D. Bonart, A SHELL-MODEL ANALYSIS OF THE STRUCTURE AND DYNAMICS OF CRYSTAL EDGESOF ALKALI-HALIDES, Journal of physics. Condensed matter, 8(27), 1996, pp. 4881-4888
The static relaxation and the lattice dynamics of rectangular edges of
quadratic bars of four rock-salt-structured alkali halides is calcula
ted using a shell model. The relaxation includes a large-scale contrac
tion of the bar as well as tip-localized microscopic static displaceme
nts. The phonon spectra of relaxed quadratic bars are presented and mo
des localized at the edges are identified.