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

TL;DR

This paper analyzes the conditions for local vibrational modes in a one-dimensional monatomic chain with impurities, deriving exact dispersion relations under open and periodic boundary conditions, and identifying critical impurity mass ratios for mode emergence.

Contribution

It provides the first unified derivation of dispersion relations for both boundary conditions using Molinari formula and determines precise impurity mass ratios for local mode appearance.

Findings

Exact dispersion relations under both boundary conditions.

Critical impurity mass ratios for local mode emergence.

Impurity position affects the critical mass ratio.

Abstract

In this paper, we revisit the lattice vibration of 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, periodic boundary condition is overwhelmingly utilized while open boundary condition is seldomly referred. Therefore we manage to obtain the dispersion relation under both boundary conditions simultaneously by Molinari formula. Secondly, in the presence of impurity, local vibration mode can emerge as long as the mass of the impurity $m'$ is smaller than the mass of the perfect atom $m$ to certain degree, which can be measured by the mass ratio $\delta=\frac{m-m'}{m}$. At periodic boundary condition, the critical mass ratio is $0$ or $\frac{1}{N}$, depending on whether the length $N$ of the chain is even or odd. At open boundary condition, the critical mass ratio is $\frac{N}{2N-1}$ if the impurity locates at the end of the chain, while it is $\frac{N}{(2N_l+1)(2N_r+1)}$ with $N_l$ and $N_r$ be the number of atoms at the left and right hand sides of the impurity if the impurity locates at the middle.