Reinventing atomistic magnetic simulations with spin-orbit coupling

Article

关键词: MAGNETOCRYSTALLINE ANISOTROPY ENERGY;    MOLECULAR-DYNAMICS SIMULATIONS;    TEMPERATURE;    IRON;    BCC;    MIGRATION;    VACANCY;    MAGNONS;    STATE;   

DOI  :  10.1103/PhysRevB.93.060402

来源: SCIE

【 摘 要 】

We propose a powerful extension to combined molecular and spin dynamics that fully captures the coupling between the atomic and spin subsystems via spin-orbit interactions. Its foundation is the inclusion of the local magnetic anisotropies that arise as a consequence of the lattice symmetry breaking due to phonons or defects. We demonstrate that our extension enables the exchange of angular momentum between the atomic and spin subsystems, which is critical to the challenges arising in the study of fluctuations and nonequilibrium processes in complex, natural, and engineered magnetic materials.

【 授权许可】

Free