Analysis of the possibility of excitation of soliton-like waves in crystals using the ab initio method and molecular dynamic simulation

Abstract

In this article, using the first-principle approach and the method of molecular dynamics, the authors investigate the properties of a Pt3Al crystal with a view to the possibility of the existence of such waves of soliton-like waves as discrete breathers. Methodical aspects of crystal models building are presented, with the analysis of the advantages and disadvantages of each method. Such crystal properties as the density distribution of phonon states, dispersion curves, and electron density distribution are studied. Based on the density functional theory, it is shown that the spectrum of the crystal does not have a through band gap, however, along the <100> directions, it is possible to excite high-amplitude long-lived modes on Al atoms. The results indicate the benefit of the concept of discrete breathers in the investigated crystal.