Use of anisotropic atom-atom potential functions in lattice-dynamical calculations for solid nitrogen

Abstract

For solid nitrogen, a set of ‘anisotropic’ atom-atom semi-empirical potential functions, which are easily derived from the usual ‘6-exp’ or ‘12-6’, eliminates the difficulties encountered in demonstrating the stability of the γ-phase in lattice-dynamical calculations according to the Born-von Karman procedure. Negative eigenvalues of the dynamical matrices in certain regions of the Brillouin zone disappear, the agreement with experimental data improves and the α-γ transition is foreseen.