Unified lattice dynamics model for hydrogen-bonded crystals

A unified atomistic lattice dynamics model to be used for the investigation of dielectric crystals having a network of hydrogen bonds is suggested. The model appropriately describes a set of lattice dynamical characteristics, namely phonon frequencies in the Brillouin zone center, phonon dispersion relations, density of phonon states, partial density of states, dispersion of atomic mean-square displacements, and structure factors. A good agreement between the calculated and the experimental data obtained for seven of the KH2PO4-type crystals, namely CsH2PO4, CsD2PO4, RbD2PO4, PbHPO4, PbDPO4, TlH2PO4, and TlD2PO4 proves the reliability of the suggested model.

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