Related papers: Distorted magnetic orders and electronic structure…
We study the crystalline and electronic properties of the $\textrm{Fe}_{1-x}\textrm{Co}_x\textrm{Se}$ system ($x=0$, 0.25, 0.5, 0.75, and 1.0) using X-ray diffraction, X-ray spectroscopy and density functional theory. We show that the…
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…
The confluence between high-energy physics and condensed matter has produced groundbreaking results via unexpected connections between the two traditionally disparate areas. In this work, we elucidate additional connectivity between…
The structurally simplest high-temperature superconductor FeSe exhibits an intriguing superconducting nematic paramagnetic phase with unusual spin excitation spectra that are different from typical spin waves; thus, determining its…
Neutron and synchrotron resonant X-ray magnetic scattering (RXMS) complemented by heat capacity and resistivity measurements reveal the evolution of the magnetic structures of Fe and Ce sublattices in single crystal CeFeAsO. The RXMS of…
Electronic structure calculations of the Verwey ground state of magnetite, Fe3O4, using density functional theory with treatment of on-site Coulomb interactions (DFT+U scheme) are reported. These calculations use the recently-published…
The nature of the nematic state in FeSe remains one of the major unsolved mysteries in Fe- based superconductors. Both spin and orbital physics have been invoked to explain the origin of this phase. Here we present experimental evidence for…
Within a Green's function formalism we calculate the electronic structure around static extended magnetic and non-magnetic perturbations in a d-wave superconductor. In partucular, we discuss recent elastic neutron scattering and scanning…
Magnetic spin fluctuations is one candidate to produce the bosonic modes that mediate the superconductivity in the ferrous superconductors. Up until now, all of the LaOFeAs and BaFe2As2 structure types have simple commensurate magnetic…
Quasiperiodic structures possess long range positional order, but are freed of constraints imposed by translational invariance. For spins interacting via Heisenberg couplings, one may expect therefore to find novel magnetic configurations…
We theoretically investigate charge order and nonlinear conduction in a quasi-two-dimensional organic conductor \beta-(meso-DMBEDT-TTF)2PF6 [DMBEDT-TTF=dimethylbis(ethylenedithio)tetrathiafulvalene]. Within the Hartree-Fock approximation,…
The magnetic order induced by the pressure was studied in single crystalline FeSe by means of muon-spin rotation ($\mu$SR) technique. By following the evolution of the oscillatory part of the $\mu$SR signal as a function of angle between…
Traditional band theory of perfect crystalline solids often uses as input the structure deduced from diffraction experiments; when modeled by the minimal unit cell this often produces a spatially averaged model. The present study…
In this review, we present a summary of experimental studies of magnetism in Fe-based superconductors. The doping dependent phase diagram shows strong similarities to the generic phase diagram of the cuprates. Parent compounds exhibit…
X-ray and Neutron diffraction as well as muon spin relaxation and M\"ossbauer experiments performed on SrFe$_2$As$_2$ polycrystalls confirm a sharp first order transition at $T_0 = 205$,K corresponding to an orthorhombic phase distortion…
Density functional theory (DFT) calculations are carried out on ReOFeAs, Re = Ce, Pr, the parent compounds of the high-T$_c$ superconductors ReO$_{1-x}$F$_{x}$FeAs, in order to determine the magnetic order of the ground state. It is found…
Recent inelastic neutron scattering (INS) measurements on FeSe and Fe(Te$_{1-x}$Se$_x$), have sparked intense debate over the nature of the ground state in these materials. Here we propose an effective bilinear-biquadratic spin model which…
Using density functional plus dynamical mean-field theory method (DFT+DMFT) with full self-consistency over the charge density, we study the effect of electronic correlations on the electronic structure, magnetic properties,…
Iron orbitals in orthorhombic iron selenide (FeSe) can produce charge-like multipoles that are polar (parity-odd). Orbitals in question include Fe(3d), Fe(4p) and p-type ligands that participate in transport properties and bonding. The…
Electronic and magnetic (e-m) properties of FeBr2 have been surprisingly well described as originating from the Fe2+ ions and their fine electronic structure. The fine electronic structure have been evaluated taking into account the…