Calculation of anharmonic OH phonon dispersion curves for the Mg(OH)2 crystal.

Abstract

Anharmonic OH phonon dispersion curves have been calculated for the Mg(OH)(2) crystal. A crystal Hamiltonian was set up for the vibrational problem, where the coordinates consists of the bond lengths of two hydroxide ions in the central unit cell. Its two-dimensional potential energy surface was constructed from first principle calculations within the… (More)
DOI: 10.1063/1.3458001

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