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Jun Yang, Michael Dolg

First-principles calculation of vibrational frequencies for monoclinic tribismuth borate BiB₃O₆

Keywords: Tribismuth borate, First-principles, Density functional theory, Harmonic phononic frequency, Vibrational mode

Monoclinic BiB₃O₆ is an excellent nonlinear optical material with many advantages compared to other borate crystals. As one part of understanding the properties of BiB₃O₆, the harmonic frequencies of BiB₃O₆ 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 13A and 14B 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.

Zeitschrift für Kristallographie, Oldenbourg Wissenschaftsverlag

Print ISSN: 0044-2968
Volume: 222, 09/2007
Pages: 449 - 458

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