Related papers: ThFeAsN in Relation to Other Iron-Based Supercondu…
In order to investigate the phase stability of equiatomic FeN compounds and the structure-dependent magnetic properties, the electronic structure and total energy of FeN with NaCl, ZnS and CsCl structures and various magnetic configurations…
One of the ultimate goals of the study of iron-based superconductors is to identify the common feature that produces the high critical temperature (Tc). In the early days, based on a weak-coupling viewpoint, the nesting between hole- and…
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…
Lanthanide (Ln) based LnSbTe materials have garnered significant attention due to rich interplay of long range magnetic ordering and topological properties, driven by unique crystalline symmetry, 4f electron interactions, and pronounced…
Electronic nematicity, a correlated state characterized by broken rotational symmetry, has been recognized as a ubiquitous feature intertwined with unconventional electron pairing in various iron-based superconductors. Here we employ…
High resolution angle-resolved photoemission measurements have been carried out on BaFe2As2, a parent compound of the FeAs-based superconductors. In the magnetic ordering state, there is no gap opening observed on the Fermi surface.…
The electronic structure and lattice vibrational frequencies of the newly discovered superconductors, LiFeAs and NaFeAs, are calculated within density functional theory. We show that in the vicinity of the Fermi energy, the density of…
The recent discovery of superconductivity in the iron-based layered pnictides with T_c ranging between 26 and 56K generated enormous interest in the physics of these materials. Here, we review some of the peculiarities of the…
This paper explains the multi-orbital band structures and itinerant magnetism of the iron-pnictide and chalcogenides. We first describe the generic band structure of an isolated FeAs layer. Use of its Abelian glide-mirror group allows us to…
By the first-principles electronic structure calculations, we find that the ground state of the Fe-vacancies ordered TlFe$_{1.5}$Se$_2$ is a quasi-two-dimensional collinear antiferromagnetic semiconductor with an energy gap of 94 meV, in…
We report low-temperature heat transport measurements on superconducting iron sulfide FeS with $T_c \approx$ 5 K, which has the same crystal structure and similar electronic band structure to the superconducting iron selenide FeSe. In zero…
The influence of hydrostatic pressure and ab-plane strain on the magnetic structure of FeTe is investigated from first principles. The results of calculations reveal a phase transition from antiferromagnetic double-stripe ordering at…
The first-principles electronic structure calculations made substantial contribution to study of high $T_c$ iron-pnictide superconductors. By the calculations, LaFeAsO was first predicted to be an antiferromagnetic semimetal, and the novel…
We report on the first local atomic structure study via the pair density function (PDF) analysis of neutron diffraction data and show a direct correlation of local coordinates to TC in the newly discovered superconducting FeSe1-xTex. The…
We report electronic structure calculations for BaTi$_2$Sb$_2$O and discuss the results in relation to the observed superconductivity of this material when hole doped with Na. The Fermi surface shows several sheets. These include a nested…
Over the past few years Fe chalcogenides (FeSe/Te) have advanced to the forefront of Fe-based superconductors (FeBS) research. The most intriguing results thus far are for intercalated and monolayer FeSe, however experimental studies are…
Using the ab initio FLAPW-GGA method we examine the electronic band structure, densities of states, and the Fermi surface topology for a very recently synthesized ThCr2Si2-type potassium intercalated iron selenide superconductor KxFe2Se2.…
Less than two years after the discovery of high temperature superconductivity in oxypnictide LaFeAs(O,F) several families of superconductors based on Fe layers (1111, 122, 11, 111) are available. They share several characteristics with…
The level of electronic correlation has been one of the key questions in understanding the nature of superconductivity. Among the iron-based superconductors, the iron chalcogenide family exhibits the strongest electron correlations. To…
Among iron based superconductors, the layered iron chalcogenide Fe(Te1-xSex) is structurally the simplest and has attracted considerable attentions. It has been speculated from bulk studies that nanoscale inhomogeneous superconductivity may…