Open AccessTHE THEORETICAL CALCULATION OF SHG COEFFICIENTS OF β-BaB2O4 CRYSTAL
Author(s) -
Rukang Li,
Chuangtian Chen
Publication year - 1985
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.34.823
Subject(s) - cndo/2 , crystal (programming language) , materials science , atomic orbital , molecular orbital , group (periodic table) , sign (mathematics) , molecular physics , atomic physics , physics , molecule , quantum mechanics , electron , mathematics , mathematical analysis , computer science , programming language
β-BaB2O4 crystal is a new-type ultraviolet SHG crystal as found in our Institute for the first time. In this paper, on the basis of our theoretical work of "An anionic group theory of non-linear optical effects of the crystals" and the theory of odd-ordered crystal field produced by A-site cation, we have calculated SHG coefficients of β-BaB2O4 crystal by using CNDO/S approximations. The calculated values agree satisfactorily with the experimental data, for both absolute values and relative sign of the above coefficients. The result shows that the conjugate π orbitals of anionic group (B3O6)3-give major contribution to the SHG coefficients. Moreover, it also shows that the CNDO/S-approximation is a suitable method for calculating molecular orbitals of cova-lent-bonded (B3O6)3- group in crystals.