Molecular orbital approach to the optical nonlinearities of fresnoite-type crystals

Nozomu Uchida, Satoshi Tanaka, Keizo Uematsu, Takumi Fujiwara, Takayuki Komatsu

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)


Hyperpolarizability (β) values have been evaluated by means of molecular orbital calculation for the clusters which simulate the fresnoit type crystals, Ba2TiGe2O8(BTG), Ba2TiSi2O8 (BTS), and Sr2TiSi2O8 (STS). The experimental results have suggested that the second order optical nonlinearity of the crystals were strongly affected by the distortion of the crystal structure. In this study, β values were calculated for distorted clusters of BTG, BTS, and STS crystals. The obtained β values increase both with axial (c-axis direction) and equatorial (in c-plane) expansions of the unit cell. Especially, the β value of BTG cluster increased significantly with axial expansion.

Original languageEnglish
Pages (from-to)531-533
Number of pages3
JournalJournal of the European Ceramic Society
Issue number2-3
Publication statusPublished - 2007


  • Glass ceramics
  • Optical nonlinearity


Dive into the research topics of 'Molecular orbital approach to the optical nonlinearities of fresnoite-type crystals'. Together they form a unique fingerprint.

Cite this