Use of anisotropic atom-atom potential functions in lattice-dynamical calculations for solid nitrogen
- 1 June 1978
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 35 (6) , 1659-1667
- https://doi.org/10.1080/00268977800101241
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.Keywords
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