Related papers: Correlation effects in the tetragonal and collapse…
Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…
We discuss the role of dynamical many-electron effects in the physics of iron and iron-rich solid alloys under applied pressure on the basis of recent ab initio studies employing the dynamical mean-field theory (DMFT). Electronic…
We report high pressure powder synchrotron x-ray diffraction studies on MFe2As2 (M=Ba, Ca) over a range of temperatures and pressures up to about 56 GPa using a membrane diamond anvil cell. A phase transition to a collapsed tetragonal phase…
Single crystals of CaFe$_2$(As$_{1-x}$P$_x$)$_2$ are found to exhibit the tetragonal (T) to collapsed-tetragonal (cT) transition at $T_{\rm cT} \lesssim100$\,K for $x>0.05$. The c-axis shrinks by $\sim9$% below $T_{\rm cT}$, which…
While multiband systems are usually considered for flat-band physics, here we study one-band models that have flat portions in the dispersion to explore correlation effects in the 2D repulsive Hubbard model in an intermediate coupling…
The antiferromagnet CaFe$_2$As$_2$ does not become superconducting when subject to ideal hydrostatic pressure conditions, where crystallographic and magnetic states also are well defined. By measuring electrical resistivity and magnetic…
The iron chalcogenide Fe$_{1+y}$Te$_{1-x}$Se$_{x}$ on the Te-rich side is known to exhibit the strongest electron correlations among the Fe-based superconductors, and is non-superconducting for $x$ < 0.1. In order to understand the origin…
Nonlocal correlations play an essential role in correlated electron systems, especially in the vicinity of phase transitions and crossovers, where two-particle correlation functions display a distinct momentum dependence. In nonequilibrium…
Interacting two-component Fermi gases loaded in a one-dimensional (1D) lattice and subjected to an harmonic trapping potential exhibit interesting compound phases in which fluid regions coexist with local Mott-insulator and/or…
Parametric correlations are studied in several classes of covariant density functional theories (CDFTs) using a statistical analysis in a large parameter hyperspace. In the present manuscript, we investigate such correlations for two…
We study the low temperature transport characteristics of a disordered metal in the presence of electron-electron interactions. We compare Hartree-Fock and dynamical mean field theory (DMFT) calculations to investigate the scattering…
BaFe2S3 is a special iron superconductor with two-leg ladder structure which can help to unravel the role played by the electronic correlations in high-Tc superconductivity. At zero pressure it is insulating with stripe antiferromagnetic…
We study effects of charge self-consistency within the combination of density functional theory (DFT; Wien2k) with dynamical mean field theory (DMFT; w2dynamics) in a basis of maximally localized Wannier orbitals. Using the example of two…
We present a detailed study of the combined effects of Sr substitution and hydrostatic pressure on the ground-state properties of CaFe$_2$As$_2$. Measurements of the electrical resistance and magnetic susceptibility, both at ambient and…
This paper is devoted to topological phenomena in normal metals with rather complicated Fermi surface. The results of the article are based on the deep topological theorems concerning the geometry of non-compact plane sections of level…
The correlated electronic structure of iron, cobalt and nickel is investigated within the dynamical mean-field theory formalism, using the newly developed full-potential LMTO-based LDA+DMFT code. Detailed analysis of the calculated electron…
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…
The electronic structure of WTe$_2$ and orthorhombic $\gamma-$MoTe$_2$, are claimed to contain pairs of Weyl type-II points. A series of ARPES experiments claim a broad agreement with these predictions. We synthesized single-crystals of…
Two-terminal spintronic devices remain challenging to model under realistic operating conditions, where the interplay of complex electronic structures, correlation effects and bias-driven non-equilibrium dynamics may significantly impact…
We present a combined DFT and model Hamiltonian analysis of spin-orbit coupling in graphene induced by copper adatoms in the bridge and top positions, representing isolated atoms in the dilute limit. The orbital physics in both systems is…