Title of article :
Interplay between proton ordering and ferroelectric polarization in H-bonded KDP-type crystals
Author/Authors :
Koval، نويسنده , , S and Kohanoff، نويسنده , , J and Migoni، نويسنده , , R.L and Bussmann-Holder، نويسنده , , A، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2001
Pages :
7
From page :
87
To page :
93
Abstract :
The origin of ferroelectricity in KH2PO4 (KDP) is studied by first-principles electronic structure calculations. In the low-temperature phase, the collective off-centre ordering of the protons is accompanied by an electronic charge delocalization from the near and localization at the far oxygen within the O–H⋯O bonds. Electrostatic forces, then, push the K+ ions towards off-centre positions, and induce a macroscopic polarization. The analysis of the correlation between different geometrical and electronic quantities, in connection with experimental data, supports the idea that the role of tunnelling in isotopic effects is irrelevant. Instead, geometrical quantum effects appear to play a central role.
Journal title :
Computational Materials Science
Serial Year :
2001
Journal title :
Computational Materials Science
Record number :
1679125
Link To Document :
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