Related papers: Coulomb correlation effects in LaOFeAs: LDA+DMFT(Q…
We study Coulomb correlation effects and their role in superconductivity of $\varepsilon$-iron under pressure from 12 to 33 GPa by using a combination of density functional and dynamical mean-field theory. Our results indicate a persistence…
Moir\'e structures, along with line-graph-based $d$-electron systems, represent a setting to realize flat bands. One form of the associated strong correlation physics is the Kondo effect. Here, we address the recently observed Kondo-driven…
The charge ordering transition induced by the nearest-neighbor Coulomb repulsion, V, in the 1/4-filled extended Hubbard model is investigated using Cellular Dynamical Mean-Field Theory. We find a transition to a strongly renormalized charge…
We have investigated the electron correlation effect on the electronic structures and transport properties of the iron-based superconductors using the density functional theory (DFT) and dynamical mean field theory (DMFT). By considering…
Being motivated by recent experimental studies, we investigate magnetic structures of the Mo pyrochlores $A_2$Mo$_2$O$_7$ ($A$= Y, Nd, and Gd) and their impact on the electronic properties. The latter are closely related with the behavior…
We discuss the recently proposed LDA'+DMFT approach providing consistent parameter free treatment of the so called double counting problem arising within the LDA+DMFT hybrid computational method for realistic strongly correlated materials.…
The densities of the valence and conduction band electronic states of the newly discovered layered superconductors LaOFeAs, LaO$_{0.87}$F$_{0.13}$FeAs (Tc=26 K), SmO$_{0.95}$F$_{0.05}$FeAs and SmO$_{0.85}$F$_{0.15}$FeAs (Tc=43 K) are…
We have performed an all-electron fully relativistic density functional calculation to study the magnetic properties of FeBr2. We show for the first time that the correlation effect enhances the contribution from orbital degrees of freedom…
Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the…
Motivated by a collection of experimental results indicating the strongly correlated nature of the ferromagnetic metallic state of $CrO_{2}$, we present results based on a combination of the actual bandstructure [3] with dynamical…
The strength and effect of Coulomb correlations in the (superconducting when hydrated) x~1/3 and ``enhanced'' x~2/3 regimes of Na(x)CoO2 are evaluated using the correlated band theory LDA+U method. Our results, neglecting quantum…
Heavy-fermion or Kondo lattice materials are considered to be typical strongly correlated systems, for which mean-field approximations have shown that the Coulomb interaction increases the effective mass and narrows the band gap. In this…
The electronic and magnetic properties of many strongly-correlated systems are controlled by a limited number of states, located near the Fermi level and well isolated from the rest of the spectrum. This opens a formal way for combining the…
The model of two electrons with Coulomb interaction on a two-dimensional (2D) disordered lattice is considered. It is shown that the interaction can give a sharp transition to delocalized states in a way similar to the Anderson transition…
We discuss the role of electronic correlations in the iron-based superconductor LiFeAs by studying the effects on band structure, mass enhancements, and Fermi surface in the framework of density functional theory combined with dynamical…
Exchange interaction strongly influences the long-range behaviour of localised electron orbitals and quantum tunneling amplitudes. It violates the oscillation theorem (creates extra nodes) and produces a power-law decay instead of the usual…
The interface electronic structure of correlated LaTiO$_3$/SrTiO$_3$ superlattices is investigated by means of the charge self-consistent combination of the local density approximation (LDA) to density functional theory (DFT) with dynamical…
Correlations between electrons and the effective dimensionality are crucial factors that shape the properties of an interacting electron system. For example, the onsite Coulomb repulsion, U, may inhibit, or completely block the intersite…
Insulator-to-metal transition in Ca$_{2}$RuO$_{4}$ has drawn keen attention because of its sensitivity to various stimulation and its potential controllability. Here, we report a direct observation of Fermi surface, which emerges upon…
Electron correlations in the two-orbital Hubbard model at half-filling are investigated by combining dynamical mean field theory with the exact diagonalization method. We systematically study how the interplay of the intra- and inter-band…