Isotope effects in hydrogen-bonded crystal KH2PO4
Abstract
The energies and wave functions of both the ground and excited states are calculated for a proton in KDP (KH2PO4) and a deuteron in DKDP (KD2PO4), respectively. On the basis of these calculations, the isotope effects on the saturated polarization and the transition temperature of the ferroelectric phase are examined. It is shown from these results that remarkable isotope effects are caused by the isotope dependence of changes in the ground-state energy induced by a distortion of PO4 tetrahedrons.
- Publication:
-
Physical Review Letters
- Pub Date:
- September 1991
- DOI:
- 10.1103/PhysRevLett.67.1306
- Bibcode:
- 1991PhRvL..67.1306S
- Keywords:
-
- 77.80.Bh;
- 05.70.Fh;
- 77.30.+d;
- Phase transitions and Curie point;
- Phase transitions: general studies