第一原理計算から見た水素結合誘電体の同位体効果 First Principles Study of Isotope Effect in Hydrogen-Bonded Materials
First principles calculation for K<SUB>3</SUB>H (SO<SUB>4</SUB>) <SUB>2</SUB> 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.
日本結晶学会誌 40(1), 77-82, 1998-02-28
The Crystallographic Society of Japan