Shell model description of lattice dynamical properties of MgH2

J.LASAVE; F.DOMINGUEZ; S.KOVAL; STACHIOTTI, MARCELO; R.L.MIGONI

JOURNAL OF PHYSICS CONDENSED MATTER

IOP Publishing Ltd

Año: 2005 vol. 17 p. 7133 - 7141

0953-8984

We develop a shell model (SM) for magnesium hydride with interatomic potentials and anisotropic core?shell interactions. The model is fitted to measured Raman modes and ab initio results that we obtain for the phonons at the Gamma point. We achieve a very good agreement for the Raman and silent  phonons, while the infrared-active modes are less accurately described. Using the developed SM, we have computed the phonon dispersion throughout the Brillouin zone (BZ),which turns out to be in very good agreementwith previous first-principles results.