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- W1966180842 abstract "First-principles calculations of the electronic structure of crystalline silicon and its dioxide were performed on the basis of the density functional theory. The full-potential linearized augmented plane waves method was used with the generalized gradient approximation for the exchange-correlation potential with Perdew, Burke and Ernzerhof functional. X-ray absorption near edge structure of silicon L3 spectra for these materials were calculated with the use of core-hole approach and supercells. These calculated spectra were used as reference for modeling the X-ray absorption L3 spectrum of a real silicon sample covered with a layer of natural SiO2 oxide. Comparison of the spectra obtained by the first principles calculations with the results of a high-resolution synchrotron experiments and the suggested approach to their modeling demonstrated the possibility of a complex silicon-oxygen system prospective materials and structures detailed study." @default.
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- W1966180842 date "1842-12-01" @default.
- W1966180842 modified "2023-09-29" @default.
- W1966180842 title "Report on Babbitt's soft metal boxes" @default.
- W1966180842 doi "https://doi.org/10.1016/s0016-0032(42)91277-8" @default.
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