234 research outputs found
Static dielectric response and Born effective charge of BN nanotubes from {\it ab initio} finite electric field calculations
{\it Ab initio} investigations of the full static dielectric response and
Born effective charge of BN nanotubes (BN-NTs) have been performed for the
first time using finite electric field method. It is found that the ionic
contribution to the static dielectric response of BN-NTs is substantial and
also that a pronounced chirality-dependent oscillation is superimposed on the
otherwise linear relation between the longitudinal electric polarizability and
the tube diameter (), as for a thin dielectric cylinderical shell. In
contrast, the transverse dielectric response of the BN-NTs resemble the
behavior of a thin (non-ideal) conducting cylindrical shell of a diameter of
\AA, with a screening factor of 2 for the inner electric field. The
medium principal component of the Born effective charge corresponding
to the transverse atomic displacement tangential to the BN-NT surface, has a
pronounced -dependence (but independent of chirality), while the large
longitudinal component exhibits a clear chirality dependence (but
nearly -independent), suggesting a powerful way to characterize the diameter
and chirality of a BN-NT.Comment: submitted to PR
Structural distortions and model Hamiltonian parameters: from LSDA to a tight-binding description of LaMnO_3
The physics of manganites is often described within an effective two-band
tight-binding (TB) model for the Mn e_g electrons, which apart from the kinetic
energy includes also a local "Hund's rule" coupling to the t_{2g} core spin and
a local coupling to the Jahn-Teller (JT) distortion of the oxygen octahedra. We
test the validity of this model by comparing the energy dispersion calculated
for the TB model with the full Kohn-Sham band-structure calculated within the
local spin-density approximation (LSDA) to density functional theory. We
analyze the effect of magnetic order, JT distortions, and "GdFeO_3-type"
tilt-rotations of the oxygen octahedra. We show that the hopping amplitudes are
independent of magnetic order and JT distortions, and that both effects can be
described with a consistent set of model parameters if hopping between both
nearest and next-nearest neighbors is taken into account. We determine a full
set of model parameters from the density functional theory calculations, and we
show that both JT distortions and Hund's rule coupling are required to obtain
an insulating ground state within LSDA. Furthermore, our calculations show that
the "GdFeO_3-type" rotations of the oxygen octahedra lead to a substantial
reduction of the hopping amplitudes but to no significant deviation from the
simple TB model.Comment: replaced with final (published) version with improved presentatio
Pressure-induced enhancement of superconductivity and superconducting-superconducting transition in CaC
We measured the electrical resistivity, , of superconducting
CaC at ambient and high pressure up to 16 GPa. For 8 GPa, we found
a large increase of with pressure from 11.5 up to 15.1 K. At 8 GPa,
drops and levels off at 5 K above 10 GPa. Correspondingly, the residual
increases by 200 times and the behavior
becomes flat. The recovery of the pristine behavior after depressurization is
suggestive of a phase transition at 8 GPa between two superconducting phases
with good and bad metallic properties, the latter with a lower and more
static disorder
Protective effect of TNF-α and IL-1β inhibitor FR167653 on ischemia- reperfusion injury in rat small intestinal transplantation
Interplay between Nitrogen Dopants and Native Point Defects in Graphene
To understand the interaction between nitrogen dopants and native point
defects in graphene, we have studied the energetic stability of N-doped
graphene with vacancies and Stone-Wales (SW) defect by performing the density
functional theory calculations. Our results show that N substitution
energetically prefers to occur at the carbon atoms near the defects, especially
for those sites with larger bond shortening, indicating that the defect-induced
strain plays an important role in the stability of N dopants in defective
graphene. In the presence of monovacancy, the most stable position for N dopant
is the pyridinelike configuration, while for other point defects studied (SW
defect and divacancies) N prefers a site in the pentagonal ring. The effect of
native point defects on N dopants is quite strong: While the N doping is
endothermic in defect-free graphene, it becomes exothermic for defective
graphene. Our results imply that the native point defect and N dopant attract
each other, i.e., cooperative effect, which means that substitutional N dopants
would increase the probability of point defect generation and vice versa. Our
findings are supported by recent experimental studies on the N doping of
graphene. Furthermore we point out possibilities of aggregation of multiple N
dopants near native point defects. Finally we make brief comments on the effect
of Fe adsorption on the stability of N dopant aggregation.Comment: 10 pages, 5 figures. Figure 4(g) and Figure 5 are corrected. One
additional table is added. This is the final version for publicatio
Anomalous Hall Effect and Magnetic Monopoles in Momentum-Space
Efforts to find the magnetic monopole in real space have been made in cosmic
rays and in accelerators, but up to now there is no firm evidence for its
existence due to the very heavy mass GeV. However, we show that
the magnetic monopole can appear in the crystal-momentum space of solids in the
accessible low energy region (eV) in the context of the anomalous
Hall effect. We report experimental results together with first-principles
calculations on the ferromagnetic crystal SrRuO that provide evidence for
the magnetic monopole in the crystal-momentum space.Comment: 4 figures, the supporting-online-materails are include
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