Asymptotic boundary conditions in cluster simulation of electronic structures for infinite and semi-infinite crystals. 1. infinite crystals

Karpushin, A. A.; Sorokin, A. V.

doi:10.1007/bf02578565

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2009

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“…The amorphous nature of the films was modeled with the Bethe cluster structure. [16][17][18] In this work, we started with the one-electron tight-binding-like Hamiltonian ͚ X␣,Y␤ H X␣,Y␤ ĉ X␣ + ĉ Y␤ + H.c. The conventional approach to construct this matrix is as follows.…”

Section: Introductionmentioning

confidence: 99%

Electronic structure of amorphous silicon oxynitride with different compositions

Sorokin

Karpushin

Gritsenko

et al. 2009

Journal of Applied Physics

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A revised tight-binding Hamiltonian parametrization scheme for calculating the electronic structure of both covalent and ion-covalent solids is proposed. Unlike the conventional approaches, the present nonempirical calculation does not rely on any empirical parameter. We use the atomic properties of isolated atoms to construct the matrix elements. Results show that the predicted charge transfer in SiO 2 and Si 3 N 4 , the bandgap energies of SiO 2 , Si 3 N 4 , and SiO x N y films, as well as the electron and hole barriers at the Si/ SiO 2 , Si/ Si 3 N 4 , and Si/ SiO x N y interfaces are in good agreement with the experimental findings reported in literatures.

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Section: Introductionmentioning

confidence: 99%