955 research outputs found
Effect of uniaxial strain on plasmon excitations in graphene
Uniaxial strain is known to modify significantly the electronic properties of
graphene, a carbon single layer of atomic width. Here, we study the effect of
applied strain on the composite excitations arising from the coupling of charge
carriers and plasmons in graphene, i.e. the plasmarons. Specifically, we
predict that the plasmaron energy dispersion, which has been recently observed
experimentally in unstrained graphene, is shifted and broadened by applied
uniaxial strain. Thus, strain constitutes an additional parameter which may be
useful to tune graphene properties in plasmaronic devices.Comment: Invited oral lecture at the 23rd AIRAPT International Conference on
"High Pressure Science and Technology", Mumbai (India), September 25-30,
2011. To be published in J. Phys.: Conf. Series (2012
van der Waals density functionals built upon the electron-gas tradition: Facing the challenge of competing interactions
The theoretical description of sparse matter attracts much interest, in
particular for those ground-state properties that can be described by density
functional theory (DFT). One proposed approach, the van der Waals density
functional (vdW-DF) method, rests on strong physical foundations and offers
simple yet accurate and robust functionals. A very recent functional within
this method called vdW-DF-cx [K. Berland and P. Hyldgaard, Phys. Rev. B 89,
035412] stands out in its attempt to use an exchange energy derived from the
same plasmon-based theory from which the nonlocal correlation energy was
derived. Encouraged by its good performance for solids, layered materials, and
aromatic molecules, we apply it to several systems that are characterized by
competing interactions. These include the ferroelectric response in PbTiO,
the adsorption of small molecules within metal-organic frameworks (MOFs), the
graphite/diamond phase transition, and the adsorption of an aromatic-molecule
on the Ag(111) surface. Our results indicate that vdW-DF-cx is overall well
suited to tackle these challenging systems. In addition to being a competitive
density functional for sparse matter, the vdW-DF-cx construction presents a
more robust general purpose functional that could be applied to a range of
materials problems with a variety of competing interactions
Electron self-energy in A3C60 (A=K, Rb): Effects of t1u plasmon in GW approximation
The electron self-energy of the t1u states in A3C60 (A=K, Rb) is calculated
using the so-called GW approximation. The calculation is performed within a
model which considers the t1u charge carrier plasmon at 0.5 eV and takes into
account scattering of the electrons within the t1u band. A moderate reduction
(35 %) of the t1u band width is obtained.Comment: 4 pages, revtex, 1 figure more information at
http://www.mpi-stuttgart.mpg.de/dokumente/andersen/fullerene
From electronic structure to catalytic activity: A single descriptor for adsorption and reactivity on transition-metal carbides
Adsorption and catalytic properties of the polar (111) surface of
transition-metal carbides (TMC's) are investigated by density-functional
theory. Atomic and molecular adsorption are rationalized with the
concerted-coupling model, in which two types of TMC surface resonances (SR's)
play key roles. The transition-metal derived SR is found to be a single
measurable descriptor for the adsorption processes, implying that the
Br{\o}nsted-Evans-Polanyi relation and scaling relations apply. This gives a
picture with implications for ligand and vacancy effects and which has a
potential for a broad screening procedure for heterogeneous catalysts.Comment: 5 pages, 3 figure
Van der Waals Density Functional for General Geometries
A scheme within density functional theory is proposed that provides a
practical way to generalize to unrestricted geometries the method applied with
some success to layered geometries [H. Rydberg, et al., Phys. Rev. Lett. 91,
126402 (2003)]. It includes van der Waals forces in a seamless fashion. By
expansion to second order in a carefully chosen quantity contained in the long
range part of the correlation functional, the nonlocal correlations are
expressed in terms of a density-density interaction formula. It contains a
relatively simple parametrized kernel, with parameters determined by the local
density and its gradient. The proposed functional is applied to rare gas and
benzene dimers, where it is shown to give a realistic description.Comment: 4 pages, 4 figure
Neonatal Vitamin D Levels in Relation to Risk of Overweight at 7 Years in the Danish D-Tect Case-Cohort Study
Background: Vitamin D level in pregnancy may be associated with risk of overweight in the offspring later in life. Methods: In a case-cohort study based on Danish biobanks and registers we examined the association between 25-hydroxy-vitamin D (25(OH)D) level at birth and overweight at 7 years. Cases of overweight (n = 871) were randomly selected among 7-year-old children from the Copenhagen School Health Records Register (CSHRR) with a BMI above the 90th percentile. The cohort (n = 1,311) was a random sample selected among all Danish children born during the same period. Neonatal 25(OH)D was measured in dried blood spots. Results: 25(OH)D3 exhibited the expected seasonal variation. Median level of 25(OH)D3 was 20.6 (11.9-33.3) nmol/l in the overweight group and 23.4 (13.5-34.3) nmol/l in the cohort. We found no association between neonatal 25(OH)D3 level and risk of overweight at age 7 years, neither in the crude model (OR (CI) 1.00 (0.99; 1.00)) nor in a model adjusted for maternal ethnicity, educational level, civil status, parity, season and year of birth, and offspring ponderal index (OR (CI) 1.00 (0.99; 1.01)). Conclusion: Risk of overweight at 7 years of age was not associated with vitamin D level at birth
Temperature dependent effective mass renormalization in a Coulomb Fermi liquid
We calculate numerically the quasiparticle effective mass (m*)
renormalization as a function of temperature and electron density in two- and
three-dimensional electron systems with long-range Coulomb interaction. In two
dimensions, the leading temperature correction is linear and positive with the
slope being a universal density independent number in the high density limit.
We predict an enhancement of the effective mass at low temperatures and a
non-monotonic temperature dependence at higher temperatures (T/T_F ~ 0.1) with
the peak shifting toward higher temperatures as density decreases. In three
dimensions, we find that the effective mass temperature dependence is nonlinear
and non-universal, and depends on the electron density in a complicated way. At
very high densities, the leading correction is positive, while at lower
densities it changes sign and the effective mass decreases monotonically from
its zero temperature value with increasing temperature
The on-top pair-correlation density in the homogeneous electron liquid
The ladder theory, in which the Bethe-Goldstone equation for the effective
potential between two scattering particles plays a central role, is well known
for its satisfactory description of the short-range correlations in the
homogeneous electron liquid. By solving exactly the Bethe-Goldstone equation in
the limit of large transfer momentum between two scattering particles, we
obtain accurate results for the on-top pair-correlation density , in both
three dimensions and two dimensions. Furthermore, we prove, in general, the
ladder theory satisfies the cusp condition for the pair-correlation density
at zero distance .Comment: 8 pages, 4 figure
Dissociative adsorption of NO upon AI(111): Orientation dependent charge transfer and chemisorption reaction dynamics.
In order to clarify the underlying mechanism of the initial oxidation of aluminum, the reaction between a heteronuclear diatomic molecule, nitric oxide, and the Al(111) surface was studied. It was shown that the reaction of NO with aluminum is a two-step process including a change of the orientation of the molecule with respect to the surface
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