第一原理計算から見た水素結合誘電体の同位体効果
1998 年 40 巻 1 号 p. 77-82
詳細
1998 年 40 巻 1 号 p. 77-82
First principles calculation for K3H (SO4) 2 is performed to investigate the origin of the isotope effect in hydrogen-bonded (anti) ferroelectric materials by taking account of the zero-point oscillation effects of the proton and the deuteron. The calculated proton potential surface is not a double-well-type, but it makes the positions of the hydrogen and the deuterium different. The shrinkage of the dipole moment due to the zero-point oscillation of the proton is also important.
