A New Kinetic Monte Carlo Model for Investigation of Magnetic Properties of Atomic Chains
摘要
Magnetic atomic chains have potential applications in various promising fields of physics, including spintronics, quantum communication, and quantum computing. One possible approach to investigate the magnetic properties of atomic chains over large time scales is the kinetic Monte Carlo (KMC) method. In this paper, we extend the simple KMC model proposed by Li and Liu. The primary improvement involves accounting for the dependence of the frequency prefactors on the model parameters. Our results demonstrate that the empirical Meyer–Neldel rule is applicable to magnetic systems: higher energy barriers correspond to higher frequency prefactors. Using the geodesic nudged elastic band method and the harmonic approximation within the transition state theory, we calculated the corrections caused by the noncollinearity of atomic magnetic moments in the transition state. The limitations of the applicability of the proposed KMC model are discussed. It is shown that, in the general case, the dependence of the frequency prefactors on the parameters of the atomic chain cannot be neglected.