Related papers: FeAs$_2$ formation and electronic nematic ordering…
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…
Via mechanisms not accessible at equilibrium, self-propelled particles can form phases with positional order, such as crystals, and with orientational order, such as polar flocks. However, the interplay between these two types of order…
By the first-principles electronic structure calculations, we find that the ground state of ternary iron selenides AFe$_2$Se$_2$ (A=K, Cs, or Tl) is in a bi-collinear antiferromagnetic order, in which the Fe local moments ($\sim2.8\mu_B$)…
Unlike the ferropnictide superconductors, which crystallize in a tetragonal crystal structure, binary FeAs forms in an orthorhombic crystal structure, where the local atomic environment resembles a highly distorted variant of the FeAs4…
Iron oxide is a key compound to understand the state of the deep Earth. It has been believed that previously known oxides such as FeO and Fe2O3 will be dominant at the mantle conditions. However, recent observation of FeO2 shed another…
We study a spin $S$ quantum Heisenberg model on the Fe lattice of the rare-earth oxypnictide superconductors. Using both large $S$ and large $N$ methods, we show that this model exhibits a sequence of two phase transitions: from a high…
Bulk Au-Fe alloys separate into Au-based fcc and Fe-based bcc phases, but L1$_0$ and L1$_2$ orderings were reported in single-phase Au-Fe nanoparticles. Motivated by these observations, we study the structural and ordering energetics in…
Resonant photoemission spectroscopy has been used to investigate the character of Fe 3d states in FeAl alloy. Fe 3d states have two different character, first is of itinerant nature located very close to the Fermi level, and second, is of…
We report the temperature evolution of the detailed electronic band structure in FeSe single-crystals measured by angle-resolved photoemission spectroscopy (ARPES), including the degeneracy removal of the $d_{xz}$ and $d_{yz}$ orbitals at…
We investigate nematic states in both bulk FeSe and FeSe thin films. It is found that their band structures and signature features that were observed in a variety of experiments can be perfectly explained by introducing the $d$-wave nematic…
Fe$_{1+y}$Te with $y \lesssim 0.05$ exhibits a first-order phase transition on cooling to a state with a lowered structural symmetry, bicollinear antiferromagnetic order, and metallic conductivity, $d\rho/dT > 0$. Here, we study samples…
The electronic structure of BaFe$_2X_3$ ($X$ = S and Se) and CsFe$_2$Se$_3$ in which two-leg ladders are formed by the Fe sites are studied by means of x-ray absorption and resonant inelastic x-ray scattering spectroscopy. The x-ray…
We found, using density-functional theory calculations within the generalized gradient approximation, that Cs$_2$AgF$_4$ is stabilized in the insulating orthorhombic phase rather than in the metallic tetragonal phase. The lattice distortion…
Using density functional theory we investigate the lattice instability and electronic structure of recently discovered ferroelectric metal LiOsO$_3$. We show that the ferroelectric-like lattice instability is related to the Li-O distortion…
Electronic nematic order has been reported in a rich landscape of materials, encompassing not only a range of intertwined correlated and topological phenomena, but also different underlying lattice symmetries. Motivated by these findings,…
Nematic orders emerge nearly universally in iron-based superconductors, but elucidating their origins is challenging because of intimate couplings between orbital and magnetic fluctuations. The iron-based ladder material BaFe2S3, which…
Using first principle calculations under the framework of density functional theory we have investigated the electronic structure, magnetism and ferroelectric polarization in the triangular lattice antiferromagnet AgFeO2, and its comparison…
Large electron-electron Coulomb-interactions in correlated systems can lead to a periodic arrangement of localized electrons, the so called "charge-order". The latter is here proposed as a driving force behind ferroelectricity in iron…
Neutron diffraction measurements of a high quality single crystal of CaFe2As2 are reported. A sharp transition was observed between the high temperature tetragonal and low temperature orthorhombic structures at TS = 172.5K (on cooling) and…
The operation mechanism of nematic liquid crystals lies in the control of their optical properties by the orientation of underlying nematic directors. In analogy, electronic nematicity refers to a state whose electronic properties…