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Potential energy surface and energy levels for OH-stretching modes in ferroelectric KH2PO4 from first-principles calculation
Russian version
Abalmasov V. A.1
1Sobolev Institute of Mathematics, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia
Email: v.a.abalmasov@math.nsc.ru
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Hydrogen-bonded ferroelectrics are distinguished by two stable positions of the hydrogen atom along the bond, corresponding to different signs of ferroelectric polarization. In this paper, the potential energy surface for a hydrogen atom along the hydrogen bond in KH2PO4 (KDP) is calculated using density functional theory (DFT) at fixed positions of other lattice atoms corresponding to the ferroelectric phase. This potential has one minimum and is strongly asymmetric for the mode A1, in contrast to the double-well potential calculated at the relaxed positions of the lattice atoms. The excitation energy for hydrogen atoms in this potential is close to the frequencies of OH-stretching modes obtained using DFT in the harmonic approximation, the sufficiency of which for light atoms, however, is not obvious in advance. As a result, the frequencies change in a similar way upon deuteration, which is consistent with experimental data. At the same time, the frequencies of OH-stretching modes soften under pressure, which is very unusual and reflects the presence of two stable proton positions along the bond. These results can also be applied to other materials with hydrogen bonds. Keywords: hydrogen bonds, OH-stretching modes, potential energy surface, ferroelectrics, KH2PO4.
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