TY - JOUR
T1 - Interplay between proton ordering and ferroelectric polarization in H-bonded KDP-type crystals
AU - Koval, S.F.
AU - Kohanoff, Jorge
AU - Migoni, R.L.
AU - Bussmann-Holder, A.
PY - 2001
Y1 - 2001
N2 - 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. (C) 2001 Elsevier Science B.V. All rights reserved.
AB - 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. (C) 2001 Elsevier Science B.V. All rights reserved.
UR - http://www.scopus.com/inward/record.url?scp=0034826516&partnerID=8YFLogxK
U2 - 10.1016/S0927-0256(01)00172-0
DO - 10.1016/S0927-0256(01)00172-0
M3 - Article
SN - 0927-0256
VL - 22
SP - 87
EP - 93
JO - Computational Materials Science
JF - Computational Materials Science
IS - 1-2
ER -