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The Origin of Nonlinearities in K[B 5 O 6 (OH) 4 ] · 2 H 2 O Crystal
Author(s) -
Xue Dongfeng,
Zhang Siyuan
Publication year - 1997
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/1521-3951(199704)200:2<351::aid-pssb351>3.0.co;2-9
Subject(s) - boron , valence (chemistry) , crystal (programming language) , nonlinear optical , crystallography , chemistry , crystal structure , nonlinear system , materials science , computational chemistry , analytical chemistry (journal) , physics , computer science , organic chemistry , quantum mechanics , programming language
In this paper the origin of nonlinearities of the K[B 5 O 6 (OH) 4 ] · 2 H 2 O (KB 5 ) crystal has been investigated from a comprehensive view‐point by using the bond‐valence theory of complex crystals. The results of the calculation ( d 31 = —1.18 × 10 —10 esu, d 32 = 0.20 × 10 —10 esu, and d 33 = —1.03 × 10 —9 esu) are in good agreement with experimental data. For the first time we pointed out that its nonlinearities come from the H(2)–O(2) bonds and the [B 5 O 6 (OH) 4 ] — group, and estimated its larger nonlinear optical (NLO) coefficient d 33 .