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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.