Open AccessVibrational spectra and first principles calculation of BaBPO5 crystal
Author(s) -
Zhang Ji,
Di Wang,
Deming Zhang,
Qingli Zhang,
Songming Wan,
Sun Dun-Lu,
Shi Yin
Publication year - 2013
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.62.037802
Subject(s) - raman spectroscopy , tetrahedron , molecular vibration , crystal (programming language) , infrared , materials science , vibration , lattice (music) , vibrational spectrum , molecular physics , lattice vibration , spectral line , crystal structure , crystallography , physics , condensed matter physics , optics , phonon , chemistry , quantum mechanics , programming language , computer science , acoustics
In this paper, the lattice vibrational modes of the nonlinear optical crystal BaBPO5 are studied using polarized Raman spectrum and the first-principles calculation. The polarized Raman spectra are obtained in different configurations and recorded in a range of 100-1600 cm-1. Combining the experimental data of the FT-IR spectrum, the lattice vibrational modes of the internal and external vibrations are analyzed by the factor group analysis method. The results indicate that the primary Raman peaks of the BaBPO5 crystal are ascribed to the internal vibrations of the PO4 and BO4 tetrahedrons, and the vibrations of the PO4 tetrahedron show strong Raman- and IR-activity. On the other hand, the first-principles calculation indicates the correlation of the vibrational modes with the atomic activities. Especially, the Raman peak located at 672 cm-1 is ascribed to the vibration of the B-O-P bond, which is the connector between the PO4 and BO4 tetrahedron. These results obtained in this work are important for understanding the micro-structures of the BaBPO5 crystal, and the further study on the crystal growth mechanism.