3,379 research outputs found
Ab-initio calculation of the effect of stress on the chemical activity of graphene
Graphene layers are stable, hard, and relatively inert. We study how tensile
stress affects and bonds and the resulting change in the
chemical activity. Stress affects more strongly bonds that can become
chemically active and bind to adsorbed species more strongly. Upon stretch,
single C bonds are activated in a geometry mixing and ; an
intermediate state between and bonding. We use ab-initio
density functional theory to study the adsorption of hydrogen on large clusters
and 2D periodic models for graphene. The influence of the exchange-correlation
functional on the adsorption energy is discussed
Strongly correlated fermions on a kagome lattice
We study a model of strongly correlated spinless fermions on a kagome lattice
at 1/3 filling, with interactions described by an extended Hubbard Hamiltonian.
An effective Hamiltonian in the desired strong correlation regime is derived,
from which the spectral functions are calculated by means of exact
diagonalization techniques. We present our numerical results with a view to
discussion of possible signatures of confinement/deconfinement of fractional
charges.Comment: 10 pages, 10 figure
Quantum fluctuations in the effective pseudospin-1/2 model for magnetic pyrochlore oxides
The effective quantum pseudospin-1/2 model for interacting rare-earth
magnetic moments, which are locally described with atomic doublets, is studied
theoretically for magnetic pyrochlore oxides. It is derived microscopically for
localized Pr^{3+} 4f moments in Pr_2TM_2O_7 (TM = Zr, Sn, Hf, and Ir) by
starting from the atomic non-Kramers magnetic doublets and performing the
strong-coupling perturbation expansion of the virtual electron transfer between
the Pr 4f and O 2p electrons. The most generic form of the nearest-neighbor
anisotropic superexchange pseudospin-1/2 Hamiltonian is also constructed from
the symmetry properties, which is applicable to Kramers ions Nd^{3+}, Sm^{3+},
and Yb^{3+} potentially showing large quantum effects. The effective model is
then studied by means of a classical mean-field theory and the exact
diagonalization on a single tetrahedron and on a 16-site cluster. These
calculations reveal appreciable quantum fluctuations leading to quantum phase
transitions to a quadrupolar state as a melting of spin ice for the Pr^{3+}
case. The model also shows a formation of cooperative quadrupole moment and
pseudospin chirality on tetrahedrons. A sign of a singlet quantum spin ice is
also found in a finite region in the space of coupling constants. The relevance
to the experiments is discussed.Comment: 18 pages including 14 figures; Comparison with the magnetization
curve on Pr2Ir2O7 included; to appear in Phys. Rev.
Percolative conductivity in alkaline earth silicate melts and glasses
Ion conducting glasses and melts show a threshold
behaviour in dc conductivity near , with conductivities increasing
linearly at . We show that the behaviour can be traced to a rigid
() elastic phase transition near . In the
floppy phase, conductivity enhancement is traced to increased mobility or
diffusion of carriers as the modified network elastically softens.Comment: 15 pages, 5 figures. Europhysics Letters (2003), in pres
Structure and optical properties of high light output halide scintillators
Structural and optical properties of several high light output halide
scintillators and closely related materials are presented based on first
principles calculations. The optical properties are based on the Engel-Vosko
generalized gradient approximation and the recently developed density
functional of Tran and Blaha. The materials investigated are BaBr, BaIBr,
BaCl, BaF, BaI, BiI, CaI, Cs_6_2_5_2_5_2_5_2_5_2_5_3_3_2_3_4_4$, most of these halides are highly isotropic from an
optical point of view even though in many cases the crystal structures and
other properties are not. This general result is rationalized in terms of
halide chemistry. Implications for the development of ceramic halide
scintillators are discussed
Realizing Colloidal Artificial Ice on Arrays of Optical Traps
We demonstrate how a colloidal version of artificial ice can be realized on
optical trap lattices. Using numerical simulations, we show that this system
obeys the ice rules and that for strong colloid-colloid interactions, an
ordered ground state appears. We show that the ice rule ordering can occur for
systems with as few as twenty-four traps and that the ordering transition can
be observed at constant temperature by varying the barrier strength of the
traps.Comment: 4 pages, 3 postscript figures; version to appear in Phys. Rev. Let
Effective masses for zigzag nanotubes in magnetic fields
We consider the Schr\"odinger operator with a periodic potential on quasi-1D
models of zigzag single-wall carbon nanotubes in magnetic field. The spectrum
of this operator consists of an absolutely continuous part (intervals separated
by gaps) plus an infinite number of eigenvalues with infinite multiplicity. We
obtain identities and a priori estimates in terms of effective masses and gap
lengths
Impurity induced spin-orbit coupling in graphene
We study the effect of impurities in inducing spin-orbit coupling in
graphene. We show that the sp3 distortion induced by an impurity can lead to a
large increase in the spin-orbit coupling with a value comparable to the one
found in diamond and other zinc-blende semiconductors. The spin-flip scattering
produced by the impurity leads to spin scattering lengths of the order found in
recent experiments. Our results indicate that the spin-orbit coupling can be
controlled via the impurity coverage.Comment: 4 pages, 6 figure
On confined fractional charges: a simple model
We address the question whether features known from quantum chromodynamics
(QCD) can possibly also show up in solid-state physics. It is shown that
spinless fermions of charge on a checkerboard lattice with nearest-neighbor
repulsion provide for a simple model of confined fractional charges. After
defining a proper vacuum the system supports excitations with charges
attached to the ends of strings. There is a constant confining force acting
between the fractional charges. It results from a reduction of vacuum
fluctuations and a polarization of the vacuum in the vicinity of the connecting
strings.Comment: 5 pages, 3 figure
Broad boron sheets and boron nanotubes: An ab initio study of structural, electronic, and mechanical properties
Based on a numerical ab initio study, we discuss a structure model for a
broad boron sheet, which is the analog of a single graphite sheet, and the
precursor of boron nanotubes. The sheet has linear chains of sp hybridized
sigma bonds lying only along its armchair direction, a high stiffness, and
anisotropic bonds properties. The puckering of the sheet is explained as a
mechanism to stabilize the sp sigma bonds. The anisotropic bond properties of
the boron sheet lead to a two-dimensional reference lattice structure, which is
rectangular rather than triangular. As a consequence the chiral angles of
related boron nanotubes range from 0 to 90 degrees. Given the electronic
properties of the boron sheets, we demonstrate that all of the related boron
nanotubes are metallic, irrespective of their radius and chiral angle, and we
also postulate the existence of helical currents in ideal chiral nanotubes.
Furthermore, we show that the strain energy of boron nanotubes will depend on
their radii, as well as on their chiral angles. This is a rather unique
property among nanotubular systems, and it could be the basis of a different
type of structure control within nanotechnology.Comment: 16 pages, 17 figures, 2 tables, Versions: v1=preview, v2=first final,
v3=minor corrections, v4=document slightly reworke
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