705 research outputs found
Crystal engineering using functionalized adamantane
We performed a first principles investigation on the structural, electronic,
and optical properties of crystals made of chemically functionalized adamantane
molecules. Several molecular building blocks, formed by boron and nitrogen
substitutional functionalizations, were considered to build zincblende and
wurtzite crystals, and the resulting structures presented large bulk moduli and
cohesive energies, wide and direct bandgaps, and low dielectric constants
(low- materials). Those properties provide stability for such
structures up to room temperature, superior to those of typical molecular
crystals. This indicates a possible road map for crystal engineering using
functionalized diamondoids, with potential applications ranging from space
filling between conducting wires in nanodevices to nano-electro-mechanical
systems
A study of the Higgs and confining phases in Euclidean SU(2) Yang-Mills theories in 3d by taking into account the Gribov horizon
We study SU(2) three-dimensional Yang-Mills theories in presence of Higgs
fields in the light of the Gribov phenomenon. By restricting the domain of
integration in the functional integral to the first Gribov horizon, we are able
to discuss a kind of transition between the Higgs and the confining phase in a
semi-classical approximation. Both adjoint and fundamental representation for
the Higgs field are considered, leading to a different phase structure.Comment: 12 pages. Version accepted for publication in the EPJ
Stability of undissociated screw dislocations in zinc-blende covalent materials from first principle simulations
The properties of perfect screw dislocations have been investigated for
several zinc-blende materials such as diamond, Si, -SiC, Ge and GaAs, by
performing first principles calculations. For almost all elements, a core
configuration belonging to shuffle set planes is favored, in agreement with low
temperature experiments. Only for diamond, a glide configuration has the lowest
defect energy, thanks to an sp hybridization in the core
Comparison between classical potentials and ab initio for silicon under large shear
The homogeneous shear of the {111} planes along the direction of bulk
silicon has been investigated using ab initio techniques, to better understand
the strain properties of both shuffle and glide set planes. Similar
calculations have been done with three empirical potentials, Stillinger-Weber,
Tersoff and EDIP, in order to find the one giving the best results under large
shear strains. The generalized stacking fault energies have also been
calculated with these potentials to complement this study. It turns out that
the Stillinger-Weber potential better reproduces the ab initio results, for the
smoothness and the amplitude of the energy variation as well as the
localization of shear in the shuffle set
Electronic properties and hyperfine fields of nickel-related complexes in diamond
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 isolated configurations or forming complexes with other defects, such as
vacancies and boron and nitrogen dopants. The results, in terms of spin,
symmetry, and hyperfine fields, were compared with the available experimental
data on electrically active centers in synthetic diamond. Several microscopic
models, previously proposed to explain those data, have been confirmed by this
investigation, while some models could be discarded. We also provided new
insights on the microscopic structure of several of those centers.Comment: 21 pages, 8 figure
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