Related papers: Be and Be-related impurities in diamond: density f…
The electronic and magnetic properties of neutral substitutional transition-metal dopants in dia- mond are calculated within density functional theory using the generalized gradient approximation to the exchange-correlation potential. Ti…
As one of the most abundant interstitial elements, nitrogen (N) is effective in improving yield strength of metallic materials, due to interstitial solid solution strengthening. Doping N can substantially enhance the yield strength but…
We calculate the density of states (DOS) and the Mulliken population of the diamond and the co-doped diamonds with different concentrations of lithium (Li) and phosphorus (P) by the method of the density functional theory, and analyze the…
The abundance of beryllium in the oldest, most metal-poor stars acts as a probe of early star formation and Galactic chemical evolution. We have analyzed high-resolution, high signal-to-noise Keck/HIRES spectra of 24 stars with [Fe/H] from…
The study of Be in stars of differing metal content can elucidate the formation mechanisms and the Galactic chemical evolution of Be. We have obtained high-resolution, high signal-to-noise spectra of the resonance lines of Be II in eight…
Using first principle electronic structure calculations we investigated the role of substitutional doping of B,N,P,Al and vacancies (${\cal V}$) in diamond (X$_{\alpha}$C$_{1-\alpha}$). In the heavy doping regime, at about $\sim 1-6%$…
The most energetically favourable accommodation processes for common impurities and alloying elements in Be metal and Be-Fe-Al intermetallics were investigated using atomic scale simulations. Fe additions, combined with suitable heat…
We theoretically investigate the possibility of establishing ferromagnetism in the topological insulator Bi2Se3 via magnetic doping of 3d transition metal elements. The formation energies, charge states, band structures, and magnetic…
All inorganic halide perovskites offer promising optoelectronic properties at low cost, but their structural softness and thermal instability limit applications. Density functional theory using the FP-LAPW method (WIEN2k) was used to study…
We have found that a beryllium (Be) atom on nanostructured materials with H2 molecules generates a Kubas-like dihydrogen complex [H. Lee et al. arXiv:1002.2247v1 (2010)]. Here, we investigate the feasibility of Be-decorated fullerenes for…
Beryllium is not destroyed as easily as Li, so the abundances of Li and Be together can tell us more about the internal physical processes in stars than either element can alone. We have obtained high-resolution (45,000) and high…
A new doping mechanism is described, whereby a doping impurity does not simply transfer charge to the bands of a host semiconductor or semimetal, but rearranges the core energy levels deep in the valence band of the host. This, in turn,…
In this systematic density functional theory study, we compare a standard gradient corrected functional (PBE) with a long-range hybrid functional (HSE06), with and without correction for the dispersion forces, relatively to their ability to…
We carried out a first principles investigation on the microscopic properties of nickel-related defect centers in diamond. Several configurations, involving substitutional and interstitial nickel impurities, have been considered either in…
The light elements, Li, Be, and B, provide tracers for many aspects of astronomy including stellar structure, Galactic evolution, and cosmology. We have taken spectra of Be in 117 metal-poor stars ranging in metallicity from [Fe/H] = -0.5…
Boron-doped diamond crystals (BDD, C$_{1-x}$B$_{x}$) exhibit exceptional mechanical strength, electronic tunability, and resistance to radiation damage. This makes them promising materials for use in gamma-ray crystal-based light sources.…
The use of diamond color centers such as the nitrogen-vacancy (NV) center is increasingly enabling quantum sensing and computing applications. Novel concepts like cavity coupling and readout, laser threshold magnetometry and multi-pass…
Insulating FeGa$_3$ poses peculiar puzzles beyond the occurrence of an electronic gap in an intermetallic compound. This Fe-based material has a very distinctive structural characteristic with the Fe atoms occurring in dimers. The…
This research study the sol/gel synthesis of lithium-doped barium stannate titanate BaTi0.89Sn0.11O3 (BTS11) and investigates how varying composition with lithium affect its structural, morphological, ferroelectric, optical, and electrical…
We present observations of the Be II 313.0 nm resonance doublet in 14 halo and old disk stars with metallicities ranging from [Fe/H]=-0.4 to about -3.0 obtained with the CASPEC spectrograph of the ESO 3.6m telescope at a FWHM about 8.6 km/s…