Local vibrational mode of an impurity in a monatomic linear chain under open and periodic boundary conditions

Abstract

In this paper, we revisit the lattice vibration of a one-dimensional monatomic linear chain under open and periodic boundary conditions, and give the exact conditions for the emergence of the local vibration mode when one of the atoms is replaced by an impurity. Our motivation is twofold. Firstly, in deriving the dispersion relation of the atoms, the periodic boundary condition is overwhelmingly utilized while the open boundary condition is seldom used. Therefore we manage to obtain the dispersion relation under both boundary conditions simultaneously by the Molinari formula. Secondly, in the presence of an impurity, the local vibration mode can emerge as long as the mass of the impurity is smaller than the mass of the perfect atom m to a certain degree, which can be measured by the mass ratio . At the periodic boundary condition, the critical mass ratio is 0 or , depending on whether the length N of the chain is even or odd. At the open boundary condition, the critical mass ratio is if the impurity locates at the end of the chain, while it is with Nl and Nr the number of atoms at the left- and right-hand sides of the impurity if the impurity locates at the middle.