A molecular dynamics study of [111]-polarized gap discrete breathers in a crystal with NaCl-type structure

Molecular dynamics simulations show that a gap discrete breather (DB) polarized along the [111] direction can be excited in a crystal with NaCl-type structure and significantly different masses of anions and cations. The DB exists in both a nondeformed crystal and one subjected to significant uniaxial or biaxial elastic deformation. The dependence of the DB frequency on the amplitude at a given deformation is determined.