Related papers: Electronic structures of ternary iron arsenides AF…
The magnetic structures of small clusters of Fe, Mn, and Cr supported on a Cu(111) surface have been studied with non-collinear first principles theory. Different geometries such as triangles, pyramids and wires are considered and the…
We explore topological electronic structure of magnetic phases in a multi-orbital Hubbard model with spin-orbit interactions. To account for more general antiferromagnetic orders that go beyond the collinear N\'eel order, two different…
Through a systematic high resolution angle-resolved photoemission study of the iron pnictide compounds (Ba,Sr)Fe$_2$As$_2$, we show that the electronic structures of these compounds are significantly reconstructed across the spin density…
We have studied electronic and magnetic structures of K$_{0.8+x}$Fe$_{1.6}$Se$_2$ by performing the first-principles electronic structure calculations. The ground state of the Fe-vacancies ordered K$_{0.8}$Fe$_{1.6}$Se$_2$ is found to be a…
The electronic structure of $\beta$-Ti$_{6}$Sn$_{5}$ has been studied based on the density functional theory within the local-density approximation. The calculation indicates that $\beta$-Ti$_{6}$Sn$_{5}$ is very close to ferromagnetic…
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…
The electronic structures of Ba(Fe,Ru)$_2$As$_2$ and Sr(Fe,Ir)$_2$As$_2$ are investigated using density functional calculations. We find that these systems behave as coherent alloys from the electronic structure point of view. In…
We report studies of CaCo{1.86}As2 single crystals. The electronic structure is probed by angle-resolved photoemission spectroscopy (ARPES) measurements of CaCo{1.86}As2 and by full-potential linearized augmented-plane-wave calculations for…
Based on first-principles FLAPW-GGA calculation, we have investigated electronic structure of newly discovered oxygen-free 38K superconductor Ba1-xKxFe2As2 in comparison with parent phase - tetragonal ternary iron arsenide BaFe2As2. The…
In the framework of density functional theory, the structural and magnetic properties of Fe$_{100-x}$Al$_x$ alloys (${5 \leq x \leq 25}$~at.\%) with the different structural order are investigated. Using the Korringa-Kohn-Rostoker Green's…
The rich novel materials class of iron based superconductors turned out to exhibit a very complex electronic structure, despite of the simplicity of their crystal structures. For various approaches to study the instability against magnetic…
Hexagonal MnTe emerges as a critical component in designing magnetic quantum heterostructures, calling for a detailed study. After finding a suitable combination of exchange-correlation functional and corrections, our study within {\em ab…
Elucidating the nature of the magnetic ground state of iron-based superconductors is of paramount importance in unveiling the mechanism behind their high temperature superconductivity. Until recently, it was thought that superconductivity…
Atomically-thin magnetic crystals have been recently isolated experimentally, greatly expanding the family of two-dimensional materials. In this Article we present an extensive comparative analysis of the electronic and magnetic properties…
We report electronic band structure calculations for Sr$_{4}$Ru$_{3}$O$_{10}$ that displays both ferromagnetic and metamagnetic behavior. The density functional calculations find the ground state to be ferromagnetic in agreement with the…
Metal carbides, nitrides, or carbonitrides of early transition metals, better known as MXenes, possess notable structural, electrical, and magnetic properties. Analyzing electronic structures by calculating structural stability, band…
The Ce$_2$Fe$_{17}$ intermetallic compound has been studied intensely for several decades; its low-temperature state is reported experimentally either as ferromagnetic or antiferromagnetic by different authors, with a measured ordering…
This review discusses and compares electronic spectra of new iron-based high-temperature superconductors (HTSC), as well as a number of chemically similar compounds. Particular attention is payed to iron chalcogenide K_{1-x}Fe_{2-y}Se_2,…
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…
We analyze the effects of chemical pressure induced by alkali metal substitution and uniaxial strain on magnetism in the A2Cr3As3 (A = Na, K, Rb, Cs) family of ternary arsenides with quasi-one dimensional structure. Within the framework of…