Abstract
Employing ab initio calculations we have determined the structural parameters of the paraelectric and ferroelectric phases of KH2PO4, which are in good agreement with experiment. The calculations reveal that the O-O bond length and the coordinated motion of the P and K atoms have a large effect on the double-well potential for H, controlling the distance, δ, between the two equilibrium positions of the H along the O-O bond in the paraelectric phase. The calculations provide new evidence that the ferroelectric phase transition in H-bonded crystals has also a displacive feature.
| Original language | English (US) |
|---|---|
| Journal | Journal of Physics Condensed Matter |
| Volume | 14 |
| Issue number | 4 |
| DOIs | |
| State | Published - Feb 4 2002 |
| Externally published | Yes |
ASJC Scopus subject areas
- Condensed Matter Physics
- Electronic, Optical and Magnetic Materials
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Zhang, Q., Kioussis, N., Demos, S. G., & Radousky, H. B. (2002). New evidence of the displacive feature of the ferroelectric transition in KDP-type crystals. Journal of Physics Condensed Matter, 14(4). https://doi.org/10.1088/0953-8984/14/4/103