238 research outputs found
Optimized local modes for lattice dynamical applications
We present a new scheme for the construction of highly localized lattice
Wannier functions. The approach is based on a heuristic criterion for
localization and takes the symmetry constraints into account from the start. We
compare the local modes thus obtained with those generated by other schemes and
find that they also provide a better description of the relevant vibrational
subspace.Comment: 6 pages, ReVTeX, plus four postscript files for figure
First principles calculation of uniaxial magnetic anisotropy and magnetostriction in strained CMR films
We performed first - principles relativistic full-potential linearized
augmented plane wave calculations for strained tetragonal ferromagnetic
La(Ba)MnO with an assumed experimental structure of thin strained
tetragonal LaCaMnO (LCMO) films grown on SrTiO[001]
and LaAlO[001] substrates. The calculated uniaxial magnetic anisotropy
energy (MAE) values, are in good quantitative agreement with experiment for
LCMO films on SrTiO substrate. We also analyze the applicability of linear
magnetoelastic theory for describing the stain dependence of MAE, and estimate
magnetostriction coefficient .Comment: Talk given at APS99 Meeting, Atlanta, 199
Order parameter model for unstable multilane traffic flow
We discuss a phenomenological approach to the description of unstable vehicle
motion on multilane highways that explains in a simple way the observed
sequence of the phase transitions "free flow -> synchronized motion -> jam" as
well as the hysteresis in the transition "free flow synchronized motion".
We introduce a new variable called order parameter that accounts for possible
correlations in the vehicle motion at different lanes. So, it is principally
due to the "many-body" effects in the car interaction, which enables us to
regard it as an additional independent state variable of traffic flow. Basing
on the latest experimental data (cond-mat/9905216) we assume that these
correlations are due to a small group of "fast" drivers. Taking into account
the general properties of the driver behavior we write the governing equation
for the order parameter. In this context we analyze the instability of
homogeneous traffic flow manifesting itself in both of the mentioned above
phase transitions where, in addition, the transition "synchronized motion ->
jam" also exhibits a similar hysteresis. Besides, the jam is characterized by
the vehicle flows at different lanes being independent of one another. We
specify a certain simplified model in order to study the general features of
the car cluster self-formation under the phase transition "free flow
synchronized motion". In particular, we show that the main local parameters of
the developed cluster are determined by the state characteristics of vehicle
motion only.Comment: REVTeX 3.1, 10 pages with 10 PostScript figure
quasiharmonic equations of state for dynamically-stabilized soft-mode materials
We introduce a method for treating soft modes within the analytical framework
of the quasiharmonic equation of state. The corresponding double-well
energy-displacement relation is fitted to a functional form that is harmonic in
both the low- and high-energy limits. Using density-functional calculations and
statistical physics, we apply the quasiharmonic methodology to solid periclase.
We predict the existence of a B1--B2 phase transition at high pressures and
temperatures
The effects of interface morphology on Schottky barrier heights: a case study on Al/GaAs(001)
The problem of Fermi-level pinning at semiconductor-metal contacts is
readdressed starting from first-principles calculations for Al/GaAs. We give
quantitative evidence that the Schottky barrier height is very little affected
by any structural distortions on the metal side---including elongations of the
metal-semiconductor bond (i.e. interface strain)---whereas it strongly depends
on the interface structure on the semiconductor side. A rationale for these
findings is given in terms of the interface dipole generated by the ionic
effective charges.Comment: 5 pages, latex file, 2 postscript figures automatically include
Recommended from our members
Molecular effects in the neutrino mass determination from beta-decay of the tritium molecule
Molecular final state energies and transition probabilities have been computed for beta-decay of the tritium molecule. The results are of sufficient accuracy to make a determination of the electron neutrino rest mass with an error not exceeding a few tenths of an electron volt. Effects of approximate models of tritium beta-decay on the neutrino mass determination are discussed. 14 refs., 3 figs., 1 tab
Te covered Si(001): a variable surface reconstruction
At a given temperature, clean and adatom covered silicon surfaces usually
exhibit well-defined reconstruction patterns. Our finite temperature ab-initio
molecular dynamics calculations show that the tellurium covered Si(001) surface
is an exception. Soft longitudinal modes of surface phonons due to the strongly
anharmonic potential of the bridged tellurium atoms prevent the reconstruction
structure from attaining any permanent, two dimensional periodic geometry. This
explains why experiments attempting to find a definite model for the
reconstruction have reached conflicting conclusions.Comment: 4 pages, 3 gif figure
Systematic generation of finite-range atomic basis sets for linear-scaling calculations
Basis sets of atomic orbitals are very efficient for density functional
calculations but lack a systematic variational convergence.
We present a variational method to optimize numerical atomic orbitals using a
single parameter to control their range.
The efficiency of the basis generation scheme is tested and compared with
other schemes for multiple zeta basis sets.
The scheme shows to be comparable in quality to other widely used schemes
albeit offering better performance for linear-scaling computations
Carbon antisite clusters in SiC: a possible pathway to the D_{II} center
The photoluminescence center D_{II} is a persistent intrinsic defect which is
common in all SiC polytypes. Its fingerprints are the characteristic phonon
replicas in luminescence spectra. We perform ab-initio calculations of
vibrational spectra for various defect complexes and find that carbon antisite
clusters exhibit vibrational modes in the frequency range of the D_{II}
spectrum. The clusters possess very high binding energies which guarantee their
thermal stability--a known feature of the D_{II} center. The di-carbon antisite
(C_{2})_{Si} (two carbon atoms sharing a silicon site) is an important building
block of these clusters.Comment: RevTeX 4, 6 pages, 3 figures Changes in version 2: Section headings,
footnote included in text, vibrational data now given for neutral
split-interstitial, extended discussion of the [(C_2)_Si]_2 defect incl.
figure Changes version 3: Correction of binding energy for 3rd and 4th carbon
atom at antisite; correction of typo
First-principles study of stability and vibrational properties of tetragonal PbTiO_3
A first-principles study of the vibrational modes of PbTiO_3 in the
ferroelectric tetragonal phase has been performed at all the main symmetry
points of the Brillouin zone (BZ). The calculations use the local-density
approximation and ultrasoft pseudopotentials with a plane-wave basis, and
reproduce well the available experimental information on the modes at the Gamma
point, including the LO-TO splittings. The work was motivated in part by a
previously reported transition to an orthorhombic phase at low temperatures
[(J. Kobayashi, Y. Uesu, and Y. Sakemi, Phys. Rev. B {\bf 28}, 3866 (1983)]. We
show that a linear coupling of orthorhombic strain to one of the modes at Gamma
plays a role in the discussion of the possibility of this phase transition.
However, no mechanical instabilities (soft modes) are found, either at Gamma or
at any of the other high-symmetry points of the BZ.Comment: 8 pages, two-column style with 3 postscript figures embedded. Uses
REVTEX and epsf macros. Also available at
http://www.physics.rutgers.edu/~dhv/preprints/index.html#ag_pbt
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