KFU. Card publication. Hydrogen modes in KH2PO4 under pressure from ab initio calculations and inelastic neutron scattering

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HYDROGEN MODES IN KH2PO4 UNDER PRESSURE FROM AB INITIO CALCULATIONS AND INELASTIC NEUTRON SCATTERING

Form of presentation

Articles in international journals and collections

Year of publication

2025

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Authors, employees of KFU

Belushkin Aleksandr Vladislavovich, author

Bibliographic description in the original language

Abalmasov V. A. Hydrogen modes in KH2PO4 under pressure from ab initio calculations and inelastic neutron scattering// V. A. Abalmasov, A. S. Ivanov, R. A. Sadykov, A. V. Belushkin // Phys. Rev. B. -2025. v.112. 214101-1-214101-11.

Annotation

The nature of the phonon triplet in the region of OH-stretching modes in hydrogen-bonded materials is often explained by the interplay of OH-stretching modes and combinations and overtones of OH-bending modes. To elucidate both contributions in KH2PO4 (KDP), we compare the pressure dependence of the OH-bending and stretching modes from ab initio calculations and inelastic neutron scattering (INS) measurements. The ab initio calculations predict a hardening of OH-bending modes and a softening of OH-stretching modes with pressure. At the same time, INS measurements in the region of OH-stretching modes indicate a hardening of the phonon triplet together with the bending modes. This means that this triplet in INS measurements is mainly due to combinations and overtones of OH-bending modes, while the intensity of OH-stretching modes appears to be relatively low. This conclusion may also apply to other hydrogen-bonded materials.

Keywords

hydrogen-bonded materials, neutron scattering, spectroscopy, ab-initio calculations, high pressure

The name of the journal

Phys. Rev. B

Please use this ID to quote from or refer to the card

https://repository.kpfu.ru/eng/?p_id=320921&p_lang=2

Full metadata record

Field DC	Value	Language
dc.contributor.author	Belushkin Aleksandr Vladislavovich	ru_RU
dc.date.accessioned	2025-01-01T00:00:00Z	ru_RU
dc.date.available	2025-01-01T00:00:00Z	ru_RU
dc.date.issued	2025	ru_RU
dc.identifier.citation	Abalmasov V. A. Hydrogen modes in KH2PO4 under pressure from ab initio calculations and inelastic neutron scattering// V. A. Abalmasov, A. S. Ivanov, R. A. Sadykov, A. V. Belushkin // Phys. Rev. B. -2025. v.112. 214101-1-214101-11.	ru_RU
dc.identifier.uri	https://repository.kpfu.ru/eng/?p_id=320921&p_lang=2	ru_RU
dc.description.abstract	Phys. Rev. B	ru_RU
dc.description.abstract	The nature of the phonon triplet in the region of OH-stretching modes in hydrogen-bonded materials is often explained by the interplay of OH-stretching modes and combinations and overtones of OH-bending modes. To elucidate both contributions in KH2PO4 (KDP), we compare the pressure dependence of the OH-bending and stretching modes from ab initio calculations and inelastic neutron scattering (INS) measurements. The ab initio calculations predict a hardening of OH-bending modes and a softening of OH-stretching modes with pressure. At the same time, INS measurements in the region of OH-stretching modes indicate a hardening of the phonon triplet together with the bending modes. This means that this triplet in INS measurements is mainly due to combinations and overtones of OH-bending modes, while the intensity of OH-stretching modes appears to be relatively low. This conclusion may also apply to other hydrogen-bonded materials.	ru_RU
dc.language.iso	ru	ru_RU
dc.subject	hydrogen-bonded materials	ru_RU
dc.subject	neutron scattering	ru_RU
dc.subject	spectroscopy	ru_RU
dc.subject	ab-initio calculations	ru_RU
dc.subject	high pressure	ru_RU
dc.title	Hydrogen modes in KH2PO4 under pressure from ab initio calculations and inelastic neutron scattering	ru_RU
dc.type	Articles in international journals and collections	ru_RU