150 research outputs found
First-principles study of lattice instabilities in the ferromagnetic martensite NiMnGa
The phonon dispersion relations and elastic constants for ferromagnetic
NiMnGa in the cubic and tetragonally distorted Heusler structures are
computed using density-functional and density-functional perturbation theory
within the spin-polarized generalized-gradient approximation. For
, the TA tranverse acoustic branch along and
symmetry-related directions displays a dynamical instability at a wavevector
that depends on . Through examination of the Fermi-surface nesting and
electron-phonon coupling, this is identified as a Kohn anomaly. In the parent
cubic phase the computed tetragonal shear elastic constant,
C=(CC)/2, is close to zero, indicating a marginal
elastic instability towards a uniform tetragonal distortion. We conclude that
the cubic Heusler structure is unstable against a family of energy-lowering
distortions produced by the coupling between a uniform tetragonal distortion
and the corresponding modulation. The computed relation between the
ratio and the modulation wavevector is in excellent agreement with
structural data on the premartensitic ( = 1) and martensitic ( =
0.94) phases of NiMnGa.Comment: submitted to Phys. Rev.
Equation of state and phonon frequency calculations of diamond at high pressures
The pressure-volume relationship and the zone-center optical phonon frequency
of cubic diamond at pressures up to 600 GPa have been calculated based on
Density Functional Theory within the Local Density Approximation and the
Generalized Gradient Approximation. Three different approaches, viz. a
pseudopotential method applied in the basis of plane waves, an all-electron
method relying on Augmented Plane Waves plus Local Orbitals, and an
intermediate approach implemented in the basis of Projector Augmented Waves
have been used. All these methods and approximations yield consistent results
for the pressure derivative of the bulk modulus and the volume dependence of
the mode Grueneisen parameter of diamond. The results are at variance with
recent precise measurements up to 140 GPa. Possible implications for the
experimental pressure determination based on the ruby luminescence method are
discussed.Comment: 10 pages, 6 figure
First Principles Calculation of Elastic Properties of Solid Argon at High Pressures
The density and the elastic stiffness coefficients of fcc solid argon at high
pressures from 1 GPa up to 80 GPa are computed by first-principles
pseudopotential method with plane-wave basis set and the generalized gradient
approximation (GGA). The result is in good agreement with the experimental
result recently obtained with the Brillouin spectroscopy by Shimizu et al.
[Phys. Rev. Lett. 86, 4568 (2001)]. The Cauchy condition was found to be
strongly violated as in the experimental result, indicating large contribution
from non-central many-body force. The present result has made it clear that the
standard density functional method with periodic boundary conditions can be
successfully applied for calculating elastic properties of rare gas solids at
high pressures in contrast to those at low pressures where dispersion forces
are important.Comment: 4 pages, 5 figures, submitted to PR
Premelting of Thin Wires
Recent work has raised considerable interest on the nature of thin metallic
wires. We have investigated the melting behavior of thin cylindrical Pb wires
with the axis along a (110) direction, using molecular dynamics and a
well-tested many-body potential. We find that---in analogy with cluster
melting---the melting temperature of a wire with radius is lower
than that of a bulk solid, , by . Surface melting
effects, with formation of a thin skin of highly diffusive atoms at the wire
surface, is observed. The diffusivity is lower where the wire surface has a
flat, local (111) orientation, and higher at (110) and (100) rounded areas. The
possible relevance to recent results on non-rupturing thin necks between an STM
tip and a warm surface is addressed.Comment: 10 pages, 4 postscript figures are appended, RevTeX, SISSA Ref.
131/94/CM/S
Diffusion of gold nanoclusters on graphite
We present a detailed molecular-dynamics study of the diffusion and
coalescence of large (249-atom) gold clusters on graphite surfaces. The
diffusivity of monoclusters is found to be comparable to that for single
adatoms. Likewise, and even more important, cluster dimers are also found to
diffuse at a rate which is comparable to that for adatoms and monoclusters. As
a consequence, large islands formed by cluster aggregation are also expected to
be mobile. Using kinetic Monte Carlo simulations, and assuming a proper scaling
law for the dependence on size of the diffusivity of large clusters, we find
that islands consisting of as many as 100 monoclusters should exhibit
significant mobility. This result has profound implications for the morphology
of cluster-assembled materials
An Effective-Medium Tight-Binding Model for Silicon
A new method for calculating the total energy of Si systems is presented. The
method is based on the effective-medium theory concept of a reference system.
Instead of calculating the energy of an atom in the system of interest a
reference system is introduced where the local surroundings are similar. The
energy of the reference system can be calculated selfconsistently once and for
all while the energy difference to the reference system can be obtained
approximately. We propose to calculate it using the tight-binding LMTO scheme
with the Atomic-Sphere Approximation(ASA) for the potential, and by using the
ASA with charge-conserving spheres we are able to treat open system without
introducing empty spheres. All steps in the calculational method is {\em ab
initio} in the sense that all quantities entering are calculated from first
principles without any fitting to experiment. A complete and detailed
description of the method is given together with test calculations of the
energies of phonons, elastic constants, different structures, surfaces and
surface reconstructions. We compare the results to calculations using an
empirical tight-binding scheme.Comment: 26 pages (11 uuencoded Postscript figures appended), LaTeX,
CAMP-090594-
First-principles characterization of a heteroceramic interface: ZrO2(001) deposited on an alpha-Al2O3(1(1)over-bar02) substrate
Production of Υ(nS) mesons in Pb+Pb and pp collisions at 5.02 TeV
A measurement of the production of vector bottomonium states,
Υ
(
1S
)
,
Υ
(
2S
)
, and
Υ
(
3S
)
, in
Pb
+
Pb
and
p
p
collisions at a center-of-mass energy per nucleon pair of 5.02 TeV is presented. The data correspond to integrated luminosities of
1.38
nb
−
1
of
Pb
+
Pb
data collected in 2018,
0.44
nb
−
1
of
Pb
+
Pb
data collected in 2015, and
0.26
fb
−
1
of
p
p
data collected in 2017 by the ATLAS detector at the Large Hadron Collider. The measurements are performed in the dimuon decay channel for transverse momentum
p
μ
μ
T
<
30
GeV
, absolute rapidity
|
y
μ
μ
|
<
1.5
, and
Pb
+
Pb
event centrality 0–80%. The production rates of the three bottomonium states in
Pb
+
Pb
collisions are compared with those in
p
p
collisions to extract the nuclear modification factors as functions of event centrality,
p
μ
μ
T
, and
|
y
μ
μ
|
. In addition, the suppression of the excited states relative to the ground state is studied. The results are compared with theoretical model calculations
VIBRATIONS OF SUBSTITUTIONAL IMPURITIES IN SEMICONDUCTORS
The Green's function technique has been studied in detail, permitting numerical calculations of mean-square amplitudes in perfect and impure lattices. The 119Sn substitutional atom is distinguished by being an isovalent impurity in Si, Ge and α-Sn, and by being an amphoteric dopant in the III-V semiconductors. Several impurity models are employed for quantitative interpretation of Mössbauer Debye-Waller factors from a systematic study by Weyer et al
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