Related papers: Atomistic origin of doping-enhanced rapid crystall…
X-ray absorption fine-structure (XAFS) measurements supported by {\em ab initio} computations within the density functional theory (DFT) are employed to systematically characterize Fe-doped as well as Fe and Si-co-doped films grown by…
FeSe(11) family has a simple crystal structure belonging to iron-based superconductors (FBS) and has many stable phases including hexagonal and tetragonal structures, but only the tetragonal phase exhibits the superconductivity. In this…
While Si is an effective insertion type anode for Li-ion batteries, crystalline Si has been shown to be unsuitable for Na and Mg storage due, in particular, to insufficient binding strength. It has recently been reported that Si nanowires…
Co-adsorption of Bi and Sb on Ag(111) at room temperature yields a single-layer Bi(1-x)Sb(x) alloy with a rectangular 3xsqrt(3) structure containing four atoms per unit cell (2/3 ML total coverage) and lacking long-range chemical order. We…
We have explored, computationally and experimentally, the magnetic properties of \fecob{} alloys. Calculations provide a good agreement with experiment in terms of the saturation magnetization and the magnetocrystalline anisotropy energy…
Ab initio molecular-dynamics simulations have been used to investigate the structure, dynamics and electronic properties of the liquid alloy Ag(1-x)Se(x) at 1350 K and at the three compositions x=0.33, 0.42 and 0.65. The calculations are…
Attaining low resistivity AlGaN layers is the keystone to improve the efficiency of light emitting devices in the ultraviolet spectral range. Here, we present a microstructural analysis of Ge-doped AlGaN samples with Al mole fraction from…
We investigated the superconducting transition and the pinning properties of undoped and Ag-doped FeSe0.94 at magnetic fields up to 14 T. It was established that due to Ag addition the hexagonal phase formation in melted FeSe0.94 samples is…
Fe-B-Si system is a matrix for synthesis of new functional materials with exceptional magnetic and mechanical properties. Progress in this area is associated with the search for optimal doping conditions. This theoretical and experimental…
Clarifying the impact of Fe doping on the structural and superconducting properties of MgB2 is crucial, considering that iron is commonly used as a sheath material for the fabrication of metal-clad MgB2 wires and tapes. To date the effects…
In this work, we report the growth of a single mixed Bi$_{1-x}$Sb$_x$ layer, with diverse stoichiometries, on a Ag(111) substrate. The atomic geometry has been thoroughly investigated by low energy electron diffraction, scanning tunneling…
In this work, the interaction of n-type dopants in Si doped (AlxGa1-x)2O3 films with varying Al content over the entire composition range (x = 0-100%) was analyzed using atom probe tomography. An almost uniform dopant distribution with…
Doping properties of Bi, Cr and Ag dopants in thermoelectric and topological materials PbTe and SnTe are analyzed based on density functional theory calculations in the local density approximations and the large supercell method. In…
Superconductivity up to 30 K in charge neutrally doped BaFe2[As(1-x)P(x)]2 has been ascribed to chemical pressure, caused by the shrinking unit cell. But the latter induces no superconductivity in [Ba(1-x)Sr(x)]Fe2As2 in spite of the same…
We have investigated the influence of B - site doping on the crystal and magnetic structure in $La_{0.5}Ca_{0.5}Mn_{1-x}B_{x}O_{3}$ (B= Fe, Ru, Al and Ga) compounds using neutron diffraction, SANS, magnetization and resistivity techniques.…
Explosive crystallization (EC) is often observed when using nanosecond-pulsed melt laser annealing (MLA) in amorphous silicon (Si) and germanium (Ge). The solidification velocity in EC is so fast that a diffusion-less crystallization can be…
We study the thermoelectric properties of Te-doped FeSb2 nanostructured samples. Four samples of stoichiometry FeSb1.84Te0.16 were prepared by a hot press method at temperatures of 200, 400, 500, and 600 oC. Te-doping enhances the…
The structural stability, electronic structure, and bonding characteristics of the silver-doped boron cluster B18Ag2 were investigated using density functional theory (DFT) combined with global optimization techniques. Basin-hopping…
Here we present linear and circular polarized soft x-ray absorption spectroscopy (XAS) data at the Ce $M_{4,5}$ edges of the electron (Ir) and hole-doped (Re) Kondo semiconductor CeOs$_2$Al$_{10}$. Both substitutions have a strong impact on…
Global geometry optimization and time-dependent density functional theory calculations have been used to study the structural evolution and optical properties of (AgAu)n (n=2-6) nanoalloys both as individual clusters and as clusters…