in FeO from dynamical mean-field theory

{\text{BaFe}}_{2}{\text{As}}_{2}

Coulomb correlation effects in LaFeAsO: An LDA + DMFT(QMC) study

are explored within

Orbital-selective formation of local moments in α -iron: First-principles route to an effective model

\text{LDA}+\text{DMFT}

Linear-temperature dependence of static magnetic susceptibility in LaFeAsO from dynamical mean-field theory.

, the combination of density functional theory with dynamical mean-field theory. While the correlated band structure is substantially renormalized there is only little transfer of spectral weight. The computed

Wannier functions and exchange integrals: The example of Li Cu 2 O 2

\mathbf{k}

LDA+DMFT spectral functions and effective electron mass enhancement in the superconductor LaFePO

-integrated and

Inclusion of effects of self-consistency of the electron density within the LDA + U + SO method implemented in the temperature Green’s function formalism in the basis of the Wannier functions

\mathbf{k}

Microscopic origin of the linear temperature increase of the magnetic susceptibility of BaFe2As2

-resolved spectral functions are in good agreement with photoemission spectroscopy (PES) and angular resolved PES experiments. Making use of a general classification scheme for the strength of electronic correlations we conclude that