177 research outputs found
Million-atom molecular dynamics simulation by order-N electronic structure theory and parallel computation
Parallelism of tight-binding molecular dynamics simulations is presented by
means of the order-N electronic structure theory with the Wannier states,
recently developed (J. Phys. Soc. Jpn. 69,3773 (2000)). An application is
tested for silicon nanocrystals of more than millions atoms with the
transferable tight-binding Hamiltonian. The efficiency of parallelism is
perfect, 98.8 %, and the method is the most suitable to parallel computation.
The elapse time for a system of atoms is 3.0 minutes by a
computer system of 64 processors of SGI Origin 3800. The calculated results are
in good agreement with the results of the exact diagonalization, with an error
of 2 % for the lattice constant and errors less than 10 % for elastic
constants.Comment: 5 pages, 3 figure
The influence of the dechanneling process on the photon emission by an ultra-relativistc positron channeling in a periodically bent crystal
We investigate, both analytically and numerically, the influence of the
dechanneling process on the parameters of undulator radiation generated by
ultra-relativistic positron channelling along a crystal plane, which is
periodically bent. The bending might be due either to the propagation of a
transverse acoustic wave through the crystal, or due to the static strain as it
occurs in superlattices. In either case the periodically bent crystal serves as
an undulator which allows to generate X-ray and gamma-radiation.
We propose the scheme for accurate quantitative treatment of the radiation in
presence of the dechanneling. The scheme includes (i) the analytic expression
for spectral-angular distribution which contains, as a parameter, the
dechanneling length, (ii) the simulation procedure of the dechanneling process
of a positron in periodically bent crystals. Using these we calculate the
dechanneling lengths of 5 GeV positrons channeling in Si, Ge and W crystals,
and the spectral-angular and spectral distributions of the undulator over broad
ranges of the photons. The calculations are performed for various parameters of
the channel bending.Comment: published in J. Phys. G: Nucl. Part. Phys. 27 (2001) 95-125,
http://www.iop.or
Theoretical study of the insulating oxides and nitrides: SiO2, GeO2, Al2O3, Si3N4, and Ge3N4
An extensive theoretical study is performed for wide bandgap crystalline
oxides and nitrides, namely, SiO_{2}, GeO_{2}, Al_{2}O_{3}, Si_{3}N_{4}, and
Ge_{3}N_{4}. Their important polymorphs are considered which are for SiO_{2}:
-quartz, - and -cristobalite and stishovite, for
GeO_{2}: -quartz, and rutile, for Al_{2}O_{3}: -phase, for
Si_{3}N_{4} and Ge_{3}N_{4}: - and -phases. This work
constitutes a comprehensive account of both electronic structure and the
elastic properties of these important insulating oxides and nitrides obtained
with high accuracy based on density functional theory within the local density
approximation. Two different norm-conserving \textit{ab initio}
pseudopotentials have been tested which agree in all respects with the only
exception arising for the elastic properties of rutile GeO_{2}. The agreement
with experimental values, when available, are seen to be highly satisfactory.
The uniformity and the well convergence of this approach enables an unbiased
assessment of important physical parameters within each material and among
different insulating oxide and nitrides. The computed static electric
susceptibilities are observed to display a strong correlation with their mass
densities. There is a marked discrepancy between the considered oxides and
nitrides with the latter having sudden increase of density of states away from
the respective band edges. This is expected to give rise to excessive carrier
scattering which can practically preclude bulk impact ionization process in
Si_{3}N_{4} and Ge_{3}N_{4}.Comment: Published version, 10 pages, 8 figure
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
The influence of size effect on the electronic and elastic properties of diamond films with nanometer thickness
The atomic structure and physical properties of few-layered oriented
diamond nanocrystals (diamanes), covered by hydrogen atoms from both sides are
studied using electronic band structure calculations. It was shown that energy
stability linear increases upon increasing of the thickness of proposed
structures. All 2D carbon films display direct dielectric band gaps with
nonlinear quantum confinement response upon the thickness. Elastic properties
of diamanes reveal complex dependence upon increasing of the number of
layers. All theoretical results were compared with available experimental data.Comment: 16 pages, 5 figures, 3 table
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