63 research outputs found
Spontaneous polarization and piezoelectricity in boron nitride nanotubes
Ab initio calculations of the spontaneous polarization and piezoelectric
properties of boron nitride nanotubes show that they are excellent
piezoelectric systems with response values larger than those of piezoelectric
polymers. The intrinsic chiral symmetry of the nanotubes induces an exact
cancellation of the total spontaneous polarization in ideal, isolated nanotubes
of arbitrary indices. Breaking of this symmetry by inter-tube interaction or
elastic deformations induces spontaneous polarization comparable to those of
wurtzite semiconductors.Comment: 5 pages in PRB double column format, 3 figure
Tight-binding study of structure and vibrations of amorphous silicon
We present a tight-binding calculation that, for the first time, accurately
describes the structural, vibrational and elastic properties of amorphous
silicon. We compute the interatomic force constants and find an unphysical
feature of the Stillinger-Weber empirical potential that correlates with a much
noted error in the radial distribution function associated with that potential.
We also find that the intrinsic first peak of the radial distribution function
is asymmetric, contrary to usual assumptions made in the analysis of
diffraction data. We use our results for the normal mode frequencies and
polarization vectors to obtain the zero-point broadening effect on the radial
distribution function, enabling us to directly compare theory and a high
resolution x-ray diffraction experiment
Raman Study of Oxygen Reduced and Re-Oxidized Strontium Titanate
We report Raman study of oxygen-reduced single crystal strontium titanate. Oxygen reduction leads to the appearance of the forbidden first order Raman peaks, as well as new spectral features attributed to the local vibrational modes associated with oxygen vacancies. This assignment is supported by ab initio calculations of phonon modes in SrTiO3 with introduced oxygen vacancies. Raman studies of re-oxidized samples show the same spectra as the initial single crystals. Comparison of Raman spectra of SrTiO3 thin films and reduced SrTiO3 single crystals demonstrates the importance of other factors such as polar grain boundaries in the lattice dynamical behavior of thin films
Numerical study of anharmonic vibrational decay in amorphous and paracrystalline silicon
The anharmonic decay rates of atomic vibrations in amorphous silicon (a-Si)
and paracrystalline silicon (p-Si), containing small crystalline grains
embedded in a disordered matrix, are calculated using realistic structural
models. The models are 1000-atom four-coordinated networks relaxed to a local
minimum of the Stillinger-Weber interatomic potential. The vibrational decay
rates are calculated numerically by perturbation theory, taking into account
cubic anharmonicity as the perturbation. The vibrational lifetimes for a-Si are
found to be on picosecond time scales, in agreement with the previous
perturbative and classical molecular dynamics calculations on a 216-atom model.
The calculated decay rates for p-Si are similar to those of a-Si. No modes in
p-Si reside entirely on the crystalline cluster, decoupled from the amorphous
matrix. The localized modes with the largest (up to 59%) weight on the cluster
decay primarily to two diffusons. The numerical results are discussed in
relation to a recent suggestion by van der Voort et al. [Phys. Rev. B {\bf 62},
8072 (2000)] that long vibrational relaxation inferred experimentally may be
due to possible crystalline nanostructures in some types of a-Si.Comment: 9 two-column pages, 13 figure
Structure and physical properties of paracrystalline atomistic models of amorphous silicon
We have examined the structure and physical properties of paracrystalline molecular dynamics
models of amorphous silicon. Simulations from these models show qualitative agreement with the
results of recent mesoscale fluctuation electron microscopy experiments on amorphous silicon and
germanium. Such agreement is not found in simulations from continuous random network models.
The paracrystalline models consist of topologically crystalline grains which are strongly strained and a disordered matrix between them. We present extensive structural and topological characterization of the medium range order present in the paracrystalline models and examine their physical properties, such as the vibrational density of states, Raman spectra, and electron density of states. We show by direct simulation that the ratio of the transverse acoustic mode to transverse optical mode intensities ITA /ITO in the vibrational density of states and the Raman spectrum can provide a measure of medium range order. In general, we conclude that the current paracrystalline
models are a good qualitative representation of the paracrystalline structures observed in the
experiment and thus provide guidelines toward understanding structure and properties of
medium-range-ordered structures of amorphous semiconductors as well as other amorphous
materials
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