Atomic structure and lattice dynamics of Ni and Mg hydroxides

Lattice dynamics of nickel hydroxide, beta-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 beta-NiOOH phase. (C) 2010 Elsevier B.V. All rights reserved.