КФУ. Карточка публикации. Hydrogen modes in KH2PO4 under pressure from ab initio calculations and inelastic neutron scattering

КАЗАНСКИЙ
ФЕДЕРАЛЬНЫЙ УНИВЕРСИТЕТ

RUS

- EN
- 中文
- ES

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

Форма представления

Статьи в зарубежных журналах и сборниках

Год публикации

2025

Язык

английский

Авторы, сотрудники КФУ

Белушкин Александр Владиславович, автор

Библиографическое описание на языке оригинала

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.

Аннотация

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.

Ключевые слова

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

Название журнала

Phys. Rev. B

Пожалуйста, используйте этот идентификатор, чтобы цитировать или ссылаться на эту карточку

https://repository.kpfu.ru/?p_id=320921

Полная запись метаданных

Поле DC	Значение	Язык
dc.contributor.author	Белушкин Александр Владиславович	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/?p_id=320921	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	Статьи в зарубежных журналах и сборниках	ru_RU