Atomic structure and lattice dynamics of Ni and Mg hydroxides

Lattice dynamics of nickel hydroxide, β-Ni(OH)2, electrode material for current batteries, has been investigated by incoherent inelastic neutron scattering. Results are discussed through comparison with the isostructural and well studied model compound, Mg(OH)2. The zone-center phonon spectra calculated in the frame of the density functional theory showed the important role of the spin–spin interactions in nickel hydroxide. Analysis of the calculated force constant matrix provided some insight into peculiarities of interatomic interactions in these layered compounds. A similar theoretical approach is applied to the investigation of the atomic structure and lattice dynamics of the β-NiOOH phase