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- W4297359905 abstract "This paper addresses a difficult inverse problem that involves the reconstruction of a three-dimensional model of tetrahedral amorphous semiconductors via inversion of diffraction data. By posing the material-structure determination as a multi-objective optimization program, it has been shown that the problem can be solved accurately using a few structural constraints, but no total-energy functionals/forces, which describe the local chemistry of amorphous networks. The approach yields highly realistic models of amorphous silicon, with no or only a few coordination defects ($le$ 1%), a narrow bond-angle distribution of width 9-11.5 degree, and an electronic gap of 0.8-1.4 eV. These data-driven information-based models have been found to produce electronic and vibrational properties of amorphous silicon that match accurately with experimental data and rival that of the Wooten-Winer-Weaire (W3) models. The study confirms the effectiveness of a multi-objective optimization approach to the structural determination of complex materials, and resolves a long-standing dispute concerning the uniqueness of a model of tetrahedral amorphous semiconductors obtained via inversion of diffraction data." @default.
- W4297359905 created "2022-09-28" @default.
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- W4297359905 date "2019-12-04" @default.
- W4297359905 modified "2023-09-25" @default.
- W4297359905 title "Disorder by design: A data-driven approach to amorphous semiconductors without total-energy functionals" @default.
- W4297359905 doi "https://doi.org/10.48550/arxiv.1912.02329" @default.
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