Tight-binding quantum molecular-dynamics simulations of hydrogen in silicon

Boucher, Derrick E.; DeLeo, Gary G.

doi:10.1103/physrevb.50.5247

Cited by 29 publications

(20 citation statements)

References 90 publications

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“…At temperatures higher than 400 K, impurity diffusion will be important, and the hydrogen-like species will have a non-negligible probability of occupying other interstitial sites, as shown in previous molecular dynamics simulations [15,16,17]. Also, at low temperatures, it is possible that hydrogen hops from BC site to BC site due to thermally assisted tunnelling, as shown by Cheng and Stavola for the boron-hydrogen complex in silicon [31].…”

Section: Discussionmentioning

confidence: 77%

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Density Control of Carbon Nanotubes through the Thickness of Fe/Al Multilayer Catalyst

Komukai

Aoki

Furuta

et al. 2006

Jpn. J. Appl. Phys.

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Isolated hydrogen and muonium in crystalline silicon have been studied by the path-integral Monte Carlo method, using a parametrized Si-H interaction derived from earlier ab initio calculations. Hydrogen and deuterium are found to be stable at the bond-centre (BC) site, but this position is metastable for muonium. Average values of the kinetic and potential energy of the defects are compared with those expected for the hydrogen-like impurities within a harmonic approximation. The backwards relaxation of the Si-atom nearest neighbours of the impurity is found to be dependent on the impurity mass (higher host-atom relaxation for higher impurity mass).

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Section: Discussionmentioning

confidence: 77%

“…Hydrogen diffusion in silicon has been studied by molecular dynamics simulations [15][16][17], which have given diffusion coefficients that compare well with experiment. However, in these methods the atomic nuclei are treated as classical particles and typical quantum effects like zero-point vibrations are not directly accessible.…”

Section: Introductionmentioning

confidence: 92%

Density Control of Carbon Nanotubes through the Thickness of Fe/Al Multilayer Catalyst

Komukai

Aoki

Furuta

et al. 2006

Jpn. J. Appl. Phys.

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“…However, at present, Menon and Subbaswamy's scheme 12 is probably the best available tight-binding molecular dynamics scheme as it includes various improvements over the previous methods. [13][14][15][16] This method has already been applied to study silicon clusters and bulk crystalline silicon and does extremely well in reproducing their properties. 12 Therefore, we have used the same parameters for Si-Si interactions as used by Menon and Subbaswamy.…”

Section: Introductionmentioning

confidence: 99%

Ground State Geometries and Vibrational Spectra of Small Hydrogenated Silicon Clusters using Nonorthogonal Tight-Binding Molecular Dynamics

Gupte

Prasad

1998

Int. J. Mod. Phys. B

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We report a systematic study of ground state structures, vibrational spectra, cohesive energies and HOMO-LUMO gaps of small SinHm clusters (n = 1, 2 and m = 1-6) and their deuterated derivatives based on the nonorthogonal tight-binding molecular dynamics scheme. The ground state structures have been obtained by using simulated annealing. The bond lengths, bond angles and the frequencies of normal modes are found to be in good agreement with available experimental data and ab initio calculations. Our calculation of cohesive energies indicate SiH 2 to be more stable than SiH 3 or SiH and Si 2 H 4 , more stable than Si 2 H 3 or Si 2 H 5 .

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“…11,14 Given such discrepancies it is not surprising little agreement exists regarding the behavior of the diffusivity, especially at lower temperatures. 9 Most theoretical studies of the hydrogen dynamics have been based on classical trajectory simulations 8,9,16 and are therefore restricted to high temperatures. Quantum mechanical treatments employing equilibrium path integral calculations of thermodynamic averages and distribution functions [17][18][19] have concluded that nonclassical effects can be significant at low temperatures.…”

Section: Introductionmentioning

confidence: 99%

Path integral study of hydrogen and deuterium diffusion in crystalline silicon

Forsythe

Makri

1998

The Journal of Chemical Physics

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We use classical and quantum mechanical methods to calculate the site-to-site hopping rate of hydrogen impurities in crystalline silicon over a wide range of temperatures. The calculations employ a parameterized version of a potential surface calculated via density functional methods, expanded through quadratic terms about a Cartesian reaction path with a flexible reference. The hopping rate is obtained from the time integral of a flux correlation function which is evaluated using classical molecular dynamics and real-time path integral techniques. The latter are based on the quasiadiabatic propagator discretization and utilize a combination of discrete variable representations and Monte Carlo sampling for the evaluation of the resulting multidimensional integrals. Our results indicate that quantum mechanical tunneling plays a significant role in the diffusion process even above room temperature. In addition, the calculated diffusion rate exhibits a reverse isotope effect in the domain between activated and tunneling dynamics which arises from the zero point energy of the hydrogen atom in the direction perpendicular to the line connecting two stable minima.

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Tight-binding quantum molecular-dynamics simulations of hydrogen in silicon

Cited by 29 publications

References 90 publications

Density Control of Carbon Nanotubes through the Thickness of Fe/Al Multilayer Catalyst

Density Control of Carbon Nanotubes through the Thickness of Fe/Al Multilayer Catalyst

Ground State Geometries and Vibrational Spectra of Small Hydrogenated Silicon Clusters using Nonorthogonal Tight-Binding Molecular Dynamics

Path integral study of hydrogen and deuterium diffusion in crystalline silicon

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