Related papers: Be and Be-related impurities in diamond: density f…
Electronic structure calculations are used to analyze the electronic and magnetic properties in {K$_{2}$Fe$_{4+x}$Se$_{5}$}. Fe atoms can be divided into two distinct groups. The $x{=}0$ (parent) compound forms an insulating, collinear,…
TM-doped IrTe2(TM=Mn, Fe, Co, Ni) compounds were synthesized by solid state reaction. Single crystal x-ray diffraction experiments indicate that part of the doped TM ions (TM=Fe, Co, and Ni) substitute for Ir, and the rest intercalate into…
Earlier studies have suggested that deviations from the local thermodynamic equilibrium (LTE) play a minor role in the formation of Be II 313 nm resonance lines in solar and stellar atmospheres. Recent improvements in the atomic data allow…
Electronic structures of the tetradymites, Bi$_2$Te$_3$, Bi$_2$Te$_2$Se and Bi$_2$Se$_3$, containing various dopants and vacancies, are studied using the first principles calculations methods. We focus on the possibility of formation of the…
First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…
Recent work on atomic-precision dopant incorporation technologies has led to the creation of both boron and aluminum $\delta$-doped layers in silicon with densities above the solid solubility limit. We use density functional theory to…
A density functional theory study of atomic defects and dopants in ternary Z-phase transition-metal nitrides CrMN with M=V, Nb, or Ta is presented. Various defect formation energies of native point defects and of substitutional atoms of…
The production of negative ions is of significant interest for applications including mass spectrometry, particle acceleration, material surface processing, and neutral beam injection for magnetic confinement fusion. Methods to improve the…
Boron-doped diamond (BDD) has attracted much attentions in semi-/super-conductor physics and electrochemistry, where the surface structures play crucial roles. Herein, we systematically re-examined the probable surface reconstructions of…
Motivated by recent experimental progress on iron-based ladder compounds, we study the doped two-orbital Hubbard model for the two-leg ladder BaFe$_2$S$_3$. The model is constructed by using {\it ab initio} hopping parameters and the ground…
Measurements of lithium abundances in solar-type stars have shown that standard models of stellar evolution are incapable of explaining the observed depletion as a function of stellar age. Beryllium is one of the lightest elements that can…
Determinations of beryllium abundance in stars, together with lithium, provide a key tool to investigate the so far poorly understood extra-mixing processes at work in stellar interiors. We measured Be in three open clusters,complementing…
Evidence of nematic effects in the mixed superconducting phase of slightly underdoped $\text{Ba}(\text{Fe}_{1-x}\text{Co}_x)_2\text{As}_2$ is reported. We have found strong in-plane resistivity anisotropy for crystals in different strain…
We have studied the magnetic and transport behavior of doped La0.65 A0.35 Mn0.95Fe0.05 O3 (A= Ca, Sr, Pb, Ba) compounds. All the compositions show ferromagnetic/metal to paramagnetic/insulator transition except the Pb doped sample which is…
Aims: To measure the beryllium abundance in two TO stars of the Globular Cluster NGC 6752, one oxygen rich and sodium poor, the other presumably oxygen poor and sodium rich. Be abundances in these stars are used to put on firmer grounds the…
We report measurements and calculations on the properties of the intermetallic compound Be$_5$Pt. High-quality polycrystalline samples show a nearly constant temperature dependence of the electrical resistivity over a wide temperature…
Owing to extremely large band gap of 5.5 eV and high thermal conductivity, diamond is recognized as the most important semiconductor. The superconductivity of polycrystalline diamond has always been reported, but there are also many…
We have studied the structure of $^4$He droplets doped with magnesium atoms using density functional theory. We have found that the solvation properties of this system strongly depend on the size of the $^4$He droplet. For small drops, Mg…
Using first-principles method within the framework of the density functional theory, we study the influence of native point defect on the structural and electronic properties of Bi$_2$Se$_3$. Se vacancy in Bi$_2$Se$_3$ is a double donor,…
Rare-earth doped barium zirconate (BaZrO$_3$) ceramics are of interest as proton-conducting and luminescent materials. Here, we report a study of dysprosium (Dy) and other relevant point defects in BaZrO$_3$ using hybrid density-functional…