Calculation of the energy levels of a neutral vacancy and of self-interstitials in silicon

Kauffer, Edith; Pécheur, P.; Gerl, M.

doi:10.1088/0022-3719/9/12/015

Cited by 49 publications

(15 citation statements)

References 25 publications

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“…For example, point defects are often studied using a three-dimensional cluster of atoms to simulate the infinite solid. Such clusters have free surfaces [4], or have their surface bonds saturated with hydrogen atoms [5,6], or are connected with identical clusters so as to form a superlattice of point defects [7,81 (periodic boundary conditions), or are sufficiently large so that boundary conditions become irrelevant [9,10]. Free crystal surfaces and interfaces between crystals are also sometimes simulated by finite clusters of atoms [ 111.…”

Section: Pantelides Et Almentioning

confidence: 99%

“…Many attempts have also been made to use such Hamiltonians to describevacancies [4,5,7,9, lo], surfaces [12,20-221, and interfaces [30], using clusters, slabs, and superlattices, respectively, with varying degrees of success. Our first attempt was to formulate these same problems in the Koster-Slater Green's function scattering-theoretic method described above in order to demonstrate the power of the method by direct comparison of results.…”

Section: Empirical Tight-binding Hamiltoniansmentioning

confidence: 99%

“…They carried out calculations for several cluster sizes and concluded that even clusters containing as many as 70 atoms could not provide accurate energy levels [7], mainly because the clusters were not large enough to contain the bound-state wave function. Kauffer, Pecheur, and Gerl [9] and Joannopoulos and Mele [ 101 independently obtained accurate solutions for the tight-binding vacancy by using clusters of more than 2000 atoms. For such giant clusters, direct diagonalization of the secular matrix is not possible and one usually concentrates on calculating the local density of states at a given atom (such as one of the atoms next to the vacant site at the center of the cluster).…”

Section: A the Single Vacancymentioning

confidence: 99%

See 2 more Smart Citations

Green's function scattering-theoretic methods for point defects, surfaces, and interfaces in solids

Pantelides

Bernholc

Pollmann

et al. 2009

Int. J. Quantum Chem.

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We have recently developed novel ways to describe the electronic structure of point defects, surfaces, and interfaces in semiconductors, making use of the original Koster-Slater ideas for localized perturbations in otherwise periodic solids. In this article we give a brief review of the method and our applications to the vacancy, free surfaces, and interfaces of several tetrahedral semiconductors and SiOz, using both empirical tight-binding and self-consistent Hamiltonians.

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Section: Pantelides Et Almentioning

confidence: 99%

Section: Empirical Tight-binding Hamiltoniansmentioning

confidence: 99%

Section: A the Single Vacancymentioning

confidence: 99%

See 1 more Smart Citation

Green's function scattering-theoretic methods for point defects, surfaces, and interfaces in solids

Pantelides

Bernholc

Pollmann

et al. 2009

Int. J. Quantum Chem.

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“…We have already noticed that this is not the case of orthogonal TB models like the sp3s* one which gives very bad effective masses. The agreement for the lowest conduction bands with first principles calculations can be improved with next-nearest TB [ 12] and for higher energy bands one has to consider third-nearest and three-centers TB interactions [ 13] or take a minimal basis with s, p and d atomic functions. We have applied these different models to spherical silicon nanocrystallites.…”

Section: Blue Shift Of Silicon Cluster Gapsmentioning

confidence: 99%

“…b) Third nearest neighbors parameters [13]. c) Second nearest neighbors parameters [12]. d) First nearest neighbors sp 3 s* parameters [2].…”

Section: Fig 2 Comparison Between Different Etb Models For Si Clustementioning

confidence: 99%

Empirical Tight-Binding Applied to Silicon Nanoclusters

1997

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The calculation of the electronic structure of silicon nanostructures is used to discuss the accuracy of results obtained by the tight-binding method. We first show that the level of refinement of the tight-binding approximation must be adapted to the calculated property. For example, an accurate description of both the valence and conduction bands which can be achieved with a 3rd-nearest neighbor approximation is necessary to calculate the variation of the gap energy with the silicon crystallite size. The sp3s* model which gives a bad description of the conduction band underestimates the confinement energy but can give good results when it is used to determine the variation of the crystallite band gap with pressure. To study Si-Ill (BC-8) nanocrystallites, we show that a good description of the bulk band structure can be obtained with non-orthogonal tightbinding but due to the large number of nearest neighbors one must take analytical variations of the parameter with interatomic distances. The parameters involved in these expressions can be easily fitted to the bulk band structures using the k-point symmetry without requiring the use of group theory. Finally we discuss the effect of increasing the size of the minimal-basis set and we show that it would be possible to get the values of the tight-binding parameters from a first-principles localized states band structure calculation avoiding the fit to the energy dispersion curves.

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Energies and Structures of (111) Coincidence Twist Boundaries in 3C‐SiC, Diamond, and Silicon

Kohyama

Yamamoto

Doyama

1986

Physica Status Solidi (b)

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The energies and structures of (111) coincidence twist boundaries in covalent crystals, 3C-SIC, diamond, and silicon are calculated for the first time using the tight-binding type electronic theory (bond orbital model). The repulsive interactions between atoms a t short distances are expressed by Born-Mayer potentials. After lattice relaxation, the energies of the twist boundaries do not scale with the Z-values in each material.Die Energien und Strukturen von (1 11) Koinzidenzverdrehungskorngrenzen in kovalenten Kristallen, 3C-SiC, Diamant und Silizium werden erstmals unter Verwendung der Elektronentheorie in der Naherung starker Kopplung (bond orbital model) berechnet. Die AbstoBungspotentiale zwischen Atomen mit geringen Abstanden werden durch Born-Mayer-Potentiale ausgedriickt. Nach Gitterrelaxation steigen in allen Materialien die Energien der Verdrehungskorngrenzen nicht mit den Z-Werten.

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Calculation of the energy levels of a neutral vacancy and of self-interstitials in silicon

Cited by 49 publications

References 25 publications

Green's function scattering-theoretic methods for point defects, surfaces, and interfaces in solids

Green's function scattering-theoretic methods for point defects, surfaces, and interfaces in solids

Empirical Tight-Binding Applied to Silicon Nanoclusters

Energies and Structures of (111) Coincidence Twist Boundaries in 3C‐SiC, Diamond, and Silicon

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