Related papers: Correlation effects in the tetragonal and collapse…
The functional-renormalization-group aided density-functional theory (FRG-DFT) is applied to the two-dimensional homogeneous electron gas (2DHEG). The correlation energy of the 2DHEG is derived as a function of the Wigner-Seitz radius $…
We show that the correlations of electrons with a fixed energy in metals have very anomalous time and space dependences. Due to soft modes that exist in any Fermi liquid, combined with the incomplete screening of the Coulomb interaction at…
By performing pressure simulations within density functional theory for the family of iron-based superconductors $Ae{}A$Fe$_4$As$_4$ with $Ae$ = Ca, Sr, Ba and $A$ = K, Rb, Cs we predict in these systems the appearance of two consecutive…
We consider a doped Mott insulator in the large dimensionality limit within both the recently developed Extremely Correlated Fermi Liquid (ECFL) theory and the Dynamical Mean-Field Theory (DMFT). We show that the general structure of the…
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…
Using non-resonant Fe K-beta x-ray emission spectroscopy, we reveal that Sr-doping of CaFe2As2 decouples the Fe moment from the volume collapse transition, yielding a collapsed-tetragonal, paramagnetic normal state out of which…
In recent literature on trapped ultracold atomic gases, calculations for 2D-systems are often done within the Dynamical Mean Field Theory (DMFT) approximation. In this paper, we compare DMFT to a fully two-dimensional, self-consistent…
NaFe$_2$As$_2$ is investigated experimentally using powder x-ray diffraction and Raman spectroscopy at pressures up to 23 GPa at room temperature and using ab-initio calculations. The results reveal a pressure-induced structural…
We present a detailed investigation of Ba(Fe0.65Ru0.35)2As2 by transport measurements and Angle Resolved photoemission spectroscopy. We observe that Fe and Ru orbitals hybridize to form a coherent electronic structure and that Ru does not…
We present a state-of-the-art density functional theory (DFT) study which models crucial features of the partially disordered orbital order stacking in the prototypical layered transition metal dichalcogenide 1T-TaS2 . Our results not only…
This work addresses a longstanding theoretical discrepancy using Density Functional Theory (DFT) with experimental observations of CO binding trends on electrocatalytically relevant metals for the CO2 reduction reaction (CO2RR). By…
We have investigated the charge dynamics and the nature of many-body interactions in La- and Pr- doped CaFe2As2. From the infrared part of the optical conductivity, we discover that the scattering rate of mobile carriers above 200 K…
We study self-energy effects induced by strong magnetic fluctuations in the paramagnetic phase of strongly-correlated itinerant magnets within the density functional theory combined with the dynamical mean field theory (DFT+DMFT approach)…
Correlation functions of Logarithmic conformal field theory is investigated using the ADS/CFT correspondence and a novel method based on nilpotent weights and 'super fields'. Adding an specific form of interaction, we introduce a…
Aliovalent rare earth substitution into the alkaline earth site of CaFe2As2 single-crystals is used to fine-tune structural, magnetic and electronic properties of this iron-based superconducting system. Neutron and single crystal x-ray…
We present uniaxial pressure structural relaxations for CaFe2As2 and BaFe2Ase2 within density functional theory and compare them with calculations under hydrostatic pressure conditions as well as available experimental results. We find that…
Adsorbed transition metal atoms can have partially filled $d$- or $f$-shells due to strong on-site Coulomb interaction. Capturing all effects originating from electron correlation in such strongly correlated systems is a challenge for…
We generalize the dynamical - mean field theory (DMFT) by including into the DMFT equations dependence on correlation length of pseudogap fluctuations via additional (momentum dependent) self - energy. This self - energy describes non -…
Effects of electron correlation on the Fermi surface is investigated for the two-dimensional Hubbard model by the quantum Monte Carlo method. At first, an infinitesimal doping from the half filling is focused on and the momentum dependent…
Density functional theory calculations within the generalized gradient approximation are employed to study the ground state of Co2FeAl. Various magnetic configurations are considered to find out its most stable phase. The ferromagnetic…