Электронный каталог

Статья

Abalmasov, V.A.
Hydrogen Modes in KH&sub(2)PO&sub(4) under Pressure from ab initio Calculations and Inelastic Neutron Scattering / V.A.Abalmasov, A.V.Belushkin, [a.o.]. – Text : electronic // Physical Review B. – 2025. – Vol. 112, No. 21. – P. 214101. – URL: https://doi.org/10.1103/r9gl-4j51.

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 KH&sub(2)⁢PO&sub(4) (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.



ОИЯИ = ОИЯИ (JINR)2025