Hydrogen modes in KH2PO4 under pressure from ab initio calculations and inelastic neutron scattering | Sciact - Система учета научной деятельности ИМ СО РАН

Hydrogen modes in KH2PO4 under pressure from ab initio calculations and inelastic neutron scattering Научная публикация

Журнал

Physical Review B
ISSN: 2469-9969

Вых. Данные

Год: 2025, Том: 112, Номер: 21, Номер статьи : 214101, Страниц : 11 DOI: 10.1103/r9gl-4j51

Авторы

Abalmasov V.A. ¹ , Ivanov A.S. ² , Sadykov R.A. ³ , Belushkin A.V. ^4,5

Организации

1	Sobolev Institute of Mathematics, 630090 Novosibirsk, Russia
2	Institut Max von Laue–Paul Langevin, 38042 Grenoble, France
3	Institute for Nuclear Research RAS, 117312 Moscow, Russia
4	International Intergovernmental Organization Joint Institute for Nuclear Research, Frank Laboratory of Neutron Physics, 141980 Dubna, Russia
5	Institute of Physics, Kazan Federal University, 420008 Kazan, Russia

Информация о финансировании (1)

Институт математики им. С.Л. Соболева СО РАН

FWNF-2022-0021

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.

Abalmasov V.A. , Ivanov A.S. , Sadykov R.A. , Belushkin A.V.
Hydrogen modes in KH2PO4 under pressure from ab initio calculations and inelastic neutron scattering
Physical Review B. 2025. V.112. N21. 214101 :1-11. DOI: 10.1103/r9gl-4j51

Поступила в редакцию:	28 июл. 2025 г.
Принята к публикации:	9 окт. 2025 г.
Опубликована online:	1 дек. 2025 г.

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