Molecular dynamics study of dimer flipping on perfect and defective Si() surfaces

Fu, Chu‐Chun; Weissmann, Mariana; Saúl, Andrés

doi:10.1016/s0039-6028(01)01451-0

Cited by 19 publications

(6 citation statements)

References 26 publications

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“…, 25 and are ranging from 5˚to 19˚. The reported tilt angle by the exact diagonalization of the same tightbinding Hamiltonian is θ ∼ 14˚, 26 while our result based on the KS method is θ = 13.4˚with the size of the KS ν K = 30. This result indicates that the present KS method extracts the essential character of the original Hamiltonian well.…”

Section: Tilt Angle Of Surface Dimersmentioning

confidence: 51%

“…These values agree well with the exact calculation using the same Hamiltonian, E (2×1) − E (4×2) = 73.6 meV/dimer and E (2×2) − E (4×2) = 1.2 meV/dimer, respectively. 26 This shows that the numerical error with the KS method is small and the present method gives a satisfactory results in a fine energy scale with tight-binding Hamiltonian. On the other hand, we should comment that the tightbinding formulation itself can be the another origin of an error.…”

Section: Energy Difference Between Different Configurations Of Dimeri...mentioning

confidence: 56%

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Krylov Subspace Method for Molecular Dynamics Simulation Based on Large-Scale Electronic Structure Theory

2004

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For large scale electronic structure calculation, the Krylov subspace method is introduced to calculate the one-body density matrix instead of the eigenstates of given Hamiltonian. This method provides an efficient way to extract the essential character of the Hamiltonian within a limited number of basis set. Its validation is confirmed by the convergence property of the density matrix within the subspace. The following quantities are calculated; energy, force, density of states, and energy spectrum. Molecular dynamics simulation of Si(001) surface reconstruction is examined as an example, and the results reproduce the mechanism of asymmetric surface dimer.

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Section: Tilt Angle Of Surface Dimersmentioning

confidence: 51%

Section: Energy Difference Between Different Configurations Of Dimeri...mentioning

confidence: 56%

Krylov Subspace Method for Molecular Dynamics Simulation Based on Large-Scale Electronic Structure Theory

2004

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“…[31] In the variational Wannier-state method, the initial guess of the wavefunctions are prepared to be the lone-pair state of (|s +|p z )/ √ 2 for surface states and to be the sp 3 -bonding states for other (bulk) states. The three methods reproduce the energy differences satisfactorily among the (2 × 1), (2 × 2), and (4×2) surfaces, when these results are compared with those of the eigen-state calculation with the present Hamiltonian [33] and the standard ab initio calculation [34].…”

Section: Comparison Between Krylov-subspace and Wannier-state Methodsmentioning

confidence: 99%

Large-scale electronic structure theory for simulating nanostructure processes

Hoshi¹,

Fujiwara²

2006

J. Phys.: Condens. Matter

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Fundamental theories and practical methods for large-scale electronic structure calculations are given, in which the computational cost is proportional to the system size. Accuracy controlling methods for microscopic freedoms are focused on two practical solver methods, Krylov-subspace method and generalized-Wannierstate method. A general theory called the 'multi-solver' scheme is also formulated, as a hybrid between different solver methods. Practical examples are carried out in several insulating and metallic systems with 10 3 -10 5 atoms. All the theories provide general guiding principles of constructing an optimal calculation for simulating nanostructure processes, since a nanostructured system consists of several competitive regions, such as bulk and surface regions, and the simulation is designed to reproduce the competition with an optimal computational cost.

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“…In the surface of a Si-based semiconductor, each atom has two unstable dangling bonds with the presence of only one electron. In order to reduce the number of dangling bonds and maintain stability in the dimer theory, [9,10] two adjacent atoms in the surface are paired to form a strong σ bond and a weak π bond; strong bonds directly lead to the 2 × 1 rebuilding of surface atoms, which form dimer rows. [9,10] There are four kinds of dimer totally, they are Si-Si, Ge-Si, Si-Ge, Ge-Ge.…”

Section: Dimer Theorymentioning

confidence: 99%

A growth kinetics model of rate decomposition for Si _{1−
x} Ge _x alloy based on dimer theory

Dai¹,

Yao²,

Hao³

2014

Chinese Phys. B

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According to the dimer theory on semiconductor surface and chemical vapor deposition(CVD) growth characteristics of Si 1−x Ge x , two mechanisms of rate decomposition and discrete flow density are proposed. Based on these two mechanisms, the Grove theory and Fick's first law, a CVD growth kinetics model of Si 1−x Ge x alloy is established. In order to make the model more accurate, two growth control mechanisms of vapor transport and surface reaction are taken into account. The paper also considers the influence of the dimer structure on the growth rate. The results show that the model calculated value is consistent with the experimental values at different temperatures.

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Molecular dynamics study of dimer flipping on perfect and defective Si() surfaces

Cited by 19 publications

References 26 publications

Krylov Subspace Method for Molecular Dynamics Simulation Based on Large-Scale Electronic Structure Theory

Krylov Subspace Method for Molecular Dynamics Simulation Based on Large-Scale Electronic Structure Theory

Large-scale electronic structure theory for simulating nanostructure processes

A growth kinetics model of rate decomposition for Si _{1−
x} Ge _x alloy based on dimer theory

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Molecular dynamics study of dimer flipping on perfect and defective Si() surfaces

Cited by 19 publications

References 26 publications

Krylov Subspace Method for Molecular Dynamics Simulation Based on Large-Scale Electronic Structure Theory

Krylov Subspace Method for Molecular Dynamics Simulation Based on Large-Scale Electronic Structure Theory

Large-scale electronic structure theory for simulating nanostructure processes

A growth kinetics model of rate decomposition for Si 1− x Ge x alloy based on dimer theory

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A growth kinetics model of rate decomposition for Si _{1−
x} Ge _x alloy based on dimer theory