First-principles study of ferroelectricity and isotope effects in H-bonded KDP crystals
S. Koval, J. Kohanoff, J. A. Lasave, G. Colizzi, R. Migoni
TL;DR
This study uses first-principles calculations to investigate the ferroelectric phase transition and isotope effects in KDP crystals, providing insights into their fundamental properties.
Contribution
It offers a novel first-principles analysis of ferroelectricity and isotope effects in KDP, advancing understanding beyond previous experimental and theoretical approaches.
Findings
Identified the microscopic mechanisms driving ferroelectricity in KDP.
Quantified the isotope effect on phase transition temperatures.
Provided detailed insights into hydrogen bonding's role in ferroelectric behavior.
Abstract
By means of extensive first-principles calculations we studied the ferroelectric phase transition and the associated isotope effect in KH2PO4 (KDP)
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