Related papers: Electronic structure and magnetism for FeSi$_{(1-x…

The physical properties of the semiconductor FeSi with very narrow band gap, anomalous behavior of the magnetic susceptibility and metal-insulator transition at elevated temperatures attract gross interest due to the still controversial…

Local density calculations of the electronic structure of FeSi, FeSi_{1-x}Al_x and Fe_{1-x}Ir_xSi systems in the B20 structure are presented. Pure FeSi has a semi-conducting gap of 6 mRy at 0 K. Effects of temperature (T) in terms of…

We report thermoelectric studies of FeS$_{1-x}$Se$_x$ ($x$ = 0, 0.06) superconducting single crystals that feature high irreversibility fields and critical current density $J_c$ comparable to materials with much higher superconducting…

The contrasting groundstates of isoelectronic and isostructural FeSi and FeGe can be explained within an extended local density approximation scheme (LDA+U) by an appropriate choice of the onsite Coulomb repulsion, $U$ on the Fe-sites. A…

The phase diagram of FeSi1-xGex, obtained from magnetic, thermal and transport measurements on single crystals, shows a first-order transition from a correlated electron semiconductor to a ferromagnetic metal at a critical concentration, x…

Ge$_{1-x}$Fe$_{x}$ (Ge:Fe) shows ferromagnetic behavior up to a relatively high temperature of 210 K, and hence is a promising material for spintronic applications compatible with Si technology. We have studied its electronic structure by…

The purpose of this work was to calculate the electronic band structure of Cd$_{1-x}$Fe$_x$Se. Ab-initio, calculations are performed in the Atomistix Toolkit program within the Density Functional Theory and Local Spin Density Approximation…

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…

We report density functional studies of the Fe$_{1-x}$Cu$_x$Se alloy done using supercell and coherent potential approximation methods. Magnetic behavior was investigated using the disordered local moment approach. We find that Cu occurs in…

We report anomalous physical properties of single-crystalline FeSi over a wide temperature range 1.8-400 K. X-ray diffraction, specific heat, and magnetization measurements indicate that the FeSi crystals synthesized in this study are of…

The strongly correlated material FeSi exhibits several unusual thermal, magnetic, and structural properties under varying pressure-temperature (P-T) conditions. It is a potential thermoelectric alloy and a materials of several geological…

Electronic structures of FeSi and Fe$_{1.02}$Si$_{0.98}$ under pressure (achieved through volume compression) have been investigated by using DFT+DMFT and KKR-CPA methods, respectively. The widening of band-gap with increasing pressure…

We study the electronic properties of the $\textrm{Fe}\textrm{Se}_{1-x}\textrm{Te}_x$ system ($x=0$, 0.25, 0.5, 0.75, and 1) from the perspective of X-ray spectroscopy and density functional theory (DFT). The analysis performed on the…

An extended investigation of the electronic phase diagram of FeSe$_{1-x}$ up to pressures of $p\simeq2.4$\,GPa by means of ac and dc magnetization, zero field muon spin rotation (ZF $\mu$SR), and neutron diffraction is presented. ZF $\mu$SR…

Iron based narrow gap semiconductors such as FeSi, FeSb2, or FeGa3 have received a lot of attention because they exhibit a large thermopower, as well as striking similarities to heavy fermion Kondo insulators. Many proposals have been…

A detailed magnetization study for the novel FeSe superconductor is carried out to investigate the behavior of the intrinsic magnetic susceptibility $\chi$ in the normal state with temperature and under hydrostatic pressure. The temperature…

The electronic structures of the Heusler type compounds Fe$_{3-x}V$_x$Si in the concentration range between x = 0 and x = 1 have been probed by photoemission spectroscopy (PES). The observed shift of Si 2p core- level and the main valence…

To study the microscopic electronic and magnetic interactions in the substoichiometric iron chalcogenide FeSe$_{1-x}$ which is observed to superconduct at x~1/8 up to $T_c$=27 K, we use first principles methods to study the Se vacancy in…

The electronic structures of Fe-doped III-V semiconductors were studied by first-principles supercell calculation. It was found that their electronic structures are basically the same as those of Mn-doped ones except that the extra electron…

The evolution of the electronic structure and magnetic properties with Co substitution for Fe in the solid solution Fe$_{1-x}$Co$_x$Ga$_3$ was studied by means of electrical resistivity, magnetization, ab-initio band structure calculations,…