Fitting the Stillinger–Weber potential to amorphous silicon

Vink, R. L. C.; Barkema, G. T.; Weg, W. F. van der; Mousseau, Normand

doi:10.1016/s0022-3093(01)00342-8

Cited by 167 publications

(155 citation statements)

References 27 publications

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“…The model of a-Si studied here is a 4096-atom cubic model with box-size 43.274Å created by G. T. Barkema using a modified WWW method (27), and then relaxed by us (28) using the modified Stillinger-Weber (mSW) interatomic potential (25). The dynamical matrix was diagonalized using a Lanczos routine (29).…”

Section: Methodsmentioning

confidence: 99%

Vibrational behavior of a realistic amorphous-silicon model

Christie

Taraskin

Elliott

2007

Journal of Non-Crystalline Solids

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The vibrational properties of a high-quality realistic model of amorphous silicon are examined. The longitudinal and transverse dynamical structure factors are calculated, and fitted to a damped harmonic oscillator (DHO) function. The width Γ of the best-fit DHO to the longitudinal dynamical structure factor scales approximately as k 2 for wavevectors k 0.55Å −1 , which is above the Ioffe-Regel crossover frequency separating the propagating and diffusing regimes, occurring at k = 0.38 ± 0.03Å −1 . Using the DHO function as a fitting function for the transverse dynamical structure factor (without theoretical justification), gives a dependence of Γ ∝ k α with α ∼ 2.5 for wavevectors k 0.7Å −1 . There was no evidence for Γ ∝ k 4 behaviour for either polarization.

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Section: Methodsmentioning

confidence: 99%

Vibrational behavior of a realistic amorphous-silicon model

Christie

Taraskin

Elliott

2007

Journal of Non-Crystalline Solids

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“…Recently, Mousseau and co-workers 37 proposed a MSW potential to better describe the tetrahedral structural characteristics of amorphous silicon. Specifically, one adjustable parameter is assigned to a new value, i.e., ␥ϭ31.5 and ⑀ is reassigned as 1.648 33 eV.…”

Section: Empirical Potentials For Siliconmentioning

confidence: 99%

Global geometry optimization of silicon clusters described by three empirical potentials

Yoo

Zeng

2003

The Journal of Chemical Physics

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The ''basic-hopping'' global optimization technique developed by Wales and Doye is employed to study the global minima of silicon clusters Si n (3рnр30) with three empirical potentials: the Stillinger-Weber ͑SW͒, the modified Stillinger-Weber ͑MSW͒, and the Gong potentials. For the small-sized SW and Gong clusters (3рnр15), it is found that the global minima obtained based on the basin-hopping method are identical to those reported by using the genetic algorithm ͓Iwamatsu, J. Chem. Phys. 112, 10976 ͑2000͔͒, as well as with those by using molecular dynamics and the steepest-descent quench ͑SDQ͒ method ͓Feuston, Kalia, and Vashishta, Phys. Rev. B 37, 6297 ͑1988͔͒. However, for the mid-sized SW clusters (16рnр20), the global minima obtained differ from those based on the SDQ method, e.g., the appearance of the endohedral atom with fivefold coordination starting at nϭ17, as opposed to nϭ19. For larger SW clusters (20рn р30), it is found that the ''bulklike'' endohedral atom with tetrahedral coordination starts at n ϭ20. In particular, the overall structural features of SW Si 21 , Si 23 , Si 25 , and Si 28 are nearly identical to the MSW counterparts. With the SW Si 21 as the starting structure, a geometric optimization at the B3LYP/6-31G͑d͒ level of density-functional theory yields an isomer similar to the ground-stateisomer of Si 21 reported by Pederson et al. ͓Phys. Rev. B 54, 2863 ͑1996͔͒.

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“…by Vink et al [49] as this latest parameterization is able to describe thermal transport in Silicon, in both crystalline and amorphous phases. needed, but it has been shown that even at half the Debye temperature thermal properties computed without quantum correction were only 15% lower than the experimental values [53].…”

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confidence: 99%