Related papers: Hubbard interactions in iron-based pnictides and c…
We study the magnetic, structural, and electronic properties of the recently discovered iron- based superconductor BaFe2S3 based on density functional theory with the generalized gradient approximation. The calculations show that the…
We show that the magnetism of double perovskite AFe_{1/2}M_{1/2}O_3 systems may be described by the Heisenberg model on the simple cubic lattice, where only half of sites are occupied by localized magnetic moments. The nearest-neighbor…
We present the results of extended theoretical LDA+DMFT calculations for a new iron-pnictide high temperature superconductor NaFeAs compared with the recent high quality angle-resolved photoemission (ARPES) experiments on this system [1].…
Superconductivity in the iron pnictides and chalcogenides is closely connected to a bad-metal normal state and a nearby antiferromagnetic order. Therefore, considerable attention has been focused on the role of electron correlations and…
The importance of electron-hole interband interactions is widely acknowledged for iron-pnictide superconductors with high transition temperatures (Tc). However, high-Tc superconductivity without hole carriers has been suggested in FeSe…
Multiorbital models are important to both the correlation physics and topological behavior of quantum materials. LiFeAs is a prototype iron pnictide suitable for indepth investigation of this issue. Its electronic structure is strikingly…
Within the framework of the lattice-statics and static fluctuation-wave methods, the available energies of strain-induced interaction of interstitial-interstitial, interstitial-substitutional and substitutional-substitutional impurity…
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,…
The discovery of iron pnictides and iron chalcogenides as a new class of unconventional superconductors in 2008 has generated an enourmous amount of experimental and theoretical work that identifies these materials as correlated metals with…
We study the lattice dynamics of antiferromagnetic transition-metal oxides by using self-consistent Hubbard functionals. We calculate the ground states of the oxides with the on-site and intersite Hubbard interactions determined…
Local structure of NdFeAsO$_{1-x}$F$_{x}$ ($x$=0.0, 0.05, 0.15 and 0.18) high temperature iron pnictide superconductor system is studied using arsenic $K$-edge extended x-ray absorption fine structure measurements as a function of…
FeTexSe1-x (x=0, 0.25, 0.50, 0.75 and 1) system has been studied using density functional theory. Our results show that for FeSe, LDA seems better approximation in terms of magnitude of magnetic energy whereas GGA overestimates it largely.…
Numerous studies focus on the relationships between chemical composition and OHband positions in the infrared (IR) spectra of micaceous minerals. These studies are based on the coexistence, in dioctahedral micas or smectites, of several…
Fe K-edge and Se K-edge x-ray absorption near edge structure (XANES) measurements are used to study FeSe$_{1-x}$Te$_{x}$ electronic structure of chalcogenides. An intense Fe K-edge pre-edge peak due to Fe 1s$\to$3d (and admixed Se/Te $p$…
Structural features of newly found perovskite-based iron pnictide oxide system have been systematically studied. Compared to REFePnO system, perovskite-based system tend to have lower Pn-Fe-Pn angle and higher pnictogen height owing to low…
We report on results from high-energy spectroscopic measurements on CeFe2, a system of particular interest due to its anomalous ferromagnetism with an unusually low Curie temperature and small magnetization compared to the other rare…
Understanding the Fermi surface and low-energy excitations of iron or cobalt pnictides is crucial for assessing electronic instabilities such as magnetic or superconducting states. Here, we propose and implement a new approach to compute…
The spectra of Pu chalcogenides and pnictides are computed with LDA+DMFT and interpreted with the aid of valence histograms and slave-boson calculations. We find the chalcogenides are mixed-valent ($n_f = 5.2$) materials with a strongly…
The optical conductivity of LaFeAsO, BaFe$_2$As$_2$, SrFe$_2$As$_2$, and EuFe$_2$As$_2$ in the spin-density wave (SDW) state is investigated within density functional theory (DFT) in the framework of spin-polarized generalized gradient…
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…