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- W1967506180 abstract "Monoclinic BiB 3 O 6 is an excellent nonlinear optical material with many advantages compared to other borate crystals. As one part of understanding the properties of BiB 3 O 6 , the harmonic frequencies of BiB 3 O 6 are calculated by applying the numerical-difference technique based on first-principles gradient-corrected hybrid B3PW density functional theory electronic structure calculations within the Gaussian-orbital-based CO-LCAO scheme. The complete 13 A and 14 B vibrational modes are assigned, graphically visualized and classified according to the Bi—O and B—O motions. Comparisons with previous experimental reports are discussed in detail." @default.
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- W1967506180 date "2007-08-01" @default.
- W1967506180 modified "2023-09-27" @default.
- W1967506180 title "First-principles calculation of vibrational frequencies for monoclinic tribismuth borate BiB3O6" @default.
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- W1967506180 doi "https://doi.org/10.1524/zkri.2007.222.9.449" @default.
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