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Ferroelectrics Volume 433, 2012 - Issue 1
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Original Articles

Theoretical Study on Isotope Effect for Phase Transition Temperature of Mixed K3H1-xDx(SO4)2, Mixed (H1-xDx)2SQ, Tritiated TKHS, and T2SQ Crystals

Takayoshi Ishimoto INAMORI Frontier Research Center, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka, 819-0395, Japan
&
Masanori Tachikawa Quantun Chemistry Division, Graduate School of Science, Yokohama-city University, 22-2 Seto, Kanazawa-ku, Yokohama, 236-0027, Japan
Pages 170-179 | Received 16 Apr 2012, Published online: 12 Sep 2012
 
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Abstract

We theoretically investigated the phase transition temperature (Tc ) and geometrical changes of mixed K3H1-xDx(SO4)2 and mixed (H1-xDx)2SQ crystals by using the first-principle multi-component molecular orbital method, which can take account of the quantum effect of light nucleus. The O…O distances in K3H1-xDx(SO4)2 and (H1-xDx)2SQ crystals gradually elongate and the electronic charge density around the light nucleus becomes greater, as the deuterium concentration increases. We have also predicted the Tc values of TKHS and T2SQ, with the hydrogen substituted by the tritium, as about 190 and 680 K, respectively.

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