Abstract
An artificial dynamical simulated annealing technique of the Car-Parrinello-type is used to demonstrate that anharmonic localization of lattice vibrations in a perfect 3D diatomic ionic crystal can occur. Molecular dynamics simulations with the rigid-ion two-body potential model make possible a study of the properties of intrinsic gap mode eigenvectors for different crystal structures. These eigenvectors consist of two very different parts with axial symmetries: an AC vibrational component and a DC distortion of the lattice. For the same crystal potential model intrinsic gap model form more readily for the lower symmetry zinc-blende structure than for the higher symmetry fcc one.
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